 vasp.6.6.1 17Jul2026 (build Sep 20 2026 15:00:24) complex                       
 executed on              LinuxNV date 2026.11.12  18:47:38
 running    1 mpi-ranks, with    1 threads/rank, on    1 nodes
 distrk:  each k-point on    1 cores,    1 groups
 distr:  one band on NCORE=   1 cores,    1 groups
 Offloading initialized ...    1 GPUs detected


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


 INCAR:
   SYSTEM = si-thermal-static
   ENCUT = 550
   PREC = Accurate
   EDIFF = 1E-6
   NSW = 20
   IBRION = 0
   ISMEAR = 0
   SIGMA = 0.05
   ISYM = 0
   LREAL = .FALSE.
   LASPH = .TRUE.
   LWAVE = .FALSE.
   LCHARG = .FALSE.
   NELM = 150
   ALGO = Normal
   NBANDS = 48
   ISTART = 0
   ICHARG = 2
   ML_LMLFF = .TRUE.
   ML_MODE = train
   ML_CTIFOR = .005
   ML_MB = 256
   ML_MCONF = 128
   ML_MCONF_NEW = 8
   TEBEG = 600
   TEEND = 600
   POTIM = 1
   MDALGO = 2
   SMASS = 0
   ML_ICRITERIA = 0
   ML_CDOUB = 1.0
   ML_NMDINT = 1
   RANDOM_SEED = 77123 0 0
   ISIF = 2

 POTCAR:    PAW_PBE Si 05Jan2001                  
 POTCAR:    PAW_PBE Si 05Jan2001                  
   SHA256 =  79d9987ad8750f624c4d6acb2a16d13abf6a777132adc04dc6c8399be72b42bb Si/POTCAR             
   COPYR  = (c) Copyright 05Jan2001 Georg Kresse                                                    
   COPYR  = This file is part of the software VASP. Any use, copying, and all other rights are regul
   COPYR  = If you do not have a valid VASP license, you may not use, copy or distribute this file. 
   VRHFIN =Si: s2p2                                                                                 
   LEXCH  = PE                                                                                      
   EATOM  =   103.0669 eV,    7.5752 Ry                                                             
                                                                                                    
   TITEL  = PAW_PBE Si 05Jan2001                                                                    
   LULTRA =        F    use ultrasoft PP ?                                                          
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                                               
   RPACOR =    1.500    partial core radius                                                         
   POMASS =   28.085; ZVAL   =    4.000    mass and valenz                                          
   RCORE  =    1.900    outmost cutoff radius                                                       
   RWIGS  =    2.480; RWIGS  =    1.312    wigner-seitz radius (au A)                               
   ENMAX  =  245.345; ENMIN  =  184.009 eV                                                          
   ICORE  =        2    local potential                                                             
   LCOR   =        T    correct aug charges                                                         
   LPAW   =        T    paw PP                                                                      
   EAUG   =  322.069                                                                                
   DEXC   =    0.000                                                                                
   RMAX   =    1.950    core radius for proj-oper                                                   
   RAUG   =    1.300    factor for augmentation sphere                                              
   RDEP   =    1.993    radius for radial grids                                                     
   RDEPT  =    1.837    core radius for aug-charge                                                  
                                                                                                    
   Atomic configuration                                                                             
    6 entries                                                                                       
     n  l   j            E        occ.                                                              
     1  0  0.50     -1785.8828   2.0000                                                             
     2  0  0.50      -139.4969   2.0000                                                             
     2  1  1.50       -95.5546   6.0000                                                             
     3  0  0.50       -10.8127   2.0000                                                             
     3  1  0.50        -4.0811   2.0000                                                             
     3  2  1.50        -4.0817   0.0000                                                             
   Description                                                                                      
     l       E           TYP  RCUT    TYP  RCUT                                                     
     0    -10.8127223     23  1.900                                                                 
     0     -7.6451159     23  1.900                                                                 
     1     -4.0811372     23  1.900                                                                 
     1      2.4879257     23  1.900                                                                 
     2     -4.0817478      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 Si 05Jan2001                  :
 energy of atom  1       EATOM= -103.0669
 kinetic energy error for atom=    0.0004 (will be added to EATOM!!)
 
 
 POSCAR: Si
  positions in cartesian coordinates
  No initial velocities read in



  MD-specific parameters
                MDALGO =   2
                 CNEXP =     9.000   14.000
 exchange-correlation table for PE
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000
 


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


 ion  position               nearest neighbor table
   1  0.983  0.015  0.001-  10 2.22  13 2.38  11 2.44   9 2.46
   2  0.505  0.011  0.974-  14 2.21  10 2.41  12 2.42   9 2.45
   3  0.008  0.504  0.992-   9 2.24  15 2.30  11 2.39  12 2.40
   4  0.497  0.512  0.007-  12 2.29  11 2.38  16 2.39  10 2.46
   5  0.006  1.000  0.496-  14 2.33  15 2.34  13 2.37   9 2.38
   6  0.497  0.002  0.505-  16 2.30  13 2.34  14 2.37  10 2.45
   7  0.005  0.492  0.493-  11 2.28  13 2.32  15 2.48  16 2.49
   8  0.509  0.488  0.510-  14 2.33  16 2.36  15 2.43  12 2.45
   9  0.118  0.150  0.120-   3 2.24   5 2.38   2 2.45   1 2.46
  10  0.632  0.122  0.117-   1 2.22   2 2.41   6 2.45   4 2.46
  11  0.121  0.629  0.132-   7 2.28   4 2.38   3 2.39   1 2.44
  12  0.628  0.628  0.122-   4 2.29   3 2.40   2 2.42   8 2.45
  13  0.126  0.125  0.626-   7 2.32   6 2.34   5 2.37   1 2.38
  14  0.637  0.120  0.624-   2 2.21   8 2.33   5 2.33   6 2.37
  15  0.124  0.630  0.628-   3 2.30   5 2.34   8 2.43   7 2.48
  16  0.612  0.639  0.629-   6 2.30   8 2.36   4 2.39   7 2.49
 

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 :     327.1419

  direct lattice vectors                    reciprocal lattice vectors
     0.000000000  5.468925913  5.468925913    -0.091425631  0.091425631  0.091425631
     5.468925913  0.000000000  5.468925913     0.091425631 -0.091425631  0.091425631
     5.468925913  5.468925913  0.000000000     0.091425631  0.091425631 -0.091425631

  length of vectors
     7.734229197  7.734229197  7.734229197     0.158353837  0.158353837  0.158353837

  position of ions in fractional coordinates (direct lattice)
     0.983204047  0.015209528  0.001074533
     0.505354652  0.010527170  0.973762681
     0.007548449  0.503960027  0.991885312
     0.496982040  0.511503194  0.006525664
     0.005579995  0.999808970  0.496404482
     0.497128993  0.002222257  0.505459807
     0.005179563  0.491618307  0.492795995
     0.508593715  0.488186343  0.510158680
     0.118067359  0.149996631  0.120085822
     0.631572130  0.122319392  0.117314282
     0.120769572  0.629056677  0.131893868
     0.627657375  0.627995445  0.122052493
     0.126060530  0.124986503  0.625518541
     0.637006248  0.119759891  0.623626209
     0.124038277  0.629546723  0.628353152
     0.612004794  0.638814284  0.628753450

  ion indices of the primitive-cell ions
   primitive index   ion index
                 1           1
                 2           2
                 3           3
                 4           4
                 5           5
                 6           6
                 7           7
                 8           8
                 9           9
                10          10
                11          11
                12          12
                13          13
                14          14
                15          15
                16          16

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

 
 
 KPOINTS: Gamma mesh                              

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    4    4    4

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
    -0.022856408  0.022856408  0.022856408     0.250000000  0.000000000  0.000000000
     0.022856408 -0.022856408  0.022856408     0.000000000  0.250000000 -0.000000000
     0.022856408  0.022856408 -0.022856408    -0.000000000 -0.000000000  0.250000000

  Length of vectors
     0.039588459  0.039588459  0.039588459

  Shift w.r.t. Gamma in fractional coordinates (k-lattice)
     0.000000000  0.000000000  0.000000000

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found     36 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.250000  0.000000  0.000000      2.000000
  0.000000  0.250000  0.000000      2.000000
  0.000000  0.000000  0.250000      2.000000
  0.250000  0.250000  0.250000      2.000000
  0.500000  0.000000  0.000000      1.000000
  0.000000  0.500000  0.000000      1.000000
  0.000000  0.000000  0.500000      1.000000
  0.500000  0.500000  0.500000      1.000000
  0.250000  0.250000  0.000000      2.000000
  0.000000  0.250000  0.250000      2.000000
  0.250000  0.000000  0.250000      2.000000
  0.500000  0.250000  0.000000      2.000000
  0.000000  0.500000  0.250000      2.000000
  0.250000  0.000000  0.500000      2.000000
  0.250000  0.250000 -0.250000      2.000000
  0.500000  0.250000  0.500000      2.000000
  0.250000  0.500000  0.000000      2.000000
  0.250000 -0.250000 -0.250000      2.000000
  0.500000  0.500000  0.250000      2.000000
  0.000000  0.250000  0.500000      2.000000
 -0.250000  0.250000 -0.250000      2.000000
  0.250000  0.500000  0.500000      2.000000
  0.500000  0.000000  0.250000      2.000000
 -0.250000  0.250000  0.000000      2.000000
  0.000000 -0.250000  0.250000      2.000000
  0.250000  0.000000 -0.250000      2.000000
  0.250000  0.250000  0.500000      2.000000
 -0.250000  0.500000 -0.250000      2.000000
  0.500000 -0.250000 -0.250000      2.000000
  0.500000  0.500000  0.000000      1.000000
  0.000000  0.500000  0.500000      1.000000
  0.500000  0.000000  0.500000      1.000000
 -0.250000  0.500000  0.250000      2.000000
  0.250000 -0.250000  0.500000      2.000000
  0.500000  0.250000 -0.250000      2.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
 -0.022856  0.022856  0.022856      2.000000
  0.022856 -0.022856  0.022856      2.000000
  0.022856  0.022856 -0.022856      2.000000
  0.022856  0.022856  0.022856      2.000000
 -0.045713  0.045713  0.045713      1.000000
  0.045713 -0.045713  0.045713      1.000000
  0.045713  0.045713 -0.045713      1.000000
  0.045713  0.045713  0.045713      1.000000
  0.000000  0.000000  0.045713      2.000000
  0.045713  0.000000  0.000000      2.000000
  0.000000  0.045713  0.000000      2.000000
 -0.022856  0.022856  0.068569      2.000000
  0.068569 -0.022856  0.022856      2.000000
  0.022856  0.068569 -0.022856      2.000000
 -0.022856 -0.022856  0.068569      2.000000
  0.022856  0.068569  0.022856      2.000000
  0.022856 -0.022856  0.068569      2.000000
 -0.068569  0.022856  0.022856      2.000000
  0.022856  0.022856  0.068569      2.000000
  0.068569  0.022856 -0.022856      2.000000
  0.022856 -0.068569  0.022856      2.000000
  0.068569  0.022856  0.022856      2.000000
 -0.022856  0.068569  0.022856      2.000000
  0.045713 -0.045713  0.000000      2.000000
  0.000000  0.045713 -0.045713      2.000000
 -0.045713  0.000000  0.045713      2.000000
  0.045713  0.045713  0.000000      2.000000
  0.045713 -0.091426  0.045713      2.000000
 -0.091426  0.045713  0.045713      2.000000
  0.000000  0.000000  0.091426      1.000000
  0.091426  0.000000  0.000000      1.000000
  0.000000  0.091426  0.000000      1.000000
  0.091426 -0.045713  0.000000      2.000000
  0.000000  0.091426 -0.045713      2.000000
 -0.045713  0.000000  0.091426      2.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =     36   k-points in BZ     NKDIM =     36   number of bands    NBANDS=     48
   number of dos      NEDOS =    301   number of ions     NIONS =     16
   non local maximal  LDIM  =      4   non local SUM 2l+1 LMDIM =      8
   total plane-waves  NPLWV = 216000
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  22273
   dimension x,y,z NGX =    60 NGY =   60 NGZ =   60
   dimension x,y,z NGXF=   120 NGYF=  120 NGZF=  120
   support grid    NGXF=   120 NGYF=  120 NGZF=  120
   ions per type =              16
   NGX,Y,Z   is equivalent  to a cutoff of  12.90, 12.90, 12.90 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  25.79, 25.79, 25.79 a.u.

 SYSTEM =  si-thermal-static                       
 POSCAR =  Si                                      

 Startparameter for this run:
   NWRITE =      2    write-flag & timer
   PREC   = accura    normal or accurate (medium, high low for compatibility)
   ISTART =      0    job   : 0-new  1-cont  2-samecut
   ICHARG =      2    charge: 1-file 2-atom 10-const
   ISPIN  =      1    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  =  550.0 eV  40.42 Ry    6.36 a.u.  14.79 14.79 14.79*2*pi/ulx,y,z
   ENINI  =  550.0     initial cutoff
   ENAUG  =  322.1 eV  augmentation charge cutoff
   NELM   =    150;   NELMIN=  2; NELMDL= -5     # of ELM steps 
   EDIFF  = 0.1E-05   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

 Ewald summation
   EWALD_CUTOFF =   4.00

 Ionic relaxation
   EDIFFG = 0.1E-04   stopping-criterion for IOM
   NSW    =     20    number of steps for IOM
   NBLOCK =      1;   KBLOCK =     20    inner block; outer block 
   IBRION =      0    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      0    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      2    stress and relaxation
   IWAVPR =     11    prediction:  0-non 1-charg 2-wave 3-comb
   MAXDIS =   0.00    maximum displacement; if above reset density
   ISYM   =      0    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

   POTIM  = 1.0000    time-step for ionic-motion
   TEIN   =  600.0    initial temperature
   TEBEG  =  600.0;   TEEND  = 600.0 temperature during run
   SMASS  =   0.03    Nose mass-parameter (am)
   estimated Nose-frequenzy (Omega)   =  0.16E+15 period in steps = 0.40E+02 mass=   0.139E-28a.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 =  28.09
  Ionic Valenz
   ZVAL   =   4.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00
  virtual crystal weights 
   VCA    =   1.00
   NELECT =      64.0000    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;   METHOD = LEGACY      
   ISMEAR =     0;   SIGMA  =   0.05  broadening in eV -4-tet -1-fermi 0-gaus
   EFERMI_NEDOS =   21; number of points for ismear=-14 and -15

 Electronic relaxation 2 (details)
   IALGO  =     38    algorithm
   LDIAG  =      T    sub-space diagonalisation (order eigenvalues)
   LSUBROT=      F    optimize rotation matrix (better conditioning)
   LROBUST=      F    robust break criterion during scf (extrapolated energy error)
   ISEARCH=      0    line search for conjugate gradient (0, 1=use gradient)
   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 =  0.52E-08  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      20.45       137.98
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.950363  1.795925 12.288640  0.903190
  Thomas-Fermi vector in A             =   2.078733
 
 Write flags
   LH5          =      F    write vaspwave.h5 (instead of legacy files WAVECAR, CHGCAR, etc.)
   LWAVE        =      F    write Kohn-Sham orbitals (WAVECAR/vaspwave.h5)
   LDOWNSAMPLE  =      F    k-point downsampling of WAVECAR
   LCHARG       =      F    write restart densities (CHGCAR/vaspwave.h5)
   LCHARGH5     =      F    write charge density to vaspwave.h5
   LTAU         =      F    evaluate kinetic energy density (TAUCAR/vaspwave.h5)
   LVTOT        =      F    write LOCPOT, total local potential
   LVHAR        =      F    write LOCPOT, Hartree potential only
   WRT_POTENTIAL= None    ! write potential to vaspout.h5
   WRT_DENSITY  = None    ! write densities to vaspout.h5
   LELF         =      F    write electronic localiz. function (ELF)
   LORBIT       =      0    0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes


 Python interface
   PLUGINS active      =      F    recompile with -DPLUGINS to activate
 
 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
   LVACPOTAV  =      F  vacuum potentials using an averaging scheme for the charge density
   VACPOTFLAT =  0.1000000 required flatness to determine vacuum potential
 
Coulomb truncation method
  LTRUNCATE          =      F  Coulomb kernel truncation to be used

 
 Exchange correlation treatment:
   GGA     = PE    functional components
   XC_C    = 1    coefficients multiplying the functional components
   LIBXC   =     F    Libxc                    
   VOSKOWN =     0    Vosko Wilk Nusair interpolation
   LHFCALC =     F    Hartree Fock is set to
   LHFONE  =     F    Hartree Fock one center treatment
   AEXX    =    0.0000 exact exchange contribution
   BEXX    =    1.0000 short-range exact exchange contribution

 Parameters of functionals:
   PE:
     No parameter
 
 Van der Waals corrections
   IVDW    =     0    specifies the selected vdW correction

 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
   LZORA     =     F  scalar relativistic for chemical shift
   LSOSHIFT  =     F  spin-orbit for chemical shift
   LBONE     =     F  B-component reconstruction in AE one-centre
   LVGVCALC  =     T  calculate vGv susceptibility
   LVGVAPPL  =     F  apply vGv susceptibility instead of pGv for G=0

 Random number generation:
   RANDOM_GENERATOR = DEFAULT
   PCG_SEED         = not used


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


 molecular dynamics for ions
   using nose mass (canonical ensemble)
 charge density and potential will be updated during run
 non-spin polarized calculation
 Variant of blocked Davidson
 Davidson routine will perform the subspace rotation
 perform sub-space diagonalisation
    after 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            16
 reciprocal scheme for non local part
 use partial core corrections
 calculate Harris-corrections to forces 
   (improved forces if not selfconsistent)
 use gradient corrections 
 use of overlap-Matrix (Vanderbilt PP)
 Gauss-broadening in eV      SIGMA  =   0.05


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


  energy-cutoff  :      550.00
  volume of cell :      327.14
      direct lattice vectors                 reciprocal lattice vectors
     0.000000000  5.468925913  5.468925913    -0.091425631  0.091425631  0.091425631
     5.468925913  0.000000000  5.468925913     0.091425631 -0.091425631  0.091425631
     5.468925913  5.468925913  0.000000000     0.091425631  0.091425631 -0.091425631

  length of vectors
     7.734229197  7.734229197  7.734229197     0.158353837  0.158353837  0.158353837


 
 k-points in units of 2pi/SCALE and weight: Gamma mesh                              
   0.00000000  0.00000000  0.00000000       0.016
  -0.02285641  0.02285641  0.02285641       0.031
   0.02285641 -0.02285641  0.02285641       0.031
   0.02285641  0.02285641 -0.02285641       0.031
   0.02285641  0.02285641  0.02285641       0.031
  -0.04571282  0.04571282  0.04571282       0.016
   0.04571282 -0.04571282  0.04571282       0.016
   0.04571282  0.04571282 -0.04571282       0.016
   0.04571282  0.04571282  0.04571282       0.016
   0.00000000  0.00000000  0.04571282       0.031
   0.04571282  0.00000000  0.00000000       0.031
   0.00000000  0.04571282  0.00000000       0.031
  -0.02285641  0.02285641  0.06856922       0.031
   0.06856922 -0.02285641  0.02285641       0.031
   0.02285641  0.06856922 -0.02285641       0.031
  -0.02285641 -0.02285641  0.06856922       0.031
   0.02285641  0.06856922  0.02285641       0.031
   0.02285641 -0.02285641  0.06856922       0.031
  -0.06856922  0.02285641  0.02285641       0.031
   0.02285641  0.02285641  0.06856922       0.031
   0.06856922  0.02285641 -0.02285641       0.031
   0.02285641 -0.06856922  0.02285641       0.031
   0.06856922  0.02285641  0.02285641       0.031
  -0.02285641  0.06856922  0.02285641       0.031
   0.04571282 -0.04571282  0.00000000       0.031
   0.00000000  0.04571282 -0.04571282       0.031
  -0.04571282  0.00000000  0.04571282       0.031
   0.04571282  0.04571282  0.00000000       0.031
   0.04571282 -0.09142563  0.04571282       0.031
  -0.09142563  0.04571282  0.04571282       0.031
   0.00000000  0.00000000  0.09142563       0.016
   0.09142563  0.00000000  0.00000000       0.016
   0.00000000  0.09142563  0.00000000       0.016
   0.09142563 -0.04571282  0.00000000       0.031
   0.00000000  0.09142563 -0.04571282       0.031
  -0.04571282  0.00000000  0.09142563       0.031
 
 k-points in reciprocal lattice and weights: Gamma mesh                              
   0.00000000  0.00000000  0.00000000       0.016
   0.25000000  0.00000000  0.00000000       0.031
   0.00000000  0.25000000  0.00000000       0.031
   0.00000000  0.00000000  0.25000000       0.031
   0.25000000  0.25000000  0.25000000       0.031
   0.50000000  0.00000000  0.00000000       0.016
   0.00000000  0.50000000  0.00000000       0.016
   0.00000000  0.00000000  0.50000000       0.016
   0.50000000  0.50000000  0.50000000       0.016
   0.25000000  0.25000000  0.00000000       0.031
   0.00000000  0.25000000  0.25000000       0.031
   0.25000000  0.00000000  0.25000000       0.031
   0.50000000  0.25000000  0.00000000       0.031
   0.00000000  0.50000000  0.25000000       0.031
   0.25000000  0.00000000  0.50000000       0.031
   0.25000000  0.25000000 -0.25000000       0.031
   0.50000000  0.25000000  0.50000000       0.031
   0.25000000  0.50000000  0.00000000       0.031
   0.25000000 -0.25000000 -0.25000000       0.031
   0.50000000  0.50000000  0.25000000       0.031
   0.00000000  0.25000000  0.50000000       0.031
  -0.25000000  0.25000000 -0.25000000       0.031
   0.25000000  0.50000000  0.50000000       0.031
   0.50000000  0.00000000  0.25000000       0.031
  -0.25000000  0.25000000  0.00000000       0.031
   0.00000000 -0.25000000  0.25000000       0.031
   0.25000000  0.00000000 -0.25000000       0.031
   0.25000000  0.25000000  0.50000000       0.031
  -0.25000000  0.50000000 -0.25000000       0.031
   0.50000000 -0.25000000 -0.25000000       0.031
   0.50000000  0.50000000  0.00000000       0.016
   0.00000000  0.50000000  0.50000000       0.016
   0.50000000  0.00000000  0.50000000       0.016
  -0.25000000  0.50000000  0.25000000       0.031
   0.25000000 -0.25000000  0.50000000       0.031
   0.50000000  0.25000000 -0.25000000       0.031
 
 position of ions in fractional coordinates (direct lattice) 
   0.98320405  0.01520953  0.00107453
   0.50535465  0.01052717  0.97376268
   0.00754845  0.50396003  0.99188531
   0.49698204  0.51150319  0.00652566
   0.00557999  0.99980897  0.49640448
   0.49712899  0.00222226  0.50545981
   0.00517956  0.49161831  0.49279599
   0.50859372  0.48818634  0.51015868
   0.11806736  0.14999663  0.12008582
   0.63157213  0.12231939  0.11731428
   0.12076957  0.62905668  0.13189387
   0.62765738  0.62799545  0.12205249
   0.12606053  0.12498650  0.62551854
   0.63700625  0.11975989  0.62362621
   0.12403828  0.62954672  0.62835315
   0.61200479  0.63881428  0.62875345
 
 position of ions in cartesian coordinates  (Angst):
   0.08905633  5.38294663  5.46024987
   5.38300827  8.08918311  2.82131947
   8.18066733  5.46582919  2.79740196
   2.83306144  2.75364632  5.51533103
   8.18268052  2.74531591  5.49839776
   2.77647560  5.48308387  2.73091499
   5.38368888  2.72339143  2.71695074
   5.45987497  5.57148137  5.45131629
   1.47706093  1.30244211  1.46602210
   1.31053881  4.09560430  4.12297688
   4.16158215  1.38179763  4.10074420
   4.10195660  4.10010772  6.86707225
   4.10445648  4.11033026  1.37295763
   4.06552351  6.89430551  4.13869794
   6.87936123  4.11477298  4.12130054
   6.93223402  6.78561491  6.84063687
 


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


 k-point     1 :   0.0000 0.0000 0.0000  plane waves:    9577
 k-point     2 :   0.2500 0.0000 0.0000  plane waves:    9585
 k-point     3 :   0.0000 0.2500 0.0000  plane waves:    9585
 k-point     4 :   0.0000 0.0000 0.2500  plane waves:    9585
 k-point     5 :   0.2500 0.2500 0.2500  plane waves:    9585
 k-point     6 :   0.5000 0.0000 0.0000  plane waves:    9588
 k-point     7 :   0.0000 0.5000 0.0000  plane waves:    9588
 k-point     8 :   0.0000 0.0000 0.5000  plane waves:    9588
 k-point     9 :   0.5000 0.5000 0.5000  plane waves:    9588
 k-point    10 :   0.2500 0.2500 0.0000  plane waves:    9573
 k-point    11 :   0.0000 0.2500 0.2500  plane waves:    9573
 k-point    12 :   0.2500 0.0000 0.2500  plane waves:    9573
 k-point    13 :   0.5000 0.2500 0.0000  plane waves:    9577
 k-point    14 :   0.0000 0.5000 0.2500  plane waves:    9577
 k-point    15 :   0.2500 0.0000 0.5000  plane waves:    9577
 k-point    16 :   0.2500 0.2500-0.2500  plane waves:    9577
 k-point    17 :   0.5000 0.2500 0.5000  plane waves:    9577
 k-point    18 :   0.2500 0.5000 0.0000  plane waves:    9577
 k-point    19 :   0.2500-0.2500-0.2500  plane waves:    9577
 k-point    20 :   0.5000 0.5000 0.2500  plane waves:    9577
 k-point    21 :   0.0000 0.2500 0.5000  plane waves:    9577
 k-point    22 :  -0.2500 0.2500-0.2500  plane waves:    9577
 k-point    23 :   0.2500 0.5000 0.5000  plane waves:    9577
 k-point    24 :   0.5000 0.0000 0.2500  plane waves:    9577
 k-point    25 :  -0.2500 0.2500 0.0000  plane waves:    9583
 k-point    26 :   0.0000-0.2500 0.2500  plane waves:    9583
 k-point    27 :   0.2500 0.0000-0.2500  plane waves:    9583
 k-point    28 :   0.2500 0.2500 0.5000  plane waves:    9583
 k-point    29 :  -0.2500 0.5000-0.2500  plane waves:    9583
 k-point    30 :   0.5000-0.2500-0.2500  plane waves:    9583
 k-point    31 :   0.5000 0.5000 0.0000  plane waves:    9608
 k-point    32 :   0.0000 0.5000 0.5000  plane waves:    9608
 k-point    33 :   0.5000 0.0000 0.5000  plane waves:    9608
 k-point    34 :  -0.2500 0.5000 0.2500  plane waves:    9620
 k-point    35 :   0.2500-0.2500 0.5000  plane waves:    9620
 k-point    36 :   0.5000 0.2500-0.2500  plane waves:    9620

 maximum and minimum number of plane-waves per node :      9620     9573

 maximum number of plane-waves:      9620
 maximum index in each direction: 
   IXMAX=   15   IYMAX=   15   IZMAX=   15
   IXMIN=  -15   IYMIN=  -15   IZMIN=  -15


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


 total amount of memory used by VASP MPI-rank0   476535. kBytes
=======================================================================

   base                                    :      30000. kBytes
   nonl-proj                               :      24627. kBytes
   fftplans                                :      59784. kBytes
   grid                                    :      92563. kBytes
   one-center                              :         49. kBytes
   wavefun                                 :     269512. kBytes
 
     INWAV:  cpu time      0.0001: real time      0.0001
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 29   NGY = 29   NGZ = 29
  (NGX  =120   NGY  =120   NGZ  =120)
  gives a total of  24389 points

 initial charge density was supplied:
 charge density of overlapping atoms calculated
 number of electron      64.0000000 magnetization 
 keeping initial charge density in first step


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


 Maximum index for augmentation-charges         21465 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.257
 Maximum number of real-space cells   3x   3x   3
 Maximum number of reciprocal cells   3x   3x   3

    FEWALD:  cpu time      0.0112: real time      0.0112


--------------------------------------- Ionic step        1  -------------------------------------------


      MLFF:  cpu time      0.0145: real time      0.0145
  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:      0.95092     1.36720     1.89434    -0.48696    -2.13180    -0.70354
  in kB       4.65711     6.69587     9.27755    -2.38488   -10.44051    -3.44560
  external pressure =        6.88 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      3.80 kB
  total pressure  =     10.68 kB
  Total+kin.     8.852       9.603      13.571      -2.686      -9.584      -2.018
  volume of cell :      327.14
      direct lattice vectors                 reciprocal lattice vectors
     0.000000000  5.468925913  5.468925913    -0.091425631  0.091425631  0.091425631
     5.468925913  0.000000000  5.468925913     0.091425631 -0.091425631  0.091425631
     5.468925913  5.468925913  0.000000000     0.091425631  0.091425631 -0.091425631

  length of vectors
     7.734229197  7.734229197  7.734229197     0.158353837  0.158353837  0.158353837


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      0.08906      5.38295      5.46025        -0.803460      1.535423      0.970692
      5.38301      8.08918      2.82132         1.491663      1.372840     -1.393941
      8.18067      5.46583      2.79740         1.475457     -0.464212      0.269830
      2.83306      2.75365      5.51533        -0.968981     -0.230772     -0.685659
      8.18268      2.74532      5.49840        -0.069335      0.104952      0.466288
      2.77648      5.48308      2.73091        -0.371912     -0.575813      0.732425
      5.38369      2.72339      2.71695         1.843614      0.109075     -0.112810
      5.45987      5.57148      5.45132         0.424170     -1.135598      0.461492
      1.47706      1.30244      1.46602        -1.654405      0.706224     -0.952705
      1.31054      4.09560      4.12298         1.448203     -1.191022     -0.850558
      4.16158      1.38180      4.10074        -0.332410     -0.690873      0.739219
      4.10196      4.10011      6.86707         0.680559      0.530547      0.333961
      4.10446      4.11033      1.37296         0.024953      0.057250     -0.358347
      4.06552      6.89431      4.13870        -0.760973     -0.994864      0.473745
      6.87936      4.11477      4.12130        -1.535010     -0.271707      0.031702
      6.93223      6.78561      6.84064        -0.892131      1.138550     -0.125332
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =       -85.92031076 eV

  ML energy  without entropy=      -85.92031076  ML energy(sigma->0) =      -85.92031076



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


    POTLOK:  cpu time      0.0588: real time      0.0588
    SETDIJ:  cpu time      0.3596: real time      0.3597
     EDDAV:  cpu time      2.1472: real time      2.1477
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      2.5669: real time      2.5675

 eigenvalue-minimisations  :  3456
 total energy-change (2. order) : 0.1550761E+03  (-0.2488729E+04)
 number of electron      64.0000000 magnetization 
 augmentation part       64.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        26.34258282
  Ewald energy   TEWEN  =     -1812.59941276
  -Hartree energ DENC   =       -92.01145429
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -149.44819706
  PAW double counting   =      1409.98079384    -1128.48828464
  entropy T*S    EENTRO =        -0.00592480
  eigenvalues    EBANDS =       252.24253208
  atomic energy  EATOM  =      1649.06350649
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       155.07614168 eV

  energy without entropy =      155.08206647  energy(sigma->0) =      155.07910407


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




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


     EDDAV:  cpu time      2.2090: real time      2.2096
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      2.2101: real time      2.2106

 eigenvalue-minimisations  :  4288
 total energy-change (2. order) :-0.2291539E+03  (-0.2131297E+03)
 number of electron      64.0000000 magnetization 
 augmentation part       64.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        26.34258282
  Ewald energy   TEWEN  =     -1812.59941276
  -Hartree energ DENC   =       -92.01145429
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -149.44819706
  PAW double counting   =      1409.98079384    -1128.48828464
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        23.08271265
  atomic energy  EATOM  =      1649.06350649
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -74.07775296 eV

  energy without entropy =      -74.07775296  energy(sigma->0) =      -74.07775296


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




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


     EDDAV:  cpu time      2.2894: real time      2.2898
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      2.2905: real time      2.2909

 eigenvalue-minimisations  :  4472
 total energy-change (2. order) :-0.1300714E+02  (-0.1279905E+02)
 number of electron      64.0000000 magnetization 
 augmentation part       64.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        26.34258282
  Ewald energy   TEWEN  =     -1812.59941276
  -Hartree energ DENC   =       -92.01145429
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -149.44819706
  PAW double counting   =      1409.98079384    -1128.48828464
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        10.07557061
  atomic energy  EATOM  =      1649.06350649
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -87.08489499 eV

  energy without entropy =      -87.08489499  energy(sigma->0) =      -87.08489499


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




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


     EDDAV:  cpu time      2.2255: real time      2.2258
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      2.2266: real time      2.2269

 eigenvalue-minimisations  :  4320
 total energy-change (2. order) :-0.2557323E+00  (-0.2543448E+00)
 number of electron      64.0000000 magnetization 
 augmentation part       64.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        26.34258282
  Ewald energy   TEWEN  =     -1812.59941276
  -Hartree energ DENC   =       -92.01145429
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -149.44819706
  PAW double counting   =      1409.98079384    -1128.48828464
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         9.81983827
  atomic energy  EATOM  =      1649.06350649
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -87.34062733 eV

  energy without entropy =      -87.34062733  energy(sigma->0) =      -87.34062733


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




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


     EDDAV:  cpu time      2.2019: real time      2.2023
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.2436: real time      0.2436
    MIXING:  cpu time      0.0443: real time      0.0443
    --------------------------------------------
      LOOP:  cpu time      2.4909: real time      2.4913

 eigenvalue-minimisations  :  4280
 total energy-change (2. order) :-0.7055523E-02  (-0.7050662E-02)
 number of electron      64.0000000 magnetization 
 augmentation part       -3.7634096 magnetization 

 Broyden mixing:
  rms(total) = 0.13585E+01    rms(broyden)= 0.13585E+01
  rms(prec ) = 0.17784E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        26.34258282
  Ewald energy   TEWEN  =     -1812.59941276
  -Hartree energ DENC   =       -92.01145429
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -149.44819706
  PAW double counting   =      1409.98079384    -1128.48828464
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         9.81278275
  atomic energy  EATOM  =      1649.06350649
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -87.34768286 eV

  energy without entropy =      -87.34768286  energy(sigma->0) =      -87.34768286


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




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


    POTLOK:  cpu time      0.0334: real time      0.0334
    SETDIJ:  cpu time      0.3597: real time      0.3598
     EDDAV:  cpu time      2.1240: real time      2.1243
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.2027: real time      0.2027
    MIXING:  cpu time      0.0287: real time      0.0287
    --------------------------------------------
      LOOP:  cpu time      2.7495: real time      2.7500

 eigenvalue-minimisations  :  4032
 total energy-change (2. order) : 0.9953052E+00  (-0.5510422E-01)
 number of electron      64.0000000 magnetization 
 augmentation part       -3.7207242 magnetization 

 Broyden mixing:
  rms(total) = 0.82883E+00    rms(broyden)= 0.82883E+00
  rms(prec ) = 0.10686E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5483
  2.5483

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        26.34258282
  Ewald energy   TEWEN  =     -1812.59941276
  -Hartree energ DENC   =      -103.86979411
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -147.60517646
  PAW double counting   =      2985.72681503    -2705.07160115
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        21.66070252
  atomic energy  EATOM  =      1649.06350649
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -86.35237763 eV

  energy without entropy =      -86.35237763  energy(sigma->0) =      -86.35237763


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




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


    POTLOK:  cpu time      0.0213: real time      0.0214
    SETDIJ:  cpu time      0.3603: real time      0.3603
     EDDAV:  cpu time      2.1084: real time      2.1088
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.2101: real time      0.2102
    MIXING:  cpu time      0.0291: real time      0.0291
    --------------------------------------------
      LOOP:  cpu time      2.7304: real time      2.7310

 eigenvalue-minimisations  :  3992
 total energy-change (2. order) : 0.4371381E+00  (-0.1139759E+00)
 number of electron      64.0000000 magnetization 
 augmentation part       -3.6636537 magnetization 

 Broyden mixing:
  rms(total) = 0.56090E-01    rms(broyden)= 0.56090E-01
  rms(prec ) = 0.91806E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9279
  1.4031  2.4527

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        26.34258282
  Ewald energy   TEWEN  =     -1812.59941276
  -Hartree energ DENC   =      -123.38518833
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -144.49009045
  PAW double counting   =      6755.20925920    -6475.64083594
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        39.58493950
  atomic energy  EATOM  =      1649.06350649
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -85.91523948 eV

  energy without entropy =      -85.91523948  energy(sigma->0) =      -85.91523948


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




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


    POTLOK:  cpu time      0.0214: real time      0.0215
    SETDIJ:  cpu time      0.3611: real time      0.3611
     EDDAV:  cpu time      2.1389: real time      2.1393
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.2072: real time      0.2072
    MIXING:  cpu time      0.0291: real time      0.0290
    --------------------------------------------
      LOOP:  cpu time      2.7589: real time      2.7594

 eigenvalue-minimisations  :  4056
 total energy-change (2. order) :-0.6475910E-02  (-0.8273649E-02)
 number of electron      64.0000000 magnetization 
 augmentation part       -3.6700587 magnetization 

 Broyden mixing:
  rms(total) = 0.37406E-01    rms(broyden)= 0.37406E-01
  rms(prec ) = 0.46008E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8941
  2.5482  1.5670  1.5670

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        26.34258282
  Ewald energy   TEWEN  =     -1812.59941276
  -Hartree energ DENC   =      -122.54714288
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -144.53933013
  PAW double counting   =      6752.47259769    -6472.72292569
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        38.60840909
  atomic energy  EATOM  =      1649.06350649
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -85.92171539 eV

  energy without entropy =      -85.92171539  energy(sigma->0) =      -85.92171539


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




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


    POTLOK:  cpu time      0.0213: real time      0.0213
    SETDIJ:  cpu time      0.3594: real time      0.3595
     EDDAV:  cpu time      2.2310: real time      2.2313
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1964: real time      0.1964
    MIXING:  cpu time      0.0297: real time      0.0297
    --------------------------------------------
      LOOP:  cpu time      2.8390: real time      2.8395

 eigenvalue-minimisations  :  4336
 total energy-change (2. order) :-0.2591954E-02  (-0.5538321E-03)
 number of electron      64.0000000 magnetization 
 augmentation part       -3.6717304 magnetization 

 Broyden mixing:
  rms(total) = 0.17927E-01    rms(broyden)= 0.17927E-01
  rms(prec ) = 0.21754E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7640
  2.2124  2.2124  1.3157  1.3157

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        26.34258282
  Ewald energy   TEWEN  =     -1812.59941276
  -Hartree energ DENC   =      -122.83558190
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -144.47638427
  PAW double counting   =      6787.41033253    -6507.63629449
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        38.80694425
  atomic energy  EATOM  =      1649.06350649
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -85.92430734 eV

  energy without entropy =      -85.92430734  energy(sigma->0) =      -85.92430734


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




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


    POTLOK:  cpu time      0.0210: real time      0.0211
    SETDIJ:  cpu time      0.3599: real time      0.3600
     EDDAV:  cpu time      2.1122: real time      2.1125
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1979: real time      0.1979
    MIXING:  cpu time      0.0295: real time      0.0295
    --------------------------------------------
      LOOP:  cpu time      2.7216: real time      2.7221

 eigenvalue-minimisations  :  4032
 total energy-change (2. order) :-0.7505352E-03  (-0.9587681E-04)
 number of electron      64.0000000 magnetization 
 augmentation part       -3.6730302 magnetization 

 Broyden mixing:
  rms(total) = 0.75257E-02    rms(broyden)= 0.75257E-02
  rms(prec ) = 0.98568E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8831
  2.7682  2.1811  2.1811  1.1426  1.1426

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        26.34258282
  Ewald energy   TEWEN  =     -1812.59941276
  -Hartree energ DENC   =      -122.71338606
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -144.48755076
  PAW double counting   =      6722.67405468    -6442.86810913
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        38.66325685
  atomic energy  EATOM  =      1649.06350649
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -85.92505788 eV

  energy without entropy =      -85.92505788  energy(sigma->0) =      -85.92505788


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




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


    POTLOK:  cpu time      0.0211: real time      0.0212
    SETDIJ:  cpu time      0.3599: real time      0.3599
     EDDAV:  cpu time      2.0975: real time      2.0984
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.2041: real time      0.2041
    MIXING:  cpu time      0.0300: real time      0.0300
    --------------------------------------------
      LOOP:  cpu time      2.7137: real time      2.7147

 eigenvalue-minimisations  :  4000
 total energy-change (2. order) :-0.2647990E-03  (-0.2981740E-04)
 number of electron      64.0000000 magnetization 
 augmentation part       -3.6729843 magnetization 

 Broyden mixing:
  rms(total) = 0.31367E-02    rms(broyden)= 0.31367E-02
  rms(prec ) = 0.34170E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8207
  2.8367  2.2252  2.0682  0.9275  1.4942  1.3723

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        26.34258282
  Ewald energy   TEWEN  =     -1812.59941276
  -Hartree energ DENC   =      -122.88250437
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -144.46068468
  PAW double counting   =      6709.98717357    -6430.17792171
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        38.80193797
  atomic energy  EATOM  =      1649.06350649
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -85.92532268 eV

  energy without entropy =      -85.92532268  energy(sigma->0) =      -85.92532268


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




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


    POTLOK:  cpu time      0.0213: real time      0.0215
    SETDIJ:  cpu time      0.3600: real time      0.3600
     EDDAV:  cpu time      2.2362: real time      2.2365
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1973: real time      0.1974
    MIXING:  cpu time      0.0302: real time      0.0302
    --------------------------------------------
      LOOP:  cpu time      2.8461: real time      2.8467

 eigenvalue-minimisations  :  4352
 total energy-change (2. order) :-0.1713294E-04  (-0.2144974E-05)
 number of electron      64.0000000 magnetization 
 augmentation part       -3.6729699 magnetization 

 Broyden mixing:
  rms(total) = 0.11182E-02    rms(broyden)= 0.11182E-02
  rms(prec ) = 0.12426E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8324
  3.1843  2.4678  1.8849  1.8849  1.0117  1.1965  1.1965

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        26.34258282
  Ewald energy   TEWEN  =     -1812.59941276
  -Hartree energ DENC   =      -122.90974671
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -144.45801435
  PAW double counting   =      6700.50080458    -6420.69111333
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        38.82605345
  atomic energy  EATOM  =      1649.06350649
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -85.92533981 eV

  energy without entropy =      -85.92533981  energy(sigma->0) =      -85.92533981


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




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


    POTLOK:  cpu time      0.0208: real time      0.0209
    SETDIJ:  cpu time      0.3615: real time      0.3615
     EDDAV:  cpu time      2.0610: real time      2.0613
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1968: real time      0.1968
    MIXING:  cpu time      0.0306: real time      0.0306
    --------------------------------------------
      LOOP:  cpu time      2.6718: real time      2.6722

 eigenvalue-minimisations  :  3896
 total energy-change (2. order) :-0.1199955E-05  (-0.3594246E-06)
 number of electron      64.0000000 magnetization 
 augmentation part       -3.6729734 magnetization 

 Broyden mixing:
  rms(total) = 0.29141E-03    rms(broyden)= 0.29141E-03
  rms(prec ) = 0.32035E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7660
  3.0085  2.4096  1.9937  1.9937  1.3789  1.3789  0.9656  0.9989

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        26.34258282
  Ewald energy   TEWEN  =     -1812.59941276
  -Hartree energ DENC   =      -122.91317075
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -144.45834884
  PAW double counting   =      6694.98236692    -6415.17192401
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        38.82905913
  atomic energy  EATOM  =      1649.06350649
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -85.92534101 eV

  energy without entropy =      -85.92534101  energy(sigma->0) =      -85.92534101


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




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


    POTLOK:  cpu time      0.0208: real time      0.0209
    SETDIJ:  cpu time      0.3587: real time      0.3587
     EDDAV:  cpu time      1.5812: real time      1.5815
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.9618: real time      1.9622

 eigenvalue-minimisations  :  2592
 total energy-change (2. order) :-0.2349307E-06  (-0.2151729E-07)
 number of electron      64.0000000 magnetization 
 augmentation part       -3.6729734 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        26.34258282
  Ewald energy   TEWEN  =     -1812.59941276
  -Hartree energ DENC   =      -122.91336502
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -144.45837690
  PAW double counting   =      6696.17465533    -6416.36435010
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        38.82941891
  atomic energy  EATOM  =      1649.06350649
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -85.92534124 eV

  energy without entropy =      -85.92534124  energy(sigma->0) =      -85.92534124


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




 average (electrostatic) potential at core
  the test charge radii are     0.9892
  (the norm of the test charge is              1.0000)
       1 -83.4853       2 -83.5270       3 -83.4486       4 -83.3906       5 -83.6089
       6 -83.5552       7 -83.4556       8 -83.5067       9 -83.5849      10 -83.4617
      11 -83.4618      12 -83.4672      13 -83.5208      14 -83.5435      15 -83.5110
      16 -83.4227
 
 
 
 E-fermi :   5.9925     XC(G=0):  -9.3272     alpha+bet :-11.7304

 val. band max:        5.7835318587   @ k =   0.0000   0.0000   0.0000
 cond. band min:       6.2035749792   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      0.4200431205
 Fermi energy:         5.9924730800

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.2366      2.00000
      2      -4.1172      2.00000
      3      -4.0167      2.00000
      4      -3.9175      2.00000
      5      -3.8120      2.00000
      6      -2.4600      2.00000
      7      -2.3150      2.00000
      8      -2.2662      2.00000
      9      -2.0794      2.00000
     10      -1.9982      2.00000
     11      -1.8506      2.00000
     12      -1.3375      2.00000
     13      -1.2267      2.00000
     14      -1.1506      2.00000
     15      -1.1283      2.00000
     16       2.6729      2.00000
     17       2.7569      2.00000
     18       2.7871      2.00000
     19       2.8066      2.00000
     20       2.8712      2.00000
     21       2.9049      2.00000
     22       4.2024      2.00000
     23       4.2101      2.00000
     24       4.3232      2.00000
     25       4.3805      2.00000
     26       4.4565      2.00000
     27       4.5158      2.00000
     28       4.5576      2.00000
     29       4.7338      2.00000
     30       5.5683      2.00000
     31       5.6367      2.00000
     32       5.7835      2.00000
     33       6.2036      0.00000
     34       6.2170      0.00000
     35       6.2977      0.00000
     36       6.3928      0.00000
     37       6.4419      0.00000
     38       6.4983      0.00000
     39       7.0357      0.00000
     40       7.0647      0.00000
     41       7.0823      0.00000
     42       7.1184      0.00000
     43       8.0434      0.00000
     44       8.1283      0.00000
     45       8.2346      0.00000
     46       8.7034      0.00000
     47       8.7161      0.00000
     48       8.8150      0.00000

 k-point     2 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.0390      2.00000
      2      -4.6114      2.00000
      3      -3.9927      2.00000
      4      -3.8890      2.00000
      5      -3.7239      2.00000
      6      -3.1438      2.00000
      7      -2.9514      2.00000
      8      -2.8486      2.00000
      9      -1.4156      2.00000
     10      -1.3139      2.00000
     11      -1.1350      2.00000
     12      -1.0342      2.00000
     13      -0.9664      2.00000
     14      -0.8213      2.00000
     15      -0.1985      2.00000
     16       2.1745      2.00000
     17       2.2149      2.00000
     18       2.3404      2.00000
     19       2.8709      2.00000
     20       2.9605      2.00000
     21       3.0304      2.00000
     22       3.2512      2.00000
     23       3.3717      2.00000
     24       3.5289      2.00000
     25       3.9318      2.00000
     26       4.0357      2.00000
     27       4.1192      2.00000
     28       4.2028      2.00000
     29       4.4723      2.00000
     30       4.6337      2.00000
     31       5.2977      2.00000
     32       5.4229      2.00000
     33       6.4074      0.00000
     34       6.4608      0.00000
     35       6.6099      0.00000
     36       7.1552      0.00000
     37       7.4276      0.00000
     38       7.5399      0.00000
     39       7.6214      0.00000
     40       7.6922      0.00000
     41       7.8256      0.00000
     42       7.8605      0.00000
     43       8.0644      0.00000
     44       8.4827      0.00000
     45       8.6304      0.00000
     46       8.8937      0.00000
     47       9.0189      0.00000
     48       9.1302      0.00000

 k-point     3 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -6.0387      2.00000
      2      -4.5806      2.00000
      3      -3.9810      2.00000
      4      -3.9035      2.00000
      5      -3.7827      2.00000
      6      -3.1327      2.00000
      7      -3.0217      2.00000
      8      -2.8092      2.00000
      9      -1.3860      2.00000
     10      -1.2308      2.00000
     11      -1.1580      2.00000
     12      -0.9774      2.00000
     13      -0.9160      2.00000
     14      -0.8479      2.00000
     15      -0.2705      2.00000
     16       2.1269      2.00000
     17       2.2022      2.00000
     18       2.2881      2.00000
     19       2.8869      2.00000
     20       2.9852      2.00000
     21       3.0364      2.00000
     22       3.2205      2.00000
     23       3.2773      2.00000
     24       3.4426      2.00000
     25       3.9712      2.00000
     26       4.0434      2.00000
     27       4.1289      2.00000
     28       4.2027      2.00000
     29       4.5011      2.00000
     30       4.6781      2.00000
     31       5.3364      2.00000
     32       5.4893      2.00000
     33       6.4839      0.00000
     34       6.5087      0.00000
     35       6.5939      0.00000
     36       7.1563      0.00000
     37       7.4385      0.00000
     38       7.5339      0.00000
     39       7.6265      0.00000
     40       7.7268      0.00000
     41       7.7934      0.00000
     42       7.8657      0.00000
     43       8.1068      0.00000
     44       8.4776      0.00000
     45       8.5890      0.00000
     46       8.9516      0.00000
     47       9.0098      0.00000
     48       9.1201      0.00000

 k-point     4 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1      -6.0386      2.00000
      2      -4.5881      2.00000
      3      -3.9498      2.00000
      4      -3.9296      2.00000
      5      -3.7737      2.00000
      6      -3.1154      2.00000
      7      -3.0142      2.00000
      8      -2.8480      2.00000
      9      -1.3747      2.00000
     10      -1.2433      2.00000
     11      -1.1611      2.00000
     12      -0.9460      2.00000
     13      -0.9251      2.00000
     14      -0.8549      2.00000
     15      -0.2784      2.00000
     16       2.1165      2.00000
     17       2.2051      2.00000
     18       2.2993      2.00000
     19       2.9278      2.00000
     20       2.9778      2.00000
     21       3.0172      2.00000
     22       3.2007      2.00000
     23       3.3098      2.00000
     24       3.4594      2.00000
     25       3.8990      2.00000
     26       4.0925      2.00000
     27       4.1177      2.00000
     28       4.1551      2.00000
     29       4.5159      2.00000
     30       4.6974      2.00000
     31       5.3595      2.00000
     32       5.4787      2.00000
     33       6.4870      0.00000
     34       6.5135      0.00000
     35       6.5800      0.00000
     36       7.1833      0.00000
     37       7.4405      0.00000
     38       7.5803      0.00000
     39       7.5936      0.00000
     40       7.6982      0.00000
     41       7.7853      0.00000
     42       7.8048      0.00000
     43       8.1022      0.00000
     44       8.4927      0.00000
     45       8.6156      0.00000
     46       8.9682      0.00000
     47       9.0566      0.00000
     48       9.0823      0.00000

 k-point     5 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1      -6.0400      2.00000
      2      -4.6116      2.00000
      3      -4.0406      2.00000
      4      -3.8407      2.00000
      5      -3.7042      2.00000
      6      -3.1524      2.00000
      7      -2.9943      2.00000
      8      -2.7859      2.00000
      9      -1.4657      2.00000
     10      -1.3134      2.00000
     11      -1.2188      2.00000
     12      -0.9902      2.00000
     13      -0.9191      2.00000
     14      -0.8489      2.00000
     15      -0.1764      2.00000
     16       2.1866      2.00000
     17       2.2316      2.00000
     18       2.3842      2.00000
     19       2.8675      2.00000
     20       2.9325      2.00000
     21       3.0287      2.00000
     22       3.2787      2.00000
     23       3.3791      2.00000
     24       3.5667      2.00000
     25       3.9529      2.00000
     26       4.0082      2.00000
     27       4.0422      2.00000
     28       4.2210      2.00000
     29       4.4833      2.00000
     30       4.6219      2.00000
     31       5.3077      2.00000
     32       5.3901      2.00000
     33       6.3936      0.00000
     34       6.4180      0.00000
     35       6.6069      0.00000
     36       7.1331      0.00000
     37       7.4298      0.00000
     38       7.5856      0.00000
     39       7.6383      0.00000
     40       7.7140      0.00000
     41       7.7432      0.00000
     42       7.8403      0.00000
     43       8.0475      0.00000
     44       8.5118      0.00000
     45       8.6478      0.00000
     46       8.9012      0.00000
     47       9.0476      0.00000
     48       9.1226      0.00000

 k-point     6 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.5074      2.00000
      2      -5.4164      2.00000
      3      -3.8231      2.00000
      4      -3.7208      2.00000
      5      -3.5810      2.00000
      6      -3.4820      2.00000
      7      -3.4164      2.00000
      8      -3.3061      2.00000
      9      -1.0030      2.00000
     10      -0.9519      2.00000
     11      -0.7478      2.00000
     12      -0.6888      2.00000
     13      -0.5846      2.00000
     14      -0.4026      2.00000
     15       1.6159      2.00000
     16       1.7415      2.00000
     17       1.9765      2.00000
     18       2.0555      2.00000
     19       2.1393      2.00000
     20       2.2554      2.00000
     21       2.2812      2.00000
     22       2.4635      2.00000
     23       3.2591      2.00000
     24       3.3747      2.00000
     25       3.3887      2.00000
     26       3.4456      2.00000
     27       3.5779      2.00000
     28       3.5911      2.00000
     29       4.6273      2.00000
     30       4.8635      2.00000
     31       4.9808      2.00000
     32       5.0418      2.00000
     33       6.9250      0.00000
     34       6.9778      0.00000
     35       7.0738      0.00000
     36       7.1156      0.00000
     37       7.2251      0.00000
     38       7.2821      0.00000
     39       7.5219      0.00000
     40       7.5900      0.00000
     41       8.8423      0.00000
     42       9.0414      0.00000
     43       9.1799      0.00000
     44       9.2799      0.00000
     45       9.8139      0.00000
     46       9.9176      0.00000
     47      10.0015      0.00000
     48      10.0525      0.00000

 k-point     7 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.5461      2.00000
      2      -5.3537      2.00000
      3      -3.8200      2.00000
      4      -3.6984      2.00000
      5      -3.6431      2.00000
      6      -3.5775      2.00000
      7      -3.3989      2.00000
      8      -3.2850      2.00000
      9      -0.9447      2.00000
     10      -0.8672      2.00000
     11      -0.7487      2.00000
     12      -0.5925      2.00000
     13      -0.5277      2.00000
     14      -0.4208      2.00000
     15       1.5617      2.00000
     16       1.6630      2.00000
     17       1.9432      2.00000
     18       1.9984      2.00000
     19       2.0162      2.00000
     20       2.1668      2.00000
     21       2.1944      2.00000
     22       2.4307      2.00000
     23       3.2094      2.00000
     24       3.3742      2.00000
     25       3.4958      2.00000
     26       3.5141      2.00000
     27       3.5836      2.00000
     28       3.6363      2.00000
     29       4.6643      2.00000
     30       4.8889      2.00000
     31       4.9520      2.00000
     32       5.1553      2.00000
     33       6.9561      0.00000
     34       7.0801      0.00000
     35       7.1065      0.00000
     36       7.1581      0.00000
     37       7.2705      0.00000
     38       7.2941      0.00000
     39       7.4855      0.00000
     40       7.7168      0.00000
     41       8.8590      0.00000
     42       9.0248      0.00000
     43       9.1826      0.00000
     44       9.3548      0.00000
     45       9.8407      0.00000
     46       9.8657      0.00000
     47       9.9212      0.00000
     48      10.0331      0.00000

 k-point     8 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1      -5.5378      2.00000
      2      -5.3672      2.00000
      3      -3.7882      2.00000
      4      -3.7352      2.00000
      5      -3.6072      2.00000
      6      -3.5504      2.00000
      7      -3.4145      2.00000
      8      -3.3249      2.00000
      9      -0.9989      2.00000
     10      -0.7802      2.00000
     11      -0.7415      2.00000
     12      -0.5943      2.00000
     13      -0.5561      2.00000
     14      -0.4405      2.00000
     15       1.5240      2.00000
     16       1.7019      2.00000
     17       1.9613      2.00000
     18       2.0185      2.00000
     19       2.0576      2.00000
     20       2.1385      2.00000
     21       2.2230      2.00000
     22       2.3628      2.00000
     23       3.3458      2.00000
     24       3.3741      2.00000
     25       3.4269      2.00000
     26       3.4633      2.00000
     27       3.5606      2.00000
     28       3.6184      2.00000
     29       4.6743      2.00000
     30       4.8968      2.00000
     31       5.0497      2.00000
     32       5.0767      2.00000
     33       7.0154      0.00000
     34       7.0313      0.00000
     35       7.1110      0.00000
     36       7.1677      0.00000
     37       7.2050      0.00000
     38       7.3003      0.00000
     39       7.5490      0.00000
     40       7.6313      0.00000
     41       8.8775      0.00000
     42       9.0469      0.00000
     43       9.2246      0.00000
     44       9.2855      0.00000
     45       9.8339      0.00000
     46       9.9150      0.00000
     47      10.0008      0.00000
     48      10.0085      0.00000

 k-point     9 :       0.5000    0.5000    0.5000
  band No.  band energies     occupation 
      1      -5.5323      2.00000
      2      -5.3924      2.00000
      3      -3.8937      2.00000
      4      -3.6260      2.00000
      5      -3.5510      2.00000
      6      -3.5265      2.00000
      7      -3.4105      2.00000
      8      -3.2882      2.00000
      9      -1.1071      2.00000
     10      -0.9503      2.00000
     11      -0.8110      2.00000
     12      -0.6054      2.00000
     13      -0.5603      2.00000
     14      -0.4592      2.00000
     15       1.6931      2.00000
     16       1.7648      2.00000
     17       2.0546      2.00000
     18       2.1212      2.00000
     19       2.1672      2.00000
     20       2.2035      2.00000
     21       2.3272      2.00000
     22       2.4244      2.00000
     23       3.2250      2.00000
     24       3.3359      2.00000
     25       3.4535      2.00000
     26       3.4792      2.00000
     27       3.4843      2.00000
     28       3.5444      2.00000
     29       4.6443      2.00000
     30       4.8932      2.00000
     31       4.9601      2.00000
     32       5.0010      2.00000
     33       6.8517      0.00000
     34       6.9507      0.00000
     35       7.0665      0.00000
     36       7.1526      0.00000
     37       7.2073      0.00000
     38       7.2444      0.00000
     39       7.4631      0.00000
     40       7.6105      0.00000
     41       8.8312      0.00000
     42       9.0638      0.00000
     43       9.1947      0.00000
     44       9.2322      0.00000
     45       9.8567      0.00000
     46       9.8961      0.00000
     47       9.9774      0.00000
     48      10.1168      0.00000

 k-point    10 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.9716      2.00000
      2      -4.3099      2.00000
      3      -4.1964      2.00000
      4      -4.0443      2.00000
      5      -3.9297      2.00000
      6      -3.8345      2.00000
      7      -2.3296      2.00000
      8      -2.1258      2.00000
      9      -2.0042      2.00000
     10      -1.8217      2.00000
     11      -0.8918      2.00000
     12      -0.7597      2.00000
     13      -0.6179      2.00000
     14      -0.4733      2.00000
     15      -0.0556      2.00000
     16       2.1380      2.00000
     17       2.2148      2.00000
     18       2.2636      2.00000
     19       2.3516      2.00000
     20       2.9842      2.00000
     21       3.0263      2.00000
     22       3.0639      2.00000
     23       3.1364      2.00000
     24       3.2433      2.00000
     25       3.3854      2.00000
     26       4.1211      2.00000
     27       4.2899      2.00000
     28       4.4159      2.00000
     29       4.4834      2.00000
     30       4.5619      2.00000
     31       4.8631      2.00000
     32       4.8883      2.00000
     33       6.2314      0.00000
     34       7.0962      0.00000
     35       7.3742      0.00000
     36       7.4575      0.00000
     37       7.5108      0.00000
     38       7.6686      0.00000
     39       7.7754      0.00000
     40       7.8469      0.00000
     41       7.8822      0.00000
     42       7.9412      0.00000
     43       8.0011      0.00000
     44       9.0440      0.00000
     45       9.0690      0.00000
     46       9.1207      0.00000
     47       9.2333      0.00000
     48       9.2592      0.00000

 k-point    11 :       0.0000    0.2500    0.2500
  band No.  band energies     occupation 
      1      -5.9738      2.00000
      2      -4.2954      2.00000
      3      -4.1589      2.00000
      4      -4.0766      2.00000
      5      -3.9677      2.00000
      6      -3.8142      2.00000
      7      -2.2163      2.00000
      8      -2.1675      2.00000
      9      -2.0251      2.00000
     10      -1.9280      2.00000
     11      -0.8307      2.00000
     12      -0.7064      2.00000
     13      -0.6108      2.00000
     14      -0.5692      2.00000
     15      -0.0269      2.00000
     16       2.1961      2.00000
     17       2.2322      2.00000
     18       2.2812      2.00000
     19       2.3161      2.00000
     20       2.9738      2.00000
     21       3.0324      2.00000
     22       3.0690      2.00000
     23       3.1980      2.00000
     24       3.2448      2.00000
     25       3.3218      2.00000
     26       4.1949      2.00000
     27       4.2344      2.00000
     28       4.3042      2.00000
     29       4.3465      2.00000
     30       4.6170      2.00000
     31       4.8441      2.00000
     32       4.9735      2.00000
     33       6.2178      0.00000
     34       7.1013      0.00000
     35       7.4038      0.00000
     36       7.4648      0.00000
     37       7.5452      0.00000
     38       7.6317      0.00000
     39       7.7582      0.00000
     40       7.8571      0.00000
     41       7.8967      0.00000
     42       7.9530      0.00000
     43       8.0604      0.00000
     44       9.0314      0.00000
     45       9.1125      0.00000
     46       9.1695      0.00000
     47       9.2614      0.00000
     48       9.2773      0.00000

 k-point    12 :       0.2500    0.0000    0.2500
  band No.  band energies     occupation 
      1      -5.9721      2.00000
      2      -4.2994      2.00000
      3      -4.2006      2.00000
      4      -4.0549      2.00000
      5      -3.9544      2.00000
      6      -3.7993      2.00000
      7      -2.3017      2.00000
      8      -2.1381      2.00000
      9      -1.9915      2.00000
     10      -1.8978      2.00000
     11      -0.8446      2.00000
     12      -0.7174      2.00000
     13      -0.6275      2.00000
     14      -0.5028      2.00000
     15      -0.0637      2.00000
     16       2.1634      2.00000
     17       2.2151      2.00000
     18       2.2777      2.00000
     19       2.3314      2.00000
     20       2.9691      2.00000
     21       3.0219      2.00000
     22       3.0960      2.00000
     23       3.1636      2.00000
     24       3.2164      2.00000
     25       3.3736      2.00000
     26       4.1800      2.00000
     27       4.2575      2.00000
     28       4.3252      2.00000
     29       4.4223      2.00000
     30       4.5892      2.00000
     31       4.8843      2.00000
     32       4.9188      2.00000
     33       6.2267      0.00000
     34       7.0985      0.00000
     35       7.3906      0.00000
     36       7.4575      0.00000
     37       7.5325      0.00000
     38       7.6437      0.00000
     39       7.7485      0.00000
     40       7.8616      0.00000
     41       7.9257      0.00000
     42       7.9680      0.00000
     43       7.9925      0.00000
     44       9.0279      0.00000
     45       9.0874      0.00000
     46       9.1480      0.00000
     47       9.2521      0.00000
     48       9.2934      0.00000

 k-point    13 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.5217      2.00000
      2      -5.0360      2.00000
      3      -4.4777      2.00000
      4      -4.1297      2.00000
      5      -3.9843      2.00000
      6      -3.3368      2.00000
      7      -2.8842      2.00000
      8      -2.7367      2.00000
      9      -1.3711      2.00000
     10      -1.2160      2.00000
     11      -0.9805      2.00000
     12      -0.3177      2.00000
     13      -0.0234      2.00000
     14       0.6583      2.00000
     15       1.0492      2.00000
     16       1.5779      2.00000
     17       1.6405      2.00000
     18       1.7002      2.00000
     19       2.2855      2.00000
     20       2.4187      2.00000
     21       2.5330      2.00000
     22       2.6439      2.00000
     23       2.7228      2.00000
     24       3.0862      2.00000
     25       3.3051      2.00000
     26       3.4685      2.00000
     27       3.6254      2.00000
     28       3.7655      2.00000
     29       3.8194      2.00000
     30       4.3480      2.00000
     31       4.4142      2.00000
     32       4.9218      2.00000
     33       6.9454      0.00000
     34       7.4186      0.00000
     35       7.6906      0.00000
     36       7.8679      0.00000
     37       7.9953      0.00000
     38       8.2142      0.00000
     39       8.2940      0.00000
     40       8.4767      0.00000
     41       8.5717      0.00000
     42       9.0111      0.00000
     43       9.0902      0.00000
     44       9.2181      0.00000
     45       9.3293      0.00000
     46       9.4583      0.00000
     47       9.7915      0.00000
     48       9.9512      0.00000

 k-point    14 :       0.0000    0.5000    0.2500
  band No.  band energies     occupation 
      1      -5.5334      2.00000
      2      -4.9989      2.00000
      3      -4.4757      2.00000
      4      -4.1171      2.00000
      5      -4.0473      2.00000
      6      -3.3151      2.00000
      7      -2.8615      2.00000
      8      -2.8033      2.00000
      9      -1.3034      2.00000
     10      -1.2205      2.00000
     11      -1.0293      2.00000
     12      -0.1175      2.00000
     13      -0.0637      2.00000
     14       0.6708      2.00000
     15       0.9737      2.00000
     16       1.5729      2.00000
     17       1.6046      2.00000
     18       1.6958      2.00000
     19       2.2991      2.00000
     20       2.3659      2.00000
     21       2.4260      2.00000
     22       2.7219      2.00000
     23       2.7648      2.00000
     24       2.9598      2.00000
     25       3.3106      2.00000
     26       3.4363      2.00000
     27       3.6674      2.00000
     28       3.7199      2.00000
     29       3.8368      2.00000
     30       4.3548      2.00000
     31       4.4209      2.00000
     32       5.0155      2.00000
     33       6.9646      0.00000
     34       7.4944      0.00000
     35       7.6673      0.00000
     36       7.9258      0.00000
     37       8.0303      0.00000
     38       8.2582      0.00000
     39       8.4277      0.00000
     40       8.4765      0.00000
     41       8.5588      0.00000
     42       8.9938      0.00000
     43       9.0689      0.00000
     44       9.1585      0.00000
     45       9.3024      0.00000
     46       9.5325      0.00000
     47       9.8260      0.00000
     48       9.8582      0.00000

 k-point    15 :       0.2500    0.0000    0.5000
  band No.  band energies     occupation 
      1      -5.5261      2.00000
      2      -5.0090      2.00000
      3      -4.5103      2.00000
      4      -4.0837      2.00000
      5      -4.0121      2.00000
      6      -3.3649      2.00000
      7      -2.8894      2.00000
      8      -2.7564      2.00000
      9      -1.3623      2.00000
     10      -1.2130      2.00000
     11      -0.8985      2.00000
     12      -0.2353      2.00000
     13      -0.0722      2.00000
     14       0.7237      2.00000
     15       0.9814      2.00000
     16       1.5461      2.00000
     17       1.6306      2.00000
     18       1.7133      2.00000
     19       2.2064      2.00000
     20       2.3589      2.00000
     21       2.4384      2.00000
     22       2.6910      2.00000
     23       2.7538      2.00000
     24       2.9727      2.00000
     25       3.3382      2.00000
     26       3.4521      2.00000
     27       3.6837      2.00000
     28       3.7704      2.00000
     29       3.8553      2.00000
     30       4.3180      2.00000
     31       4.5194      2.00000
     32       4.9345      2.00000
     33       6.9485      0.00000
     34       7.4454      0.00000
     35       7.6468      0.00000
     36       7.9685      0.00000
     37       8.0212      0.00000
     38       8.2309      0.00000
     39       8.3841      0.00000
     40       8.4759      0.00000
     41       8.5550      0.00000
     42       9.0566      0.00000
     43       9.1422      0.00000
     44       9.2201      0.00000
     45       9.3297      0.00000
     46       9.4997      0.00000
     47       9.7854      0.00000
     48       9.8590      0.00000

 k-point    16 :       0.2500    0.2500   -0.2500
  band No.  band energies     occupation 
      1      -5.5241      2.00000
      2      -5.0136      2.00000
      3      -4.4988      2.00000
      4      -4.1461      2.00000
      5      -3.9391      2.00000
      6      -3.4104      2.00000
      7      -2.8916      2.00000
      8      -2.7256      2.00000
      9      -1.3645      2.00000
     10      -1.1721      2.00000
     11      -0.8929      2.00000
     12      -0.3582      2.00000
     13      -0.0135      2.00000
     14       0.7396      2.00000
     15       0.9972      2.00000
     16       1.5244      2.00000
     17       1.6026      2.00000
     18       1.7643      2.00000
     19       2.1551      2.00000
     20       2.3273      2.00000
     21       2.4826      2.00000
     22       2.6558      2.00000
     23       2.7687      2.00000
     24       2.9694      2.00000
     25       3.3440      2.00000
     26       3.4568      2.00000
     27       3.6865      2.00000
     28       3.8322      2.00000
     29       3.8740      2.00000
     30       4.3363      2.00000
     31       4.5056      2.00000
     32       4.9008      2.00000
     33       6.9391      0.00000
     34       7.4021      0.00000
     35       7.6893      0.00000
     36       7.8989      0.00000
     37       8.0508      0.00000
     38       8.2268      0.00000
     39       8.3601      0.00000
     40       8.4903      0.00000
     41       8.5880      0.00000
     42       9.0538      0.00000
     43       9.1231      0.00000
     44       9.2679      0.00000
     45       9.4025      0.00000
     46       9.4626      0.00000
     47       9.7051      0.00000
     48       9.9156      0.00000

 k-point    17 :       0.5000    0.2500    0.5000
  band No.  band energies     occupation 
      1      -5.5277      2.00000
      2      -5.0294      2.00000
      3      -4.4827      2.00000
      4      -4.1564      2.00000
      5      -3.9353      2.00000
      6      -3.3447      2.00000
      7      -2.8666      2.00000
      8      -2.7500      2.00000
      9      -1.3872      2.00000
     10      -1.2557      2.00000
     11      -0.9694      2.00000
     12      -0.3123      2.00000
     13      -0.0577      2.00000
     14       0.6669      2.00000
     15       1.0734      2.00000
     16       1.6044      2.00000
     17       1.6819      2.00000
     18       1.7347      2.00000
     19       2.2945      2.00000
     20       2.4432      2.00000
     21       2.5050      2.00000
     22       2.6462      2.00000
     23       2.7170      2.00000
     24       3.0752      2.00000
     25       3.3017      2.00000
     26       3.4337      2.00000
     27       3.6343      2.00000
     28       3.7647      2.00000
     29       3.7946      2.00000
     30       4.3548      2.00000
     31       4.4155      2.00000
     32       4.8897      2.00000
     33       6.9176      0.00000
     34       7.3460      0.00000
     35       7.6852      0.00000
     36       7.8562      0.00000
     37       8.0172      0.00000
     38       8.1969      0.00000
     39       8.3420      0.00000
     40       8.4372      0.00000
     41       8.6267      0.00000
     42       8.9960      0.00000
     43       9.1213      0.00000
     44       9.2299      0.00000
     45       9.3230      0.00000
     46       9.4604      0.00000
     47       9.8054      0.00000
     48       9.9860      0.00000

 k-point    18 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.5261      2.00000
      2      -5.0044      2.00000
      3      -4.5054      2.00000
      4      -4.1277      2.00000
      5      -3.9777      2.00000
      6      -3.3943      2.00000
      7      -2.8621      2.00000
      8      -2.7505      2.00000
      9      -1.3448      2.00000
     10      -1.1716      2.00000
     11      -0.9452      2.00000
     12      -0.3069      2.00000
     13      -0.0197      2.00000
     14       0.7300      2.00000
     15       0.9917      2.00000
     16       1.5292      2.00000
     17       1.6033      2.00000
     18       1.7477      2.00000
     19       2.1750      2.00000
     20       2.3129      2.00000
     21       2.4970      2.00000
     22       2.6703      2.00000
     23       2.7523      2.00000
     24       2.9730      2.00000
     25       3.3046      2.00000
     26       3.4754      2.00000
     27       3.7054      2.00000
     28       3.7929      2.00000
     29       3.8793      2.00000
     30       4.3521      2.00000
     31       4.5088      2.00000
     32       4.9023      2.00000
     33       6.9616      0.00000
     34       7.4340      0.00000
     35       7.6612      0.00000
     36       7.9410      0.00000
     37       8.0313      0.00000
     38       8.2327      0.00000
     39       8.3300      0.00000
     40       8.4588      0.00000
     41       8.6473      0.00000
     42       8.9808      0.00000
     43       9.1301      0.00000
     44       9.2488      0.00000
     45       9.3494      0.00000
     46       9.4780      0.00000
     47       9.7479      0.00000
     48       9.9112      0.00000

 k-point    19 :       0.2500   -0.2500   -0.2500
  band No.  band energies     occupation 
      1      -5.5274      2.00000
      2      -5.0299      2.00000
      3      -4.5014      2.00000
      4      -4.1048      2.00000
      5      -3.9188      2.00000
      6      -3.4393      2.00000
      7      -2.8780      2.00000
      8      -2.7085      2.00000
      9      -1.3755      2.00000
     10      -1.2799      2.00000
     11      -0.8595      2.00000
     12      -0.3352      2.00000
     13      -0.1480      2.00000
     14       0.7556      2.00000
     15       1.0472      2.00000
     16       1.5531      2.00000
     17       1.7039      2.00000
     18       1.8219      2.00000
     19       2.2252      2.00000
     20       2.3187      2.00000
     21       2.5153      2.00000
     22       2.6667      2.00000
     23       2.7427      2.00000
     24       3.0172      2.00000
     25       3.3393      2.00000
     26       3.4042      2.00000
     27       3.6491      2.00000
     28       3.7326      2.00000
     29       3.9807      2.00000
     30       4.2539      2.00000
     31       4.4884      2.00000
     32       4.8256      2.00000
     33       6.8829      0.00000
     34       7.3102      0.00000
     35       7.7042      0.00000
     36       7.9202      0.00000
     37       8.0802      0.00000
     38       8.2055      0.00000
     39       8.3324      0.00000
     40       8.4447      0.00000
     41       8.6078      0.00000
     42       9.0182      0.00000
     43       9.1704      0.00000
     44       9.3137      0.00000
     45       9.3640      0.00000
     46       9.4932      0.00000
     47       9.7798      0.00000
     48       9.9414      0.00000

 k-point    20 :       0.5000    0.5000    0.2500
  band No.  band energies     occupation 
      1      -5.5265      2.00000
      2      -5.0288      2.00000
      3      -4.4888      2.00000
      4      -4.1464      2.00000
      5      -3.9430      2.00000
      6      -3.3486      2.00000
      7      -2.8818      2.00000
      8      -2.7307      2.00000
      9      -1.3772      2.00000
     10      -1.2031      2.00000
     11      -1.0060      2.00000
     12      -0.3701      2.00000
     13      -0.0283      2.00000
     14       0.6609      2.00000
     15       1.0871      2.00000
     16       1.5759      2.00000
     17       1.6752      2.00000
     18       1.7695      2.00000
     19       2.2648      2.00000
     20       2.4298      2.00000
     21       2.5215      2.00000
     22       2.6240      2.00000
     23       2.7144      2.00000
     24       3.0872      2.00000
     25       3.2882      2.00000
     26       3.4724      2.00000
     27       3.6364      2.00000
     28       3.7715      2.00000
     29       3.8510      2.00000
     30       4.3415      2.00000
     31       4.3871      2.00000
     32       4.8968      2.00000
     33       6.9213      0.00000
     34       7.3817      0.00000
     35       7.6182      0.00000
     36       7.8521      0.00000
     37       8.0331      0.00000
     38       8.1724      0.00000
     39       8.2898      0.00000
     40       8.4938      0.00000
     41       8.5898      0.00000
     42       9.0162      0.00000
     43       9.1344      0.00000
     44       9.2176      0.00000
     45       9.3556      0.00000
     46       9.4693      0.00000
     47       9.7823      0.00000
     48       9.9944      0.00000

 k-point    21 :       0.0000    0.2500    0.5000
  band No.  band energies     occupation 
      1      -5.5317      2.00000
      2      -5.0080      2.00000
      3      -4.4674      2.00000
      4      -4.1151      2.00000
      5      -4.0455      2.00000
      6      -3.3119      2.00000
      7      -2.8578      2.00000
      8      -2.8190      2.00000
      9      -1.2957      2.00000
     10      -1.2185      2.00000
     11      -1.0318      2.00000
     12      -0.1310      2.00000
     13      -0.0698      2.00000
     14       0.6948      2.00000
     15       0.9594      2.00000
     16       1.5570      2.00000
     17       1.6101      2.00000
     18       1.7163      2.00000
     19       2.3400      2.00000
     20       2.3739      2.00000
     21       2.4107      2.00000
     22       2.7225      2.00000
     23       2.7365      2.00000
     24       2.9467      2.00000
     25       3.3075      2.00000
     26       3.4695      2.00000
     27       3.6518      2.00000
     28       3.7127      2.00000
     29       3.7961      2.00000
     30       4.3958      2.00000
     31       4.4406      2.00000
     32       4.9960      2.00000
     33       6.9714      0.00000
     34       7.4507      0.00000
     35       7.7314      0.00000
     36       7.9454      0.00000
     37       7.9960      0.00000
     38       8.2705      0.00000
     39       8.4071      0.00000
     40       8.4306      0.00000
     41       8.5485      0.00000
     42       9.0270      0.00000
     43       9.0530      0.00000
     44       9.1823      0.00000
     45       9.2827      0.00000
     46       9.5351      0.00000
     47       9.8137      0.00000
     48       9.8587      0.00000

 k-point    22 :      -0.2500    0.2500   -0.2500
  band No.  band energies     occupation 
      1      -5.5270      2.00000
      2      -5.0043      2.00000
      3      -4.5056      2.00000
      4      -4.1536      2.00000
      5      -3.9334      2.00000
      6      -3.3981      2.00000
      7      -2.9138      2.00000
      8      -2.7128      2.00000
      9      -1.3573      2.00000
     10      -1.2162      2.00000
     11      -0.8790      2.00000
     12      -0.3115      2.00000
     13      -0.0276      2.00000
     14       0.7362      2.00000
     15       0.9929      2.00000
     16       1.5499      2.00000
     17       1.5940      2.00000
     18       1.7538      2.00000
     19       2.1880      2.00000
     20       2.3147      2.00000
     21       2.4517      2.00000
     22       2.6775      2.00000
     23       2.7691      2.00000
     24       2.9675      2.00000
     25       3.3129      2.00000
     26       3.4484      2.00000
     27       3.6892      2.00000
     28       3.8398      2.00000
     29       3.9027      2.00000
     30       4.2854      2.00000
     31       4.5021      2.00000
     32       4.9134      2.00000
     33       6.9199      0.00000
     34       7.4454      0.00000
     35       7.6667      0.00000
     36       7.9062      0.00000
     37       8.0640      0.00000
     38       8.2498      0.00000
     39       8.3851      0.00000
     40       8.4927      0.00000
     41       8.6106      0.00000
     42       9.0368      0.00000
     43       9.1069      0.00000
     44       9.2515      0.00000
     45       9.3522      0.00000
     46       9.5244      0.00000
     47       9.7129      0.00000
     48       9.9213      0.00000

 k-point    23 :       0.2500    0.5000    0.5000
  band No.  band energies     occupation 
      1      -5.5331      2.00000
      2      -5.0185      2.00000
      3      -4.5154      2.00000
      4      -4.1007      2.00000
      5      -3.9224      2.00000
      6      -3.4086      2.00000
      7      -2.8974      2.00000
      8      -2.6939      2.00000
      9      -1.3979      2.00000
     10      -1.2999      2.00000
     11      -0.8621      2.00000
     12      -0.3386      2.00000
     13      -0.1508      2.00000
     14       0.7229      2.00000
     15       1.0804      2.00000
     16       1.5979      2.00000
     17       1.7327      2.00000
     18       1.7717      2.00000
     19       2.2894      2.00000
     20       2.3638      2.00000
     21       2.4977      2.00000
     22       2.6692      2.00000
     23       2.7031      2.00000
     24       3.0823      2.00000
     25       3.3444      2.00000
     26       3.3775      2.00000
     27       3.6216      2.00000
     28       3.7227      2.00000
     29       3.9206      2.00000
     30       4.2614      2.00000
     31       4.4871      2.00000
     32       4.8315      2.00000
     33       6.8605      0.00000
     34       7.3513      0.00000
     35       7.6398      0.00000
     36       7.8868      0.00000
     37       8.0544      0.00000
     38       8.2012      0.00000
     39       8.3341      0.00000
     40       8.4740      0.00000
     41       8.5610      0.00000
     42       9.0382      0.00000
     43       9.2052      0.00000
     44       9.2787      0.00000
     45       9.3502      0.00000
     46       9.4853      0.00000
     47       9.8132      0.00000
     48       9.9662      0.00000

 k-point    24 :       0.5000    0.0000    0.2500
  band No.  band energies     occupation 
      1      -5.5228      2.00000
      2      -5.0355      2.00000
      3      -4.4870      2.00000
      4      -4.0835      2.00000
      5      -4.0164      2.00000
      6      -3.3376      2.00000
      7      -2.8611      2.00000
      8      -2.7662      2.00000
      9      -1.3680      2.00000
     10      -1.2223      2.00000
     11      -1.0020      2.00000
     12      -0.2558      2.00000
     13      -0.0603      2.00000
     14       0.6638      2.00000
     15       1.0382      2.00000
     16       1.5528      2.00000
     17       1.6537      2.00000
     18       1.7933      2.00000
     19       2.2755      2.00000
     20       2.3651      2.00000
     21       2.5351      2.00000
     22       2.6523      2.00000
     23       2.7287      2.00000
     24       3.0316      2.00000
     25       3.2966      2.00000
     26       3.4664      2.00000
     27       3.6810      2.00000
     28       3.7564      2.00000
     29       3.8139      2.00000
     30       4.3382      2.00000
     31       4.4029      2.00000
     32       4.9268      2.00000
     33       6.9388      0.00000
     34       7.4182      0.00000
     35       7.6937      0.00000
     36       7.8752      0.00000
     37       7.9899      0.00000
     38       8.1934      0.00000
     39       8.3277      0.00000
     40       8.4629      0.00000
     41       8.5864      0.00000
     42       9.0234      0.00000
     43       9.0947      0.00000
     44       9.1985      0.00000
     45       9.3518      0.00000
     46       9.4820      0.00000
     47       9.8258      0.00000
     48       9.9342      0.00000

 k-point    25 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7161      2.00000
      2      -4.7801      2.00000
      3      -4.6489      2.00000
      4      -3.7931      2.00000
      5      -3.6949      2.00000
      6      -3.3907      2.00000
      7      -3.3403      2.00000
      8      -2.5368      2.00000
      9      -1.6048      2.00000
     10      -1.1587      2.00000
     11      -1.0166      2.00000
     12      -0.4518      2.00000
     13      -0.1531      2.00000
     14       0.3489      2.00000
     15       0.4391      2.00000
     16       1.4060      2.00000
     17       2.0991      2.00000
     18       2.1540      2.00000
     19       2.3071      2.00000
     20       2.4383      2.00000
     21       2.8113      2.00000
     22       2.8595      2.00000
     23       2.9954      2.00000
     24       3.2275      2.00000
     25       3.4842      2.00000
     26       3.5191      2.00000
     27       3.7264      2.00000
     28       3.8447      2.00000
     29       4.0220      2.00000
     30       4.1439      2.00000
     31       4.2397      2.00000
     32       5.3746      2.00000
     33       6.8158      0.00000
     34       7.3917      0.00000
     35       7.6160      0.00000
     36       7.7383      0.00000
     37       7.8860      0.00000
     38       8.1768      0.00000
     39       8.2140      0.00000
     40       8.5079      0.00000
     41       8.5803      0.00000
     42       8.6097      0.00000
     43       8.6956      0.00000
     44       8.7348      0.00000
     45       8.8690      0.00000
     46       8.9835      0.00000
     47       9.2023      0.00000
     48       9.2536      0.00000

 k-point    26 :       0.0000   -0.2500    0.2500
  band No.  band energies     occupation 
      1      -5.7141      2.00000
      2      -4.8108      2.00000
      3      -4.5923      2.00000
      4      -3.8041      2.00000
      5      -3.7023      2.00000
      6      -3.4463      2.00000
      7      -3.3504      2.00000
      8      -2.5011      2.00000
      9      -1.6326      2.00000
     10      -1.1027      2.00000
     11      -1.0055      2.00000
     12      -0.2713      2.00000
     13      -0.2138      2.00000
     14       0.2765      2.00000
     15       0.4459      2.00000
     16       1.3563      2.00000
     17       2.0755      2.00000
     18       2.1218      2.00000
     19       2.2931      2.00000
     20       2.3862      2.00000
     21       2.7985      2.00000
     22       2.8358      2.00000
     23       2.9565      2.00000
     24       3.2494      2.00000
     25       3.5208      2.00000
     26       3.5616      2.00000
     27       3.7646      2.00000
     28       3.8100      2.00000
     29       3.9490      2.00000
     30       4.1068      2.00000
     31       4.3249      2.00000
     32       5.4741      2.00000
     33       6.8686      0.00000
     34       7.5099      0.00000
     35       7.5498      0.00000
     36       7.7519      0.00000
     37       7.9305      0.00000
     38       8.1814      0.00000
     39       8.2027      0.00000
     40       8.4658      0.00000
     41       8.5026      0.00000
     42       8.7126      0.00000
     43       8.7427      0.00000
     44       8.7769      0.00000
     45       8.8279      0.00000
     46       8.9974      0.00000
     47       9.2386      0.00000
     48       9.3160      0.00000

 k-point    27 :       0.2500    0.0000   -0.2500
  band No.  band energies     occupation 
      1      -5.7154      2.00000
      2      -4.7874      2.00000
      3      -4.6512      2.00000
      4      -3.7519      2.00000
      5      -3.6920      2.00000
      6      -3.4218      2.00000
      7      -3.3407      2.00000
      8      -2.5514      2.00000
      9      -1.5789      2.00000
     10      -1.1953      2.00000
     11      -1.0153      2.00000
     12      -0.3865      2.00000
     13      -0.1932      2.00000
     14       0.3305      2.00000
     15       0.4506      2.00000
     16       1.3826      2.00000
     17       2.1565      2.00000
     18       2.1765      2.00000
     19       2.3085      2.00000
     20       2.3570      2.00000
     21       2.8279      2.00000
     22       2.8890      2.00000
     23       3.0033      2.00000
     24       3.2363      2.00000
     25       3.4678      2.00000
     26       3.5131      2.00000
     27       3.7507      2.00000
     28       3.8705      2.00000
     29       3.9955      2.00000
     30       4.0676      2.00000
     31       4.2635      2.00000
     32       5.3869      2.00000
     33       6.8156      0.00000
     34       7.4562      0.00000
     35       7.5587      0.00000
     36       7.7581      0.00000
     37       7.8565      0.00000
     38       8.1655      0.00000
     39       8.2214      0.00000
     40       8.4736      0.00000
     41       8.5542      0.00000
     42       8.6280      0.00000
     43       8.7188      0.00000
     44       8.7898      0.00000
     45       8.8634      0.00000
     46       8.9622      0.00000
     47       9.2064      0.00000
     48       9.2551      0.00000

 k-point    28 :       0.2500    0.2500    0.5000
  band No.  band energies     occupation 
      1      -5.7183      2.00000
      2      -4.7589      2.00000
      3      -4.6793      2.00000
      4      -3.8207      2.00000
      5      -3.6260      2.00000
      6      -3.3853      2.00000
      7      -3.3343      2.00000
      8      -2.5952      2.00000
      9      -1.5534      2.00000
     10      -1.1814      2.00000
     11      -1.0400      2.00000
     12      -0.5083      2.00000
     13      -0.1265      2.00000
     14       0.3399      2.00000
     15       0.4596      2.00000
     16       1.4119      2.00000
     17       2.1389      2.00000
     18       2.2393      2.00000
     19       2.2731      2.00000
     20       2.3997      2.00000
     21       2.8070      2.00000
     22       2.9304      2.00000
     23       3.0259      2.00000
     24       3.2091      2.00000
     25       3.4535      2.00000
     26       3.4881      2.00000
     27       3.7446      2.00000
     28       3.8845      2.00000
     29       3.9358      2.00000
     30       4.1605      2.00000
     31       4.2299      2.00000
     32       5.3554      2.00000
     33       6.7790      0.00000
     34       7.3803      0.00000
     35       7.6171      0.00000
     36       7.7550      0.00000
     37       7.7818      0.00000
     38       8.1689      0.00000
     39       8.2334      0.00000
     40       8.4886      0.00000
     41       8.5298      0.00000
     42       8.6654      0.00000
     43       8.7127      0.00000
     44       8.7492      0.00000
     45       8.8942      0.00000
     46       8.9944      0.00000
     47       9.2019      0.00000
     48       9.2462      0.00000

 k-point    29 :      -0.2500    0.5000   -0.2500
  band No.  band energies     occupation 
      1      -5.7181      2.00000
      2      -4.7625      2.00000
      3      -4.6734      2.00000
      4      -3.8220      2.00000
      5      -3.6126      2.00000
      6      -3.4195      2.00000
      7      -3.3327      2.00000
      8      -2.5677      2.00000
      9      -1.5501      2.00000
     10      -1.1853      2.00000
     11      -1.0770      2.00000
     12      -0.4305      2.00000
     13      -0.1802      2.00000
     14       0.3428      2.00000
     15       0.4675      2.00000
     16       1.4080      2.00000
     17       2.1190      2.00000
     18       2.2131      2.00000
     19       2.3084      2.00000
     20       2.4038      2.00000
     21       2.8063      2.00000
     22       2.9193      2.00000
     23       3.0310      2.00000
     24       3.1888      2.00000
     25       3.4685      2.00000
     26       3.5056      2.00000
     27       3.7429      2.00000
     28       3.9004      2.00000
     29       3.9876      2.00000
     30       4.1207      2.00000
     31       4.1957      2.00000
     32       5.3511      2.00000
     33       6.7723      0.00000
     34       7.3938      0.00000
     35       7.6198      0.00000
     36       7.7687      0.00000
     37       7.7972      0.00000
     38       8.1202      0.00000
     39       8.2759      0.00000
     40       8.4825      0.00000
     41       8.5659      0.00000
     42       8.6250      0.00000
     43       8.7245      0.00000
     44       8.8002      0.00000
     45       8.8511      0.00000
     46       8.9573      0.00000
     47       9.1939      0.00000
     48       9.3005      0.00000

 k-point    30 :       0.5000   -0.2500   -0.2500
  band No.  band energies     occupation 
      1      -5.7163      2.00000
      2      -4.8201      2.00000
      3      -4.6422      2.00000
      4      -3.7622      2.00000
      5      -3.5767      2.00000
      6      -3.4870      2.00000
      7      -3.2722      2.00000
      8      -2.6298      2.00000
      9      -1.4923      2.00000
     10      -1.2294      2.00000
     11      -1.1207      2.00000
     12      -0.4554      2.00000
     13      -0.2563      2.00000
     14       0.3775      2.00000
     15       0.4984      2.00000
     16       1.4082      2.00000
     17       2.1541      2.00000
     18       2.2399      2.00000
     19       2.3659      2.00000
     20       2.4337      2.00000
     21       2.7969      2.00000
     22       3.0043      2.00000
     23       3.1278      2.00000
     24       3.1528      2.00000
     25       3.4473      2.00000
     26       3.4604      2.00000
     27       3.8441      2.00000
     28       3.9148      2.00000
     29       3.9735      2.00000
     30       4.0502      2.00000
     31       4.0758      2.00000
     32       5.2671      2.00000
     33       6.7102      0.00000
     34       7.4068      0.00000
     35       7.5766      0.00000
     36       7.7347      0.00000
     37       7.8007      0.00000
     38       8.0954      0.00000
     39       8.2897      0.00000
     40       8.4949      0.00000
     41       8.5575      0.00000
     42       8.6309      0.00000
     43       8.7161      0.00000
     44       8.7546      0.00000
     45       8.8784      0.00000
     46       8.9441      0.00000
     47       9.2015      0.00000
     48       9.2407      0.00000

 k-point    31 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.2423      2.00000
      2      -5.1373      2.00000
      3      -4.4017      2.00000
      4      -4.3066      2.00000
      5      -4.1421      2.00000
      6      -4.0245      2.00000
      7      -2.2345      2.00000
      8      -2.0678      2.00000
      9      -1.8762      2.00000
     10      -1.7655      2.00000
     11      -0.0572      2.00000
     12       0.0240      2.00000
     13       0.3118      2.00000
     14       0.3543      2.00000
     15       1.6713      2.00000
     16       1.7365      2.00000
     17       1.7732      2.00000
     18       1.8385      2.00000
     19       1.8708      2.00000
     20       1.9534      2.00000
     21       2.0146      2.00000
     22       2.0844      2.00000
     23       2.1609      2.00000
     24       2.1765      2.00000
     25       3.7175      2.00000
     26       3.7416      2.00000
     27       3.8196      2.00000
     28       3.8359      2.00000
     29       4.2106      2.00000
     30       4.3162      2.00000
     31       4.3803      2.00000
     32       4.5109      2.00000
     33       6.7000      0.00000
     34       6.7640      0.00000
     35       7.9058      0.00000
     36       7.9568      0.00000
     37       8.0148      0.00000
     38       8.1120      0.00000
     39       8.6499      0.00000
     40       8.7086      0.00000
     41       9.6400      0.00000
     42       9.7507      0.00000
     43       9.8330      0.00000
     44       9.9251      0.00000
     45      10.1582      0.00000
     46      10.2320      0.00000
     47      10.3983      0.00000
     48      10.4368      0.00000

 k-point    32 :       0.0000    0.5000    0.5000
  band No.  band energies     occupation 
      1      -5.2978      2.00000
      2      -5.0841      2.00000
      3      -4.3774      2.00000
      4      -4.2207      2.00000
      5      -4.1876      2.00000
      6      -4.0854      2.00000
      7      -2.1220      2.00000
      8      -2.0958      2.00000
      9      -1.9415      2.00000
     10      -1.8425      2.00000
     11      -0.0315      2.00000
     12       0.1893      2.00000
     13       0.2135      2.00000
     14       0.2882      2.00000
     15       1.7583      2.00000
     16       1.7884      2.00000
     17       1.8050      2.00000
     18       1.8502      2.00000
     19       1.8987      2.00000
     20       1.9723      2.00000
     21       1.9875      2.00000
     22       2.0251      2.00000
     23       2.1682      2.00000
     24       2.1931      2.00000
     25       3.5719      2.00000
     26       3.6297      2.00000
     27       3.7616      2.00000
     28       3.9408      2.00000
     29       4.2285      2.00000
     30       4.2554      2.00000
     31       4.3529      2.00000
     32       4.5935      2.00000
     33       6.6779      0.00000
     34       6.7470      0.00000
     35       7.9152      0.00000
     36       7.9201      0.00000
     37       7.9809      0.00000
     38       8.2167      0.00000
     39       8.6859      0.00000
     40       8.8207      0.00000
     41       9.7214      0.00000
     42       9.7679      0.00000
     43       9.8891      0.00000
     44       9.8920      0.00000
     45      10.1024      0.00000
     46      10.2862      0.00000
     47      10.3551      0.00000
     48      10.3924      0.00000

 k-point    33 :       0.5000    0.0000    0.5000
  band No.  band energies     occupation 
      1      -5.2481      2.00000
      2      -5.1366      2.00000
      3      -4.4029      2.00000
      4      -4.2674      2.00000
      5      -4.1705      2.00000
      6      -4.0236      2.00000
      7      -2.2189      2.00000
      8      -2.0361      2.00000
      9      -1.9156      2.00000
     10      -1.8146      2.00000
     11      -0.0088      2.00000
     12       0.0963      2.00000
     13       0.2669      2.00000
     14       0.3131      2.00000
     15       1.7067      2.00000
     16       1.7748      2.00000
     17       1.7954      2.00000
     18       1.8541      2.00000
     19       1.8880      2.00000
     20       1.9334      2.00000
     21       1.9732      2.00000
     22       2.0397      2.00000
     23       2.1634      2.00000
     24       2.1943      2.00000
     25       3.6753      2.00000
     26       3.6862      2.00000
     27       3.7843      2.00000
     28       3.8602      2.00000
     29       4.2278      2.00000
     30       4.3310      2.00000
     31       4.3756      2.00000
     32       4.5206      2.00000
     33       6.6975      0.00000
     34       6.7507      0.00000
     35       7.9168      0.00000
     36       7.9696      0.00000
     37       8.0171      0.00000
     38       8.1088      0.00000
     39       8.6952      0.00000
     40       8.7347      0.00000
     41       9.6967      0.00000
     42       9.7416      0.00000
     43       9.7952      0.00000
     44       9.9822      0.00000
     45      10.1591      0.00000
     46      10.2580      0.00000
     47      10.3734      0.00000
     48      10.4175      0.00000

 k-point    34 :      -0.2500    0.5000    0.2500
  band No.  band energies     occupation 
      1      -5.1254      2.00000
      2      -4.9797      2.00000
      3      -4.8631      2.00000
      4      -4.7639      2.00000
      5      -3.3554      2.00000
      6      -3.1992      2.00000
      7      -3.1390      2.00000
      8      -2.9754      2.00000
      9      -1.0610      2.00000
     10      -0.9464      2.00000
     11      -0.8946      2.00000
     12      -0.7699      2.00000
     13       1.0998      2.00000
     14       1.2573      2.00000
     15       1.3563      2.00000
     16       1.3807      2.00000
     17       1.4644      2.00000
     18       1.5152      2.00000
     19       1.5970      2.00000
     20       1.6329      2.00000
     21       2.7917      2.00000
     22       2.8313      2.00000
     23       2.9069      2.00000
     24       3.0180      2.00000
     25       3.0805      2.00000
     26       3.0936      2.00000
     27       3.1649      2.00000
     28       3.2593      2.00000
     29       4.0939      2.00000
     30       4.2188      2.00000
     31       4.3075      2.00000
     32       4.3841      2.00000
     33       7.8884      0.00000
     34       7.9183      0.00000
     35       7.9928      0.00000
     36       8.0688      0.00000
     37       8.3734      0.00000
     38       8.4465      0.00000
     39       8.5212      0.00000
     40       8.5268      0.00000
     41       9.3038      0.00000
     42       9.3203      0.00000
     43       9.3795      0.00000
     44       9.4350      0.00000
     45       9.6424      0.00000
     46       9.8083      0.00000
     47       9.8553      0.00000
     48       9.9442      0.00000

 k-point    35 :       0.2500   -0.2500    0.5000
  band No.  band energies     occupation 
      1      -5.1253      2.00000
      2      -4.9870      2.00000
      3      -4.8607      2.00000
      4      -4.7596      2.00000
      5      -3.3403      2.00000
      6      -3.1641      2.00000
      7      -3.1230      2.00000
      8      -3.0462      2.00000
      9      -1.0806      2.00000
     10      -1.0066      2.00000
     11      -0.8512      2.00000
     12      -0.7268      2.00000
     13       1.1109      2.00000
     14       1.2758      2.00000
     15       1.3481      2.00000
     16       1.3918      2.00000
     17       1.4799      2.00000
     18       1.5092      2.00000
     19       1.5687      2.00000
     20       1.6244      2.00000
     21       2.8092      2.00000
     22       2.8924      2.00000
     23       2.8975      2.00000
     24       3.0009      2.00000
     25       3.0730      2.00000
     26       3.0964      2.00000
     27       3.1656      2.00000
     28       3.2052      2.00000
     29       4.0606      2.00000
     30       4.1669      2.00000
     31       4.3092      2.00000
     32       4.4515      2.00000
     33       7.8798      0.00000
     34       7.9165      0.00000
     35       8.0162      0.00000
     36       8.0719      0.00000
     37       8.3249      0.00000
     38       8.4579      0.00000
     39       8.5396      0.00000
     40       8.5523      0.00000
     41       9.2561      0.00000
     42       9.3624      0.00000
     43       9.4131      0.00000
     44       9.4801      0.00000
     45       9.6418      0.00000
     46       9.7206      0.00000
     47       9.8544      0.00000
     48       9.9471      0.00000

 k-point    36 :       0.5000    0.2500   -0.2500
  band No.  band energies     occupation 
      1      -5.1006      2.00000
      2      -4.9789      2.00000
      3      -4.8914      2.00000
      4      -4.7693      2.00000
      5      -3.3637      2.00000
      6      -3.2051      2.00000
      7      -3.1018      2.00000
      8      -2.9856      2.00000
      9      -1.0702      2.00000
     10      -0.9605      2.00000
     11      -0.8708      2.00000
     12      -0.7626      2.00000
     13       1.1332      2.00000
     14       1.2333      2.00000
     15       1.3332      2.00000
     16       1.3761      2.00000
     17       1.4573      2.00000
     18       1.5442      2.00000
     19       1.5466      2.00000
     20       1.6296      2.00000
     21       2.7514      2.00000
     22       2.7999      2.00000
     23       2.9326      2.00000
     24       2.9982      2.00000
     25       3.0997      2.00000
     26       3.1279      2.00000
     27       3.1858      2.00000
     28       3.3078      2.00000
     29       4.0971      2.00000
     30       4.2231      2.00000
     31       4.2996      2.00000
     32       4.3820      2.00000
     33       7.8295      0.00000
     34       7.9239      0.00000
     35       8.0191      0.00000
     36       8.0957      0.00000
     37       8.4042      0.00000
     38       8.4514      0.00000
     39       8.4858      0.00000
     40       8.5434      0.00000
     41       9.2306      0.00000
     42       9.2846      0.00000
     43       9.3789      0.00000
     44       9.4584      0.00000
     45       9.7233      0.00000
     46       9.8150      0.00000
     47       9.8783      0.00000
     48       9.9519      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
 
 pseudopotential strength for first ion, spin component:            1
 18.439  25.726  -0.002  -0.001   0.001  -0.003  -0.001   0.001
 25.726  35.897  -0.002  -0.001   0.001  -0.004  -0.001   0.001
 -0.002  -0.002   4.181   0.000  -0.000   7.792   0.001  -0.001
 -0.001  -0.001   0.000   4.181  -0.001   0.001   7.792  -0.001
  0.001   0.001  -0.000  -0.001   4.181  -0.001  -0.001   7.792
 -0.003  -0.004   7.792   0.001  -0.001  14.531   0.001  -0.001
 -0.001  -0.001   0.001   7.792  -0.001   0.001  14.531  -0.002
  0.001   0.001  -0.001  -0.001   7.792  -0.001  -0.002  14.531
 total augmentation occupancy for first ion, spin component:            1
  5.577  -2.090  -0.333  -0.221   0.127   0.112   0.075  -0.044
 -2.090   0.901   0.167   0.110  -0.050  -0.053  -0.035   0.018
 -0.333   0.167   2.891   0.154  -0.132  -0.644  -0.043   0.038
 -0.221   0.110   0.154   2.952  -0.239  -0.043  -0.665   0.070
  0.127  -0.050  -0.132  -0.239   2.901   0.038   0.070  -0.648
  0.112  -0.053  -0.644  -0.043   0.038   0.152   0.012  -0.011
  0.075  -0.035  -0.043  -0.665   0.070   0.012   0.158  -0.020
 -0.044   0.018   0.038   0.070  -0.648  -0.011  -0.020   0.153


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


    CHARGE:  cpu time      0.3052: real time      0.3053
    FORLOC:  cpu time      0.0064: real time      0.0064
    FORNL :  cpu time      0.9454: real time      0.9456
    STRESS:  cpu time      2.0432: real time      2.0435
    FORCOR:  cpu time      0.0232: real time      0.0232
    FORHAR:  cpu time      0.0041: real time      0.0041
    MIXING:  cpu time      0.0404: real time      0.0404
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    26.34258    26.34258    26.34258
  Ewald    -607.02312  -603.97936  -601.60249    -3.31226   -16.32495    -2.74282
  Hartree    40.38532    41.10104    41.42865    -0.45147    -1.75995    -0.00096
  E(xc)    -202.05731  -202.07995  -202.10736     0.02842     0.13944     0.03873
  Local    -234.54992  -238.26520  -240.86751     3.54654    17.05192     2.41493
  n-local   620.32177   620.85553   621.41962    -0.67638    -3.36014    -0.80456
  augment   -93.29270   -93.32772   -93.36025     0.03202     0.14963     0.03408
  Kinetic   450.74471   450.68520   450.59764     0.35373     2.03385     0.31458
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.87133     1.33212     1.85089    -0.47940    -2.07020    -0.74602
  in kB       4.26732     6.52407     9.06471    -2.34787   -10.13881    -3.65366
  external pressure =        6.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      3.80 kB
  total pressure  =     10.42 kB
  Total+kin.     8.462       9.431      13.358      -2.649      -9.283      -2.226

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      550.00
  volume of cell :      327.14
      direct lattice vectors                 reciprocal lattice vectors
     0.000000000  5.468925913  5.468925913    -0.091425631  0.091425631  0.091425631
     5.468925913  0.000000000  5.468925913     0.091425631 -0.091425631  0.091425631
     5.468925913  5.468925913  0.000000000     0.091425631  0.091425631 -0.091425631

  length of vectors
     7.734229197  7.734229197  7.734229197     0.158353837  0.158353837  0.158353837


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.204E+01 -.810E+01 -.366E+01   -.139E+01 0.713E+01 0.288E+01   -.145E+01 0.251E+01 0.174E+01   -.192E-04 0.654E-04 0.235E-04
   -.689E+01 -.344E+01 0.933E+01   0.615E+01 0.340E+01 -.841E+01   0.225E+01 0.144E+01 -.233E+01   0.134E-03 0.650E-04 -.137E-03
   -.490E+01 0.186E+01 -.239E+01   0.442E+01 -.166E+01 0.203E+01   0.197E+01 -.674E+00 0.636E+00   0.123E-04 -.516E-04 0.449E-04
   0.155E+01 -.577E+00 0.403E+01   -.117E+01 0.650E+00 -.342E+01   -.133E+01 -.298E+00 -.128E+01   -.174E-04 0.368E-06 -.233E-04
   0.659E+01 -.137E+00 -.279E+01   -.603E+01 0.450E+00 0.264E+01   -.629E+00 -.205E+00 0.612E+00   -.166E-03 0.102E-04 0.503E-05
   0.118E+01 0.463E+01 -.453E+01   -.158E+01 -.418E+01 0.373E+01   0.347E-01 -.104E+01 0.153E+01   -.255E-04 -.756E-04 0.223E-04
   -.639E+01 -.455E+00 0.184E+00   0.572E+01 0.158E+00 0.556E-01   0.251E+01 0.400E+00 -.355E+00   0.851E-04 0.375E-04 -.185E-04
   0.608E+00 0.506E+01 -.211E+01   -.741E-01 -.487E+01 0.221E+01   -.117E+00 -.132E+01 0.374E+00   -.153E-04 -.509E-04 0.765E-04
   0.587E+01 -.646E+01 0.451E+01   -.534E+01 0.543E+01 -.394E+01   -.219E+01 0.173E+01 -.153E+01   -.743E-04 0.149E-03 -.975E-04
   -.621E+01 0.390E+01 0.746E+01   0.538E+01 -.344E+01 -.633E+01   0.228E+01 -.163E+01 -.199E+01   0.572E-04 -.190E-05 -.798E-04
   -.180E+01 0.250E+01 -.440E+01   0.175E+01 -.177E+01 0.395E+01   -.284E+00 -.142E+01 0.119E+01   0.649E-04 0.209E-04 0.383E-04
   -.781E+01 -.339E+01 -.514E-01   0.684E+01 0.279E+01 -.334E+00   0.164E+01 0.113E+01 0.704E+00   0.135E-03 0.433E-04 -.673E-04
   0.896E+00 -.245E+01 0.541E+00   -.683E+00 0.207E+01 -.336E+00   -.176E+00 0.444E+00 -.558E+00   0.265E-04 0.359E-05 0.696E-04
   0.598E+01 0.481E+01 -.307E+01   -.504E+01 -.423E+01 0.259E+01   -.171E+01 -.159E+01 0.964E+00   -.518E-04 -.114E-03 0.894E-04
   0.643E+01 0.454E+01 -.190E+01   -.632E+01 -.396E+01 0.169E+01   -.164E+01 -.853E+00 0.237E+00   -.547E-04 -.122E-03 0.461E-04
   0.295E+01 -.230E+01 -.123E+01   -.261E+01 0.204E+01 0.991E+00   -.124E+01 0.138E+01 0.119E+00   -.107E-03 0.109E-04 0.161E-04
 -----------------------------------------------------------------------------------------------
   0.813E-01 -.125E-01 -.733E-01   0.253E-13 0.977E-14 -.777E-15   -.813E-01 0.125E-01 0.734E-01   -.165E-04 -.101E-04 0.872E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.08906      5.38295      5.46025        -0.804576      1.531541      0.963866
      5.38301      8.08918      2.82132         1.509242      1.396523     -1.404337
      8.18067      5.46583      2.79740         1.481283     -0.472507      0.277946
      2.83306      2.75365      5.51533        -0.951488     -0.226167     -0.673549
      8.18268      2.74532      5.49840        -0.068376      0.108864      0.462843
      2.77648      5.48308      2.73091        -0.374067     -0.580699      0.732033
      5.38369      2.72339      2.71695         1.836213      0.102940     -0.114722
      5.45987      5.57148      5.45132         0.416928     -1.133011      0.471019
      1.47706      1.30244      1.46602        -1.664160      0.704086     -0.957156
      1.31054      4.09560      4.12298         1.447582     -1.175499     -0.856068
      4.16158      1.38180      4.10074        -0.332906     -0.685252      0.738039
      4.10196      4.10011      6.86707         0.668440      0.534006      0.319324
      4.10446      4.11033      1.37296         0.037737      0.063570     -0.352418
      4.06552      6.89431      4.13870        -0.772876     -1.009131      0.486522
      6.87936      4.11477      4.12130        -1.528862     -0.275303      0.023916
      6.93223      6.78561      6.84064        -0.900124      1.116061     -0.117202
 -----------------------------------------------------------------------------------
    total drift:                               -0.000012      0.000023      0.000058


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -85.92534124 eV

  energy  without entropy=      -85.92534124  energy(sigma->0) =      -85.92534124
 


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


    POTLOK:  cpu time      0.3906: real time      0.3907


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


    MLFFLR:  cpu time      0.1702: real time      0.1718
           RANDOM_SEED =             77123                0                0
           RANDOM_SEED =             77123               96                0
   IONSTEP:  cpu time      0.0003: real time      0.0278

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -85.925341  see above
  kinetic energy EKIN   =         1.161220
  kin. lattice  EKIN_LAT=         0.000000  (temperature  598.90 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =       -84.764121 eV

  maximum distance moved by ions :      0.16E-02

     LOOP+:  cpu time     40.3420: real time     40.3800


--------------------------------------- Ionic step        2  -------------------------------------------


      MLFF:  cpu time      0.0136: real time      0.0142
    WAVPRE:  cpu time      0.2038: real time      0.2039
    FEWALD:  cpu time      0.0111: real time      0.0111
    ORTHCH:  cpu time      0.3443: real time      0.3443
  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:      0.98021     1.35988     1.91205    -0.34881    -2.09160    -0.73206
  in kB       4.80060     6.66000     9.36425    -1.70828   -10.24363    -3.58525
  external pressure =        6.94 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      3.79 kB
  total pressure  =     10.73 kB
  Total+kin.     9.885      10.931      11.370       0.201     -10.549      -2.408
  volume of cell :      327.14
      direct lattice vectors                 reciprocal lattice vectors
     0.000000000  5.468925913  5.468925913    -0.091425631  0.091425631  0.091425631
     5.468925913  0.000000000  5.468925913     0.091425631 -0.091425631  0.091425631
     5.468925913  5.468925913  0.000000000     0.091425631  0.091425631 -0.091425631

  length of vectors
     7.734229197  7.734229197  7.734229197     0.158353837  0.158353837  0.158353837


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      0.08686      5.37491      5.45871        -0.831938      1.624581      0.974750
      5.38842      8.09362      2.82255         1.447013      1.316787     -1.460231
      8.18442      5.46619      2.80063         1.446029     -0.361690      0.180448
      2.83437      2.75563      5.51421        -1.027934     -0.279741     -0.629826
      2.71789      2.74577      0.03753        -0.112340      0.093103      0.341437
      2.76984      5.48028      2.72918        -0.305899     -0.547063      0.750114
      5.38340      2.72201      2.71518         1.925938      0.132143     -0.062953
      5.45732      5.57574      5.44899         0.415348     -1.211291      0.448970
      1.47230      1.29980      1.46152        -1.569063      0.653578     -0.881017
      1.30628      4.09003      4.12445         1.545331     -1.135546     -0.867717
      4.16351      1.39001      4.10063        -0.354746     -0.798824      0.774526
      4.10135      4.09907      6.86793         0.702897      0.571618      0.327305
      4.11040      4.10467      1.37635        -0.080114      0.153223     -0.350441
      4.07087      6.89822      4.13539        -0.898486     -1.016635      0.470182
      6.88347      4.11992      4.11955        -1.538154     -0.357414      0.120748
      6.92159      6.78400      6.84055        -0.763881      1.163171     -0.136295
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =       -85.91179806 eV

  ML energy  without entropy=      -85.91179806  ML energy(sigma->0) =      -85.91179806



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


    POTLOK:  cpu time      0.0217: real time      0.0218
    SETDIJ:  cpu time      0.3588: real time      0.3589
     EDDAV:  cpu time      1.9438: real time      1.9442
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1966: real time      0.1967
    MIXING:  cpu time      0.0284: real time      0.0284
    --------------------------------------------
      LOOP:  cpu time      2.5505: real time      2.5510

 eigenvalue-minimisations  :  3616
 total energy-change (2. order) : 0.9818444E-02  (-0.1672388E-01)
 number of electron      64.0000000 magnetization 
 augmentation part       -3.6731656 magnetization 

 Broyden mixing:
  rms(total) = 0.21867E-01    rms(broyden)= 0.21867E-01
  rms(prec ) = 0.26790E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        26.34258282
  Ewald energy   TEWEN  =     -1812.47129003
  -Hartree energ DENC   =      -122.98835997
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -144.45575020
  PAW double counting   =      6695.92531022    -6416.11509032
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        38.78356843
  atomic energy  EATOM  =      1649.06350649
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -85.91552256 eV

  energy without entropy =      -85.91552256  energy(sigma->0) =      -85.91552256


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




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


    POTLOK:  cpu time      0.0210: real time      0.0210
    SETDIJ:  cpu time      0.3585: real time      0.3585
     EDDAV:  cpu time      2.3219: real time      2.3223
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1962: real time      0.1962
    MIXING:  cpu time      0.0286: real time      0.0286
    --------------------------------------------
      LOOP:  cpu time      2.9272: real time      2.9278

 eigenvalue-minimisations  :  4536
 total energy-change (2. order) :-0.1027474E-02  (-0.1223791E-02)
 number of electron      64.0000000 magnetization 
 augmentation part       -3.6731370 magnetization 

 Broyden mixing:
  rms(total) = 0.78478E-02    rms(broyden)= 0.78477E-02
  rms(prec ) = 0.13040E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9805
  0.9805

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        26.34258282
  Ewald energy   TEWEN  =     -1812.47129003
  -Hartree energ DENC   =      -122.99468220
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -144.45498164
  PAW double counting   =      6698.15252024    -6418.34324314
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        38.78903741
  atomic energy  EATOM  =      1649.06350649
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -85.91655004 eV

  energy without entropy =      -85.91655004  energy(sigma->0) =      -85.91655004


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




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


    POTLOK:  cpu time      0.0209: real time      0.0210
    SETDIJ:  cpu time      0.3602: real time      0.3604
     EDDAV:  cpu time      2.1628: real time      2.1632
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.2033: real time      0.2034
    MIXING:  cpu time      0.0287: real time      0.0287
    --------------------------------------------
      LOOP:  cpu time      2.7772: real time      2.7778

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) : 0.6295509E-04  (-0.3794739E-04)
 number of electron      64.0000000 magnetization 
 augmentation part       -3.6731316 magnetization 

 Broyden mixing:
  rms(total) = 0.44912E-02    rms(broyden)= 0.44912E-02
  rms(prec ) = 0.68875E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4321
  1.0354  1.8288

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        26.34258282
  Ewald energy   TEWEN  =     -1812.47129003
  -Hartree energ DENC   =      -122.99986144
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -144.45433557
  PAW double counting   =      6698.85961974    -6419.05089898
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        38.79418988
  atomic energy  EATOM  =      1649.06350649
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -85.91648708 eV

  energy without entropy =      -85.91648708  energy(sigma->0) =      -85.91648708


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




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


    POTLOK:  cpu time      0.0208: real time      0.0209
    SETDIJ:  cpu time      0.3587: real time      0.3588
     EDDAV:  cpu time      2.2200: real time      2.2203
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1967: real time      0.1967
    MIXING:  cpu time      0.0291: real time      0.0291
    --------------------------------------------
      LOOP:  cpu time      2.8265: real time      2.8270

 eigenvalue-minimisations  :  4312
 total energy-change (2. order) : 0.7880987E-05  (-0.1046976E-04)
 number of electron      64.0000000 magnetization 
 augmentation part       -3.6731197 magnetization 

 Broyden mixing:
  rms(total) = 0.16814E-02    rms(broyden)= 0.16814E-02
  rms(prec ) = 0.23626E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5041
  2.4251  1.0435  1.0435

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        26.34258282
  Ewald energy   TEWEN  =     -1812.47129003
  -Hartree energ DENC   =      -123.00395204
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -144.45370543
  PAW double counting   =      6699.57250467    -6419.76427279
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        38.79814709
  atomic energy  EATOM  =      1649.06350649
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -85.91647920 eV

  energy without entropy =      -85.91647920  energy(sigma->0) =      -85.91647920


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




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


    POTLOK:  cpu time      0.0208: real time      0.0209
    SETDIJ:  cpu time      0.3591: real time      0.3592
     EDDAV:  cpu time      2.1887: real time      2.1890
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.2042: real time      0.2043
    MIXING:  cpu time      0.0293: real time      0.0293
    --------------------------------------------
      LOOP:  cpu time      2.8032: real time      2.8037

 eigenvalue-minimisations  :  4240
 total energy-change (2. order) :-0.1963030E-05  (-0.1154592E-05)
 number of electron      64.0000000 magnetization 
 augmentation part       -3.6731269 magnetization 

 Broyden mixing:
  rms(total) = 0.82581E-03    rms(broyden)= 0.82581E-03
  rms(prec ) = 0.97601E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4484
  2.5923  1.1660  1.1660  0.8695

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        26.34258282
  Ewald energy   TEWEN  =     -1812.47129003
  -Hartree energ DENC   =      -123.00496612
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -144.45347636
  PAW double counting   =      6699.91486802    -6420.10680656
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        38.79910057
  atomic energy  EATOM  =      1649.06350649
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -85.91648116 eV

  energy without entropy =      -85.91648116  energy(sigma->0) =      -85.91648116


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




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


    POTLOK:  cpu time      0.0209: real time      0.0210
    SETDIJ:  cpu time      0.3589: real time      0.3590
     EDDAV:  cpu time      1.5812: real time      1.5820
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.9621: real time      1.9630

 eigenvalue-minimisations  :  2592
 total energy-change (2. order) :-0.2608923E-07  (-0.7387503E-07)
 number of electron      64.0000000 magnetization 
 augmentation part       -3.6731269 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        26.34258282
  Ewald energy   TEWEN  =     -1812.47129003
  -Hartree energ DENC   =      -123.00505376
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -144.45344243
  PAW double counting   =      6699.94894242    -6420.14090719
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        38.79918049
  atomic energy  EATOM  =      1649.06350649
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -85.91648119 eV

  energy without entropy =      -85.91648119  energy(sigma->0) =      -85.91648119


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




 average (electrostatic) potential at core
  the test charge radii are     0.9892
  (the norm of the test charge is              1.0000)
       1 -83.4933       2 -83.5243       3 -83.4426       4 -83.3994       5 -83.5991
       6 -83.5597       7 -83.4584       8 -83.4982       9 -83.5822      10 -83.4645
      11 -83.4688      12 -83.4688      13 -83.5186      14 -83.5357      15 -83.5080
      16 -83.4244
 
 
 
 E-fermi :   5.9936     XC(G=0):  -9.3269     alpha+bet :-11.7304

 val. band max:        5.7805156884   @ k =   0.0000   0.0000   0.0000
 cond. band min:       6.2065724329   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      0.4260567445
 Fermi energy:         5.9935927524

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.2362      2.00000
      2      -4.1108      2.00000
      3      -4.0135      2.00000
      4      -3.9208      2.00000
      5      -3.8239      2.00000
      6      -2.4658      2.00000
      7      -2.3067      2.00000
      8      -2.2716      2.00000
      9      -2.0768      2.00000
     10      -2.0020      2.00000
     11      -1.8504      2.00000
     12      -1.3279      2.00000
     13      -1.2316      2.00000
     14      -1.1530      2.00000
     15      -1.1286      2.00000
     16       2.6707      2.00000
     17       2.7624      2.00000
     18       2.7883      2.00000
     19       2.8064      2.00000
     20       2.8655      2.00000
     21       2.9051      2.00000
     22       4.1923      2.00000
     23       4.2214      2.00000
     24       4.3294      2.00000
     25       4.3855      2.00000
     26       4.4547      2.00000
     27       4.5138      2.00000
     28       4.5526      2.00000
     29       4.7201      2.00000
     30       5.5720      2.00000
     31       5.6388      2.00000
     32       5.7805      2.00000
     33       6.2066      0.00000
     34       6.2181      0.00000
     35       6.3078      0.00000
     36       6.3987      0.00000
     37       6.4201      0.00000
     38       6.4944      0.00000
     39       7.0387      0.00000
     40       7.0686      0.00000
     41       7.0822      0.00000
     42       7.1228      0.00000
     43       8.0446      0.00000
     44       8.1278      0.00000
     45       8.2248      0.00000
     46       8.7070      0.00000
     47       8.7207      0.00000
     48       8.8117      0.00000

 k-point     2 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.0385      2.00000
      2      -4.6096      2.00000
      3      -3.9903      2.00000
      4      -3.8872      2.00000
      5      -3.7361      2.00000
      6      -3.1493      2.00000
      7      -2.9491      2.00000
      8      -2.8451      2.00000
      9      -1.4155      2.00000
     10      -1.3139      2.00000
     11      -1.1422      2.00000
     12      -1.0340      2.00000
     13      -0.9662      2.00000
     14      -0.8157      2.00000
     15      -0.1989      2.00000
     16       2.1728      2.00000
     17       2.2180      2.00000
     18       2.3417      2.00000
     19       2.8716      2.00000
     20       2.9627      2.00000
     21       3.0246      2.00000
     22       3.2542      2.00000
     23       3.3704      2.00000
     24       3.5271      2.00000
     25       3.9310      2.00000
     26       4.0350      2.00000
     27       4.1170      2.00000
     28       4.2049      2.00000
     29       4.4697      2.00000
     30       4.6273      2.00000
     31       5.3026      2.00000
     32       5.4218      2.00000
     33       6.4102      0.00000
     34       6.4639      0.00000
     35       6.6024      0.00000
     36       7.1533      0.00000
     37       7.4322      0.00000
     38       7.5373      0.00000
     39       7.6263      0.00000
     40       7.6919      0.00000
     41       7.8300      0.00000
     42       7.8587      0.00000
     43       8.0631      0.00000
     44       8.4795      0.00000
     45       8.6219      0.00000
     46       8.8928      0.00000
     47       9.0264      0.00000
     48       9.1210      0.00000

 k-point     3 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -6.0384      2.00000
      2      -4.5794      2.00000
      3      -3.9874      2.00000
      4      -3.8940      2.00000
      5      -3.7899      2.00000
      6      -3.1387      2.00000
      7      -3.0146      2.00000
      8      -2.8135      2.00000
      9      -1.3917      2.00000
     10      -1.2317      2.00000
     11      -1.1580      2.00000
     12      -0.9727      2.00000
     13      -0.9137      2.00000
     14      -0.8536      2.00000
     15      -0.2693      2.00000
     16       2.1271      2.00000
     17       2.2059      2.00000
     18       2.2938      2.00000
     19       2.8830      2.00000
     20       2.9870      2.00000
     21       3.0352      2.00000
     22       3.2216      2.00000
     23       3.2820      2.00000
     24       3.4438      2.00000
     25       3.9591      2.00000
     26       4.0375      2.00000
     27       4.1321      2.00000
     28       4.2096      2.00000
     29       4.5025      2.00000
     30       4.6705      2.00000
     31       5.3341      2.00000
     32       5.4846      2.00000
     33       6.4808      0.00000
     34       6.5131      0.00000
     35       6.5904      0.00000
     36       7.1530      0.00000
     37       7.4453      0.00000
     38       7.5276      0.00000
     39       7.6302      0.00000
     40       7.7231      0.00000
     41       7.7986      0.00000
     42       7.8663      0.00000
     43       8.1023      0.00000
     44       8.4796      0.00000
     45       8.5889      0.00000
     46       8.9510      0.00000
     47       9.0092      0.00000
     48       9.1259      0.00000

 k-point     4 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1      -6.0381      2.00000
      2      -4.5854      2.00000
      3      -3.9581      2.00000
      4      -3.9283      2.00000
      5      -3.7760      2.00000
      6      -3.1123      2.00000
      7      -3.0190      2.00000
      8      -2.8454      2.00000
      9      -1.3874      2.00000
     10      -1.2294      2.00000
     11      -1.1631      2.00000
     12      -0.9454      2.00000
     13      -0.9298      2.00000
     14      -0.8504      2.00000
     15      -0.2796      2.00000
     16       2.1146      2.00000
     17       2.2040      2.00000
     18       2.2999      2.00000
     19       2.9280      2.00000
     20       2.9745      2.00000
     21       3.0177      2.00000
     22       3.1981      2.00000
     23       3.3121      2.00000
     24       3.4618      2.00000
     25       3.9018      2.00000
     26       4.0939      2.00000
     27       4.1227      2.00000
     28       4.1546      2.00000
     29       4.5150      2.00000
     30       4.6847      2.00000
     31       5.3613      2.00000
     32       5.4754      2.00000
     33       6.4848      0.00000
     34       6.5183      0.00000
     35       6.5824      0.00000
     36       7.1817      0.00000
     37       7.4409      0.00000
     38       7.5771      0.00000
     39       7.5911      0.00000
     40       7.7043      0.00000
     41       7.7806      0.00000
     42       7.8159      0.00000
     43       8.1000      0.00000
     44       8.4898      0.00000
     45       8.6106      0.00000
     46       8.9694      0.00000
     47       9.0617      0.00000
     48       9.0833      0.00000

 k-point     5 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1      -6.0394      2.00000
      2      -4.6117      2.00000
      3      -4.0328      2.00000
      4      -3.8452      2.00000
      5      -3.7143      2.00000
      6      -3.1492      2.00000
      7      -2.9958      2.00000
      8      -2.7907      2.00000
      9      -1.4666      2.00000
     10      -1.3106      2.00000
     11      -1.2150      2.00000
     12      -0.9868      2.00000
     13      -0.9253      2.00000
     14      -0.8462      2.00000
     15      -0.1787      2.00000
     16       2.1866      2.00000
     17       2.2290      2.00000
     18       2.3838      2.00000
     19       2.8673      2.00000
     20       2.9381      2.00000
     21       3.0259      2.00000
     22       3.2845      2.00000
     23       3.3741      2.00000
     24       3.5622      2.00000
     25       3.9417      2.00000
     26       4.0022      2.00000
     27       4.0558      2.00000
     28       4.2182      2.00000
     29       4.4867      2.00000
     30       4.6173      2.00000
     31       5.3092      2.00000
     32       5.3891      2.00000
     33       6.3984      0.00000
     34       6.4255      0.00000
     35       6.5980      0.00000
     36       7.1336      0.00000
     37       7.4353      0.00000
     38       7.5835      0.00000
     39       7.6370      0.00000
     40       7.7184      0.00000
     41       7.7429      0.00000
     42       7.8415      0.00000
     43       8.0488      0.00000
     44       8.5120      0.00000
     45       8.6402      0.00000
     46       8.9014      0.00000
     47       9.0475      0.00000
     48       9.1170      0.00000

 k-point     6 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.5090      2.00000
      2      -5.4132      2.00000
      3      -3.8182      2.00000
      4      -3.7225      2.00000
      5      -3.5897      2.00000
      6      -3.4988      2.00000
      7      -3.4178      2.00000
      8      -3.2893      2.00000
      9      -0.9912      2.00000
     10      -0.9661      2.00000
     11      -0.7551      2.00000
     12      -0.6924      2.00000
     13      -0.5815      2.00000
     14      -0.3950      2.00000
     15       1.6242      2.00000
     16       1.7480      2.00000
     17       1.9741      2.00000
     18       2.0601      2.00000
     19       2.1275      2.00000
     20       2.2553      2.00000
     21       2.2767      2.00000
     22       2.4627      2.00000
     23       3.2572      2.00000
     24       3.3756      2.00000
     25       3.3901      2.00000
     26       3.4353      2.00000
     27       3.5821      2.00000
     28       3.5953      2.00000
     29       4.6214      2.00000
     30       4.8524      2.00000
     31       4.9893      2.00000
     32       5.0458      2.00000
     33       6.9278      0.00000
     34       6.9873      0.00000
     35       7.0703      0.00000
     36       7.1066      0.00000
     37       7.2338      0.00000
     38       7.2780      0.00000
     39       7.5195      0.00000
     40       7.5878      0.00000
     41       8.8388      0.00000
     42       9.0298      0.00000
     43       9.1888      0.00000
     44       9.2838      0.00000
     45       9.8181      0.00000
     46       9.9210      0.00000
     47       9.9957      0.00000
     48      10.0524      0.00000

 k-point     7 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.5463      2.00000
      2      -5.3526      2.00000
      3      -3.8251      2.00000
      4      -3.7058      2.00000
      5      -3.6451      2.00000
      6      -3.5542      2.00000
      7      -3.4013      2.00000
      8      -3.2970      2.00000
      9      -0.9439      2.00000
     10      -0.8735      2.00000
     11      -0.7577      2.00000
     12      -0.5873      2.00000
     13      -0.5211      2.00000
     14      -0.4309      2.00000
     15       1.5640      2.00000
     16       1.6808      2.00000
     17       1.9441      2.00000
     18       2.0072      2.00000
     19       2.0199      2.00000
     20       2.1671      2.00000
     21       2.1927      2.00000
     22       2.4218      2.00000
     23       3.2037      2.00000
     24       3.3820      2.00000
     25       3.4919      2.00000
     26       3.5149      2.00000
     27       3.5799      2.00000
     28       3.6297      2.00000
     29       4.6680      2.00000
     30       4.8923      2.00000
     31       4.9430      2.00000
     32       5.1474      2.00000
     33       6.9528      0.00000
     34       7.0912      0.00000
     35       7.0988      0.00000
     36       7.1566      0.00000
     37       7.2707      0.00000
     38       7.2896      0.00000
     39       7.4791      0.00000
     40       7.7133      0.00000
     41       8.8642      0.00000
     42       9.0268      0.00000
     43       9.1746      0.00000
     44       9.3525      0.00000
     45       9.8434      0.00000
     46       9.8726      0.00000
     47       9.9135      0.00000
     48      10.0393      0.00000

 k-point     8 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1      -5.5348      2.00000
      2      -5.3688      2.00000
      3      -3.7957      2.00000
      4      -3.7466      2.00000
      5      -3.5928      2.00000
      6      -3.5532      2.00000
      7      -3.4166      2.00000
      8      -3.3216      2.00000
      9      -1.0142      2.00000
     10      -0.7630      2.00000
     11      -0.7429      2.00000
     12      -0.5954      2.00000
     13      -0.5582      2.00000
     14      -0.4384      2.00000
     15       1.5226      2.00000
     16       1.7011      2.00000
     17       1.9564      2.00000
     18       2.0102      2.00000
     19       2.0502      2.00000
     20       2.1413      2.00000
     21       2.2286      2.00000
     22       2.3697      2.00000
     23       3.3445      2.00000
     24       3.3760      2.00000
     25       3.4362      2.00000
     26       3.4678      2.00000
     27       3.5567      2.00000
     28       3.6158      2.00000
     29       4.6745      2.00000
     30       4.8819      2.00000
     31       5.0480      2.00000
     32       5.0820      2.00000
     33       7.0164      0.00000
     34       7.0390      0.00000
     35       7.0999      0.00000
     36       7.1703      0.00000
     37       7.2201      0.00000
     38       7.3010      0.00000
     39       7.5467      0.00000
     40       7.6267      0.00000
     41       8.8761      0.00000
     42       9.0372      0.00000
     43       9.2253      0.00000
     44       9.2911      0.00000
     45       9.8309      0.00000
     46       9.9106      0.00000
     47      10.0027      0.00000
     48      10.0093      0.00000

 k-point     9 :       0.5000    0.5000    0.5000
  band No.  band energies     occupation 
      1      -5.5266      2.00000
      2      -5.3976      2.00000
      3      -3.8901      2.00000
      4      -3.6250      2.00000
      5      -3.5529      2.00000
      6      -3.5291      2.00000
      7      -3.4184      2.00000
      8      -3.2896      2.00000
      9      -1.1102      2.00000
     10      -0.9438      2.00000
     11      -0.8071      2.00000
     12      -0.6063      2.00000
     13      -0.5659      2.00000
     14      -0.4534      2.00000
     15       1.6974      2.00000
     16       1.7680      2.00000
     17       2.0434      2.00000
     18       2.1173      2.00000
     19       2.1650      2.00000
     20       2.2041      2.00000
     21       2.3268      2.00000
     22       2.4178      2.00000
     23       3.2318      2.00000
     24       3.3510      2.00000
     25       3.4430      2.00000
     26       3.4677      2.00000
     27       3.4807      2.00000
     28       3.5500      2.00000
     29       4.6517      2.00000
     30       4.8803      2.00000
     31       4.9687      2.00000
     32       4.9972      2.00000
     33       6.8615      0.00000
     34       6.9634      0.00000
     35       7.0697      0.00000
     36       7.1274      0.00000
     37       7.2021      0.00000
     38       7.2573      0.00000
     39       7.4700      0.00000
     40       7.6075      0.00000
     41       8.8365      0.00000
     42       9.0511      0.00000
     43       9.1972      0.00000
     44       9.2380      0.00000
     45       9.8569      0.00000
     46       9.8985      0.00000
     47       9.9753      0.00000
     48      10.1237      0.00000

 k-point    10 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.9711      2.00000
      2      -4.3084      2.00000
      3      -4.1893      2.00000
      4      -4.0517      2.00000
      5      -3.9382      2.00000
      6      -3.8306      2.00000
      7      -2.3395      2.00000
      8      -2.1292      2.00000
      9      -2.0032      2.00000
     10      -1.8158      2.00000
     11      -0.8869      2.00000
     12      -0.7644      2.00000
     13      -0.6112      2.00000
     14      -0.4739      2.00000
     15      -0.0605      2.00000
     16       2.1359      2.00000
     17       2.2149      2.00000
     18       2.2652      2.00000
     19       2.3572      2.00000
     20       2.9772      2.00000
     21       3.0314      2.00000
     22       3.0604      2.00000
     23       3.1395      2.00000
     24       3.2444      2.00000
     25       3.3834      2.00000
     26       4.1148      2.00000
     27       4.2851      2.00000
     28       4.4113      2.00000
     29       4.4890      2.00000
     30       4.5661      2.00000
     31       4.8610      2.00000
     32       4.8886      2.00000
     33       6.2300      0.00000
     34       7.1011      0.00000
     35       7.3711      0.00000
     36       7.4547      0.00000
     37       7.5080      0.00000
     38       7.6673      0.00000
     39       7.7724      0.00000
     40       7.8460      0.00000
     41       7.8859      0.00000
     42       7.9435      0.00000
     43       8.0032      0.00000
     44       9.0438      0.00000
     45       9.0729      0.00000
     46       9.1218      0.00000
     47       9.2332      0.00000
     48       9.2614      0.00000

 k-point    11 :       0.0000    0.2500    0.2500
  band No.  band energies     occupation 
      1      -5.9731      2.00000
      2      -4.2867      2.00000
      3      -4.1586      2.00000
      4      -4.0814      2.00000
      5      -3.9779      2.00000
      6      -3.8154      2.00000
      7      -2.2045      2.00000
      8      -2.1684      2.00000
      9      -2.0286      2.00000
     10      -1.9363      2.00000
     11      -0.8275      2.00000
     12      -0.7008      2.00000
     13      -0.6202      2.00000
     14      -0.5731      2.00000
     15      -0.0226      2.00000
     16       2.1978      2.00000
     17       2.2327      2.00000
     18       2.2809      2.00000
     19       2.3137      2.00000
     20       2.9754      2.00000
     21       3.0364      2.00000
     22       3.0690      2.00000
     23       3.1969      2.00000
     24       3.2448      2.00000
     25       3.3148      2.00000
     26       4.1976      2.00000
     27       4.2523      2.00000
     28       4.2994      2.00000
     29       4.3454      2.00000
     30       4.5979      2.00000
     31       4.8460      2.00000
     32       4.9703      2.00000
     33       6.2191      0.00000
     34       7.1079      0.00000
     35       7.4004      0.00000
     36       7.4612      0.00000
     37       7.5520      0.00000
     38       7.6237      0.00000
     39       7.7593      0.00000
     40       7.8584      0.00000
     41       7.8969      0.00000
     42       7.9561      0.00000
     43       8.0593      0.00000
     44       9.0375      0.00000
     45       9.1136      0.00000
     46       9.1720      0.00000
     47       9.2539      0.00000
     48       9.2802      0.00000

 k-point    12 :       0.2500    0.0000    0.2500
  band No.  band energies     occupation 
      1      -5.9716      2.00000
      2      -4.2949      2.00000
      3      -4.1965      2.00000
      4      -4.0548      2.00000
      5      -3.9669      2.00000
      6      -3.8018      2.00000
      7      -2.2970      2.00000
      8      -2.1370      2.00000
      9      -1.9974      2.00000
     10      -1.9015      2.00000
     11      -0.8384      2.00000
     12      -0.7175      2.00000
     13      -0.6244      2.00000
     14      -0.5114      2.00000
     15      -0.0620      2.00000
     16       2.1645      2.00000
     17       2.2150      2.00000
     18       2.2808      2.00000
     19       2.3301      2.00000
     20       2.9674      2.00000
     21       3.0226      2.00000
     22       3.0948      2.00000
     23       3.1646      2.00000
     24       3.2219      2.00000
     25       3.3667      2.00000
     26       4.1770      2.00000
     27       4.2631      2.00000
     28       4.3256      2.00000
     29       4.4204      2.00000
     30       4.5844      2.00000
     31       4.8821      2.00000
     32       4.9139      2.00000
     33       6.2262      0.00000
     34       7.1053      0.00000
     35       7.3894      0.00000
     36       7.4566      0.00000
     37       7.5335      0.00000
     38       7.6429      0.00000
     39       7.7459      0.00000
     40       7.8662      0.00000
     41       7.9315      0.00000
     42       7.9618      0.00000
     43       7.9943      0.00000
     44       9.0365      0.00000
     45       9.0930      0.00000
     46       9.1400      0.00000
     47       9.2428      0.00000
     48       9.2943      0.00000

 k-point    13 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.5213      2.00000
      2      -5.0347      2.00000
      3      -4.4756      2.00000
      4      -4.1397      2.00000
      5      -3.9777      2.00000
      6      -3.3434      2.00000
      7      -2.8905      2.00000
      8      -2.7304      2.00000
      9      -1.3736      2.00000
     10      -1.2183      2.00000
     11      -0.9759      2.00000
     12      -0.3289      2.00000
     13      -0.0130      2.00000
     14       0.6574      2.00000
     15       1.0534      2.00000
     16       1.5838      2.00000
     17       1.6443      2.00000
     18       1.6953      2.00000
     19       2.2756      2.00000
     20       2.4135      2.00000
     21       2.5365      2.00000
     22       2.6444      2.00000
     23       2.7289      2.00000
     24       3.0817      2.00000
     25       3.3059      2.00000
     26       3.4644      2.00000
     27       3.6230      2.00000
     28       3.7715      2.00000
     29       3.8177      2.00000
     30       4.3483      2.00000
     31       4.4116      2.00000
     32       4.9218      2.00000
     33       6.9428      0.00000
     34       7.4131      0.00000
     35       7.6898      0.00000
     36       7.8632      0.00000
     37       8.0026      0.00000
     38       8.2138      0.00000
     39       8.2928      0.00000
     40       8.4780      0.00000
     41       8.5762      0.00000
     42       9.0086      0.00000
     43       9.0942      0.00000
     44       9.2208      0.00000
     45       9.3359      0.00000
     46       9.4492      0.00000
     47       9.7878      0.00000
     48       9.9630      0.00000

 k-point    14 :       0.0000    0.5000    0.2500
  band No.  band energies     occupation 
      1      -5.5325      2.00000
      2      -4.9977      2.00000
      3      -4.4776      2.00000
      4      -4.1245      2.00000
      5      -4.0418      2.00000
      6      -3.3194      2.00000
      7      -2.8548      2.00000
      8      -2.8085      2.00000
      9      -1.3038      2.00000
     10      -1.2270      2.00000
     11      -1.0265      2.00000
     12      -0.1190      2.00000
     13      -0.0687      2.00000
     14       0.6708      2.00000
     15       0.9779      2.00000
     16       1.5817      2.00000
     17       1.6061      2.00000
     18       1.6905      2.00000
     19       2.3058      2.00000
     20       2.3722      2.00000
     21       2.4210      2.00000
     22       2.7220      2.00000
     23       2.7626      2.00000
     24       2.9603      2.00000
     25       3.3069      2.00000
     26       3.4398      2.00000
     27       3.6662      2.00000
     28       3.7183      2.00000
     29       3.8340      2.00000
     30       4.3557      2.00000
     31       4.4170      2.00000
     32       5.0085      2.00000
     33       6.9660      0.00000
     34       7.4917      0.00000
     35       7.6633      0.00000
     36       7.9235      0.00000
     37       8.0371      0.00000
     38       8.2537      0.00000
     39       8.4240      0.00000
     40       8.4721      0.00000
     41       8.5638      0.00000
     42       8.9832      0.00000
     43       9.0771      0.00000
     44       9.1644      0.00000
     45       9.2998      0.00000
     46       9.5321      0.00000
     47       9.8242      0.00000
     48       9.8652      0.00000

 k-point    15 :       0.2500    0.0000    0.5000
  band No.  band energies     occupation 
      1      -5.5246      2.00000
      2      -5.0084      2.00000
      3      -4.5121      2.00000
      4      -4.0817      2.00000
      5      -4.0181      2.00000
      6      -3.3676      2.00000
      7      -2.8871      2.00000
      8      -2.7574      2.00000
      9      -1.3655      2.00000
     10      -1.2141      2.00000
     11      -0.8996      2.00000
     12      -0.2314      2.00000
     13      -0.0712      2.00000
     14       0.7242      2.00000
     15       0.9808      2.00000
     16       1.5492      2.00000
     17       1.6282      2.00000
     18       1.7041      2.00000
     19       2.2117      2.00000
     20       2.3573      2.00000
     21       2.4398      2.00000
     22       2.6918      2.00000
     23       2.7580      2.00000
     24       2.9716      2.00000
     25       3.3378      2.00000
     26       3.4553      2.00000
     27       3.6830      2.00000
     28       3.7668      2.00000
     29       3.8532      2.00000
     30       4.3193      2.00000
     31       4.5130      2.00000
     32       4.9319      2.00000
     33       6.9496      0.00000
     34       7.4464      0.00000
     35       7.6477      0.00000
     36       7.9742      0.00000
     37       8.0247      0.00000
     38       8.2295      0.00000
     39       8.3834      0.00000
     40       8.4770      0.00000
     41       8.5564      0.00000
     42       9.0602      0.00000
     43       9.1377      0.00000
     44       9.2154      0.00000
     45       9.3283      0.00000
     46       9.4966      0.00000
     47       9.7860      0.00000
     48       9.8559      0.00000

 k-point    16 :       0.2500    0.2500   -0.2500
  band No.  band energies     occupation 
      1      -5.5230      2.00000
      2      -5.0121      2.00000
      3      -4.5023      2.00000
      4      -4.1457      2.00000
      5      -3.9404      2.00000
      6      -3.4131      2.00000
      7      -2.8925      2.00000
      8      -2.7261      2.00000
      9      -1.3674      2.00000
     10      -1.1732      2.00000
     11      -0.8954      2.00000
     12      -0.3534      2.00000
     13      -0.0087      2.00000
     14       0.7386      2.00000
     15       0.9942      2.00000
     16       1.5233      2.00000
     17       1.6016      2.00000
     18       1.7655      2.00000
     19       2.1496      2.00000
     20       2.3327      2.00000
     21       2.4800      2.00000
     22       2.6565      2.00000
     23       2.7713      2.00000
     24       2.9703      2.00000
     25       3.3438      2.00000
     26       3.4591      2.00000
     27       3.6843      2.00000
     28       3.8296      2.00000
     29       3.8722      2.00000
     30       4.3360      2.00000
     31       4.5000      2.00000
     32       4.9040      2.00000
     33       6.9403      0.00000
     34       7.4045      0.00000
     35       7.6891      0.00000
     36       7.8993      0.00000
     37       8.0507      0.00000
     38       8.2287      0.00000
     39       8.3585      0.00000
     40       8.4871      0.00000
     41       8.5926      0.00000
     42       9.0479      0.00000
     43       9.1190      0.00000
     44       9.2720      0.00000
     45       9.4009      0.00000
     46       9.4515      0.00000
     47       9.7089      0.00000
     48       9.9182      0.00000

 k-point    17 :       0.5000    0.2500    0.5000
  band No.  band energies     occupation 
      1      -5.5258      2.00000
      2      -5.0308      2.00000
      3      -4.4829      2.00000
      4      -4.1531      2.00000
      5      -3.9398      2.00000
      6      -3.3513      2.00000
      7      -2.8627      2.00000
      8      -2.7537      2.00000
      9      -1.3879      2.00000
     10      -1.2585      2.00000
     11      -0.9646      2.00000
     12      -0.3087      2.00000
     13      -0.0617      2.00000
     14       0.6691      2.00000
     15       1.0751      2.00000
     16       1.6067      2.00000
     17       1.6833      2.00000
     18       1.7295      2.00000
     19       2.2944      2.00000
     20       2.4316      2.00000
     21       2.5100      2.00000
     22       2.6449      2.00000
     23       2.7192      2.00000
     24       3.0695      2.00000
     25       3.3073      2.00000
     26       3.4339      2.00000
     27       3.6418      2.00000
     28       3.7641      2.00000
     29       3.7875      2.00000
     30       4.3534      2.00000
     31       4.4120      2.00000
     32       4.8880      2.00000
     33       6.9180      0.00000
     34       7.3479      0.00000
     35       7.6856      0.00000
     36       7.8611      0.00000
     37       8.0182      0.00000
     38       8.1975      0.00000
     39       8.3480      0.00000
     40       8.4308      0.00000
     41       8.6271      0.00000
     42       9.0015      0.00000
     43       9.1221      0.00000
     44       9.2269      0.00000
     45       9.3242      0.00000
     46       9.4592      0.00000
     47       9.8095      0.00000
     48       9.9806      0.00000

 k-point    18 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.5258      2.00000
      2      -5.0037      2.00000
      3      -4.5033      2.00000
      4      -4.1371      2.00000
      5      -3.9716      2.00000
      6      -3.3960      2.00000
      7      -2.8651      2.00000
      8      -2.7523      2.00000
      9      -1.3498      2.00000
     10      -1.1733      2.00000
     11      -0.9376      2.00000
     12      -0.3203      2.00000
     13      -0.0124      2.00000
     14       0.7269      2.00000
     15       0.9967      2.00000
     16       1.5388      2.00000
     17       1.6056      2.00000
     18       1.7447      2.00000
     19       2.1768      2.00000
     20       2.3144      2.00000
     21       2.4908      2.00000
     22       2.6685      2.00000
     23       2.7580      2.00000
     24       2.9746      2.00000
     25       3.3035      2.00000
     26       3.4741      2.00000
     27       3.6997      2.00000
     28       3.7952      2.00000
     29       3.8764      2.00000
     30       4.3505      2.00000
     31       4.5065      2.00000
     32       4.9000      2.00000
     33       6.9575      0.00000
     34       7.4284      0.00000
     35       7.6619      0.00000
     36       7.9325      0.00000
     37       8.0394      0.00000
     38       8.2315      0.00000
     39       8.3222      0.00000
     40       8.4531      0.00000
     41       8.6588      0.00000
     42       8.9801      0.00000
     43       9.1344      0.00000
     44       9.2550      0.00000
     45       9.3483      0.00000
     46       9.4716      0.00000
     47       9.7457      0.00000
     48       9.9258      0.00000

 k-point    19 :       0.2500   -0.2500   -0.2500
  band No.  band energies     occupation 
      1      -5.5265      2.00000
      2      -5.0275      2.00000
      3      -4.5053      2.00000
      4      -4.1000      2.00000
      5      -3.9289      2.00000
      6      -3.4396      2.00000
      7      -2.8706      2.00000
      8      -2.7156      2.00000
      9      -1.3722      2.00000
     10      -1.2835      2.00000
     11      -0.8634      2.00000
     12      -0.3333      2.00000
     13      -0.1484      2.00000
     14       0.7551      2.00000
     15       1.0517      2.00000
     16       1.5546      2.00000
     17       1.7001      2.00000
     18       1.8176      2.00000
     19       2.2299      2.00000
     20       2.3234      2.00000
     21       2.5111      2.00000
     22       2.6665      2.00000
     23       2.7402      2.00000
     24       3.0184      2.00000
     25       3.3448      2.00000
     26       3.3998      2.00000
     27       3.6546      2.00000
     28       3.7366      2.00000
     29       3.9685      2.00000
     30       4.2483      2.00000
     31       4.4843      2.00000
     32       4.8302      2.00000
     33       6.8843      0.00000
     34       7.3127      0.00000
     35       7.7001      0.00000
     36       7.9233      0.00000
     37       8.0829      0.00000
     38       8.2036      0.00000
     39       8.3365      0.00000
     40       8.4414      0.00000
     41       8.6021      0.00000
     42       9.0272      0.00000
     43       9.1677      0.00000
     44       9.3048      0.00000
     45       9.3607      0.00000
     46       9.4920      0.00000
     47       9.7857      0.00000
     48       9.9431      0.00000

 k-point    20 :       0.5000    0.5000    0.2500
  band No.  band energies     occupation 
      1      -5.5251      2.00000
      2      -5.0293      2.00000
      3      -4.4895      2.00000
      4      -4.1464      2.00000
      5      -3.9429      2.00000
      6      -3.3530      2.00000
      7      -2.8856      2.00000
      8      -2.7316      2.00000
      9      -1.3781      2.00000
     10      -1.2038      2.00000
     11      -1.0042      2.00000
     12      -0.3688      2.00000
     13      -0.0232      2.00000
     14       0.6596      2.00000
     15       1.0854      2.00000
     16       1.5775      2.00000
     17       1.6763      2.00000
     18       1.7683      2.00000
     19       2.2648      2.00000
     20       2.4245      2.00000
     21       2.5206      2.00000
     22       2.6259      2.00000
     23       2.7175      2.00000
     24       3.0799      2.00000
     25       3.2853      2.00000
     26       3.4774      2.00000
     27       3.6327      2.00000
     28       3.7698      2.00000
     29       3.8477      2.00000
     30       4.3476      2.00000
     31       4.3848      2.00000
     32       4.8982      2.00000
     33       6.9237      0.00000
     34       7.3828      0.00000
     35       7.6197      0.00000
     36       7.8578      0.00000
     37       8.0304      0.00000
     38       8.1687      0.00000
     39       8.2838      0.00000
     40       8.4959      0.00000
     41       8.5914      0.00000
     42       9.0111      0.00000
     43       9.1335      0.00000
     44       9.2184      0.00000
     45       9.3625      0.00000
     46       9.4631      0.00000
     47       9.7828      0.00000
     48       9.9962      0.00000

 k-point    21 :       0.0000    0.2500    0.5000
  band No.  band energies     occupation 
      1      -5.5297      2.00000
      2      -5.0078      2.00000
      3      -4.4698      2.00000
      4      -4.1225      2.00000
      5      -4.0401      2.00000
      6      -3.3182      2.00000
      7      -2.8531      2.00000
      8      -2.8198      2.00000
      9      -1.2931      2.00000
     10      -1.2221      2.00000
     11      -1.0326      2.00000
     12      -0.1315      2.00000
     13      -0.0733      2.00000
     14       0.6972      2.00000
     15       0.9625      2.00000
     16       1.5590      2.00000
     17       1.6068      2.00000
     18       1.7142      2.00000
     19       2.3344      2.00000
     20       2.3788      2.00000
     21       2.4060      2.00000
     22       2.7220      2.00000
     23       2.7339      2.00000
     24       2.9482      2.00000
     25       3.3124      2.00000
     26       3.4735      2.00000
     27       3.6591      2.00000
     28       3.7138      2.00000
     29       3.7941      2.00000
     30       4.3949      2.00000
     31       4.4313      2.00000
     32       4.9910      2.00000
     33       6.9724      0.00000
     34       7.4515      0.00000
     35       7.7286      0.00000
     36       7.9567      0.00000
     37       7.9959      0.00000
     38       8.2660      0.00000
     39       8.4058      0.00000
     40       8.4347      0.00000
     41       8.5443      0.00000
     42       9.0251      0.00000
     43       9.0554      0.00000
     44       9.1800      0.00000
     45       9.2848      0.00000
     46       9.5372      0.00000
     47       9.8110      0.00000
     48       9.8626      0.00000

 k-point    22 :      -0.2500    0.2500   -0.2500
  band No.  band energies     occupation 
      1      -5.5266      2.00000
      2      -5.0026      2.00000
      3      -4.5083      2.00000
      4      -4.1513      2.00000
      5      -3.9370      2.00000
      6      -3.4012      2.00000
      7      -2.9089      2.00000
      8      -2.7183      2.00000
      9      -1.3591      2.00000
     10      -1.2183      2.00000
     11      -0.8802      2.00000
     12      -0.3095      2.00000
     13      -0.0336      2.00000
     14       0.7385      2.00000
     15       0.9949      2.00000
     16       1.5564      2.00000
     17       1.5993      2.00000
     18       1.7505      2.00000
     19       2.1905      2.00000
     20       2.3113      2.00000
     21       2.4548      2.00000
     22       2.6770      2.00000
     23       2.7662      2.00000
     24       2.9718      2.00000
     25       3.3139      2.00000
     26       3.4508      2.00000
     27       3.6913      2.00000
     28       3.8357      2.00000
     29       3.8925      2.00000
     30       4.2842      2.00000
     31       4.4990      2.00000
     32       4.9086      2.00000
     33       6.9191      0.00000
     34       7.4444      0.00000
     35       7.6627      0.00000
     36       7.9081      0.00000
     37       8.0629      0.00000
     38       8.2506      0.00000
     39       8.3830      0.00000
     40       8.4928      0.00000
     41       8.6113      0.00000
     42       9.0426      0.00000
     43       9.1111      0.00000
     44       9.2458      0.00000
     45       9.3465      0.00000
     46       9.5247      0.00000
     47       9.7199      0.00000
     48       9.9270      0.00000

 k-point    23 :       0.2500    0.5000    0.5000
  band No.  band energies     occupation 
      1      -5.5309      2.00000
      2      -5.0201      2.00000
      3      -4.5158      2.00000
      4      -4.0955      2.00000
      5      -3.9321      2.00000
      6      -3.4115      2.00000
      7      -2.8896      2.00000
      8      -2.7020      2.00000
      9      -1.3975      2.00000
     10      -1.2985      2.00000
     11      -0.8641      2.00000
     12      -0.3359      2.00000
     13      -0.1520      2.00000
     14       0.7259      2.00000
     15       1.0809      2.00000
     16       1.5968      2.00000
     17       1.7271      2.00000
     18       1.7698      2.00000
     19       2.2945      2.00000
     20       2.3623      2.00000
     21       2.4961      2.00000
     22       2.6680      2.00000
     23       2.7038      2.00000
     24       3.0774      2.00000
     25       3.3482      2.00000
     26       3.3804      2.00000
     27       3.6302      2.00000
     28       3.7180      2.00000
     29       3.9087      2.00000
     30       4.2657      2.00000
     31       4.4841      2.00000
     32       4.8312      2.00000
     33       6.8652      0.00000
     34       7.3477      0.00000
     35       7.6417      0.00000
     36       7.8964      0.00000
     37       8.0547      0.00000
     38       8.1977      0.00000
     39       8.3363      0.00000
     40       8.4721      0.00000
     41       8.5605      0.00000
     42       9.0458      0.00000
     43       9.2053      0.00000
     44       9.2731      0.00000
     45       9.3454      0.00000
     46       9.4805      0.00000
     47       9.8182      0.00000
     48       9.9620      0.00000

 k-point    24 :       0.5000    0.0000    0.2500
  band No.  band energies     occupation 
      1      -5.5223      2.00000
      2      -5.0331      2.00000
      3      -4.4890      2.00000
      4      -4.0835      2.00000
      5      -4.0197      2.00000
      6      -3.3419      2.00000
      7      -2.8596      2.00000
      8      -2.7668      2.00000
      9      -1.3663      2.00000
     10      -1.2279      2.00000
     11      -1.0028      2.00000
     12      -0.2544      2.00000
     13      -0.0594      2.00000
     14       0.6641      2.00000
     15       1.0400      2.00000
     16       1.5578      2.00000
     17       1.6567      2.00000
     18       1.7848      2.00000
     19       2.2760      2.00000
     20       2.3703      2.00000
     21       2.5292      2.00000
     22       2.6570      2.00000
     23       2.7293      2.00000
     24       3.0294      2.00000
     25       3.2865      2.00000
     26       3.4699      2.00000
     27       3.6783      2.00000
     28       3.7561      2.00000
     29       3.8171      2.00000
     30       4.3410      2.00000
     31       4.3958      2.00000
     32       4.9253      2.00000
     33       6.9399      0.00000
     34       7.4212      0.00000
     35       7.6914      0.00000
     36       7.8757      0.00000
     37       7.9894      0.00000
     38       8.1910      0.00000
     39       8.3304      0.00000
     40       8.4646      0.00000
     41       8.5874      0.00000
     42       9.0248      0.00000
     43       9.0894      0.00000
     44       9.1929      0.00000
     45       9.3501      0.00000
     46       9.4853      0.00000
     47       9.8292      0.00000
     48       9.9379      0.00000

 k-point    25 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7158      2.00000
      2      -4.7782      2.00000
      3      -4.6487      2.00000
      4      -3.8018      2.00000
      5      -3.6943      2.00000
      6      -3.3930      2.00000
      7      -3.3356      2.00000
      8      -2.5401      2.00000
      9      -1.6014      2.00000
     10      -1.1608      2.00000
     11      -1.0204      2.00000
     12      -0.4634      2.00000
     13      -0.1426      2.00000
     14       0.3486      2.00000
     15       0.4396      2.00000
     16       1.4077      2.00000
     17       2.1068      2.00000
     18       2.1585      2.00000
     19       2.3005      2.00000
     20       2.4399      2.00000
     21       2.8088      2.00000
     22       2.8669      2.00000
     23       2.9958      2.00000
     24       3.2221      2.00000
     25       3.4876      2.00000
     26       3.5238      2.00000
     27       3.7268      2.00000
     28       3.8378      2.00000
     29       4.0074      2.00000
     30       4.1384      2.00000
     31       4.2473      2.00000
     32       5.3722      2.00000
     33       6.8109      0.00000
     34       7.3832      0.00000
     35       7.6203      0.00000
     36       7.7373      0.00000
     37       7.8834      0.00000
     38       8.1810      0.00000
     39       8.2217      0.00000
     40       8.5042      0.00000
     41       8.5769      0.00000
     42       8.6106      0.00000
     43       8.6961      0.00000
     44       8.7353      0.00000
     45       8.8764      0.00000
     46       8.9788      0.00000
     47       9.2021      0.00000
     48       9.2500      0.00000

 k-point    26 :       0.0000   -0.2500    0.2500
  band No.  band energies     occupation 
      1      -5.7135      2.00000
      2      -4.8041      2.00000
      3      -4.6008      2.00000
      4      -3.8147      2.00000
      5      -3.6938      2.00000
      6      -3.4375      2.00000
      7      -3.3579      2.00000
      8      -2.5060      2.00000
      9      -1.6321      2.00000
     10      -1.1005      2.00000
     11      -1.0102      2.00000
     12      -0.2711      2.00000
     13      -0.2177      2.00000
     14       0.2835      2.00000
     15       0.4412      2.00000
     16       1.3588      2.00000
     17       2.0732      2.00000
     18       2.1259      2.00000
     19       2.2915      2.00000
     20       2.3891      2.00000
     21       2.7915      2.00000
     22       2.8429      2.00000
     23       2.9601      2.00000
     24       3.2507      2.00000
     25       3.5170      2.00000
     26       3.5623      2.00000
     27       3.7632      2.00000
     28       3.8113      2.00000
     29       3.9580      2.00000
     30       4.1062      2.00000
     31       4.3084      2.00000
     32       5.4690      2.00000
     33       6.8699      0.00000
     34       7.5057      0.00000
     35       7.5526      0.00000
     36       7.7590      0.00000
     37       7.9186      0.00000
     38       8.1888      0.00000
     39       8.1973      0.00000
     40       8.4663      0.00000
     41       8.5039      0.00000
     42       8.7105      0.00000
     43       8.7425      0.00000
     44       8.7665      0.00000
     45       8.8352      0.00000
     46       8.9986      0.00000
     47       9.2382      0.00000
     48       9.3143      0.00000

 k-point    27 :       0.2500    0.0000   -0.2500
  band No.  band energies     occupation 
      1      -5.7146      2.00000
      2      -4.7794      2.00000
      3      -4.6596      2.00000
      4      -3.7539      2.00000
      5      -3.6964      2.00000
      6      -3.4229      2.00000
      7      -3.3401      2.00000
      8      -2.5494      2.00000
      9      -1.5818      2.00000
     10      -1.1917      2.00000
     11      -1.0209      2.00000
     12      -0.3859      2.00000
     13      -0.1915      2.00000
     14       0.3336      2.00000
     15       0.4485      2.00000
     16       1.3826      2.00000
     17       2.1496      2.00000
     18       2.1752      2.00000
     19       2.3092      2.00000
     20       2.3631      2.00000
     21       2.8289      2.00000
     22       2.8873      2.00000
     23       3.0006      2.00000
     24       3.2347      2.00000
     25       3.4745      2.00000
     26       3.5159      2.00000
     27       3.7503      2.00000
     28       3.8713      2.00000
     29       3.9867      2.00000
     30       4.0694      2.00000
     31       4.2599      2.00000
     32       5.3860      2.00000
     33       6.8170      0.00000
     34       7.4557      0.00000
     35       7.5601      0.00000
     36       7.7660      0.00000
     37       7.8483      0.00000
     38       8.1647      0.00000
     39       8.2220      0.00000
     40       8.4798      0.00000
     41       8.5536      0.00000
     42       8.6293      0.00000
     43       8.7188      0.00000
     44       8.7865      0.00000
     45       8.8667      0.00000
     46       8.9576      0.00000
     47       9.2048      0.00000
     48       9.2497      0.00000

 k-point    28 :       0.2500    0.2500    0.5000
  band No.  band energies     occupation 
      1      -5.7170      2.00000
      2      -4.7598      2.00000
      3      -4.6788      2.00000
      4      -3.8209      2.00000
      5      -3.6296      2.00000
      6      -3.3926      2.00000
      7      -3.3338      2.00000
      8      -2.5895      2.00000
      9      -1.5599      2.00000
     10      -1.1758      2.00000
     11      -1.0439      2.00000
     12      -0.5052      2.00000
     13      -0.1235      2.00000
     14       0.3399      2.00000
     15       0.4584      2.00000
     16       1.4090      2.00000
     17       2.1377      2.00000
     18       2.2381      2.00000
     19       2.2712      2.00000
     20       2.3994      2.00000
     21       2.8079      2.00000
     22       2.9300      2.00000
     23       3.0200      2.00000
     24       3.2081      2.00000
     25       3.4633      2.00000
     26       3.4944      2.00000
     27       3.7460      2.00000
     28       3.8768      2.00000
     29       3.9304      2.00000
     30       4.1562      2.00000
     31       4.2312      2.00000
     32       5.3576      2.00000
     33       6.7821      0.00000
     34       7.3765      0.00000
     35       7.6157      0.00000
     36       7.7597      0.00000
     37       7.7880      0.00000
     38       8.1718      0.00000
     39       8.2420      0.00000
     40       8.4931      0.00000
     41       8.5244      0.00000
     42       8.6622      0.00000
     43       8.7118      0.00000
     44       8.7498      0.00000
     45       8.8972      0.00000
     46       8.9917      0.00000
     47       9.1975      0.00000
     48       9.2383      0.00000

 k-point    29 :      -0.2500    0.5000   -0.2500
  band No.  band energies     occupation 
      1      -5.7173      2.00000
      2      -4.7572      2.00000
      3      -4.6799      2.00000
      4      -3.8205      2.00000
      5      -3.6126      2.00000
      6      -3.4176      2.00000
      7      -3.3404      2.00000
      8      -2.5714      2.00000
      9      -1.5494      2.00000
     10      -1.1844      2.00000
     11      -1.0789      2.00000
     12      -0.4257      2.00000
     13      -0.1865      2.00000
     14       0.3479      2.00000
     15       0.4637      2.00000
     16       1.4089      2.00000
     17       2.1271      2.00000
     18       2.2157      2.00000
     19       2.3081      2.00000
     20       2.3981      2.00000
     21       2.8138      2.00000
     22       2.9145      2.00000
     23       3.0292      2.00000
     24       3.1876      2.00000
     25       3.4627      2.00000
     26       3.5087      2.00000
     27       3.7481      2.00000
     28       3.8924      2.00000
     29       3.9947      2.00000
     30       4.1135      2.00000
     31       4.1908      2.00000
     32       5.3483      2.00000
     33       6.7741      0.00000
     34       7.3946      0.00000
     35       7.6188      0.00000
     36       7.7674      0.00000
     37       7.7950      0.00000
     38       8.1305      0.00000
     39       8.2713      0.00000
     40       8.4827      0.00000
     41       8.5652      0.00000
     42       8.6234      0.00000
     43       8.7213      0.00000
     44       8.7973      0.00000
     45       8.8493      0.00000
     46       8.9604      0.00000
     47       9.1981      0.00000
     48       9.3040      0.00000

 k-point    30 :       0.5000   -0.2500   -0.2500
  band No.  band energies     occupation 
      1      -5.7155      2.00000
      2      -4.8146      2.00000
      3      -4.6487      2.00000
      4      -3.7555      2.00000
      5      -3.5907      2.00000
      6      -3.4825      2.00000
      7      -3.2769      2.00000
      8      -2.6292      2.00000
      9      -1.4969      2.00000
     10      -1.2248      2.00000
     11      -1.1196      2.00000
     12      -0.4553      2.00000
     13      -0.2559      2.00000
     14       0.3813      2.00000
     15       0.4950      2.00000
     16       1.4094      2.00000
     17       2.1589      2.00000
     18       2.2331      2.00000
     19       2.3662      2.00000
     20       2.4306      2.00000
     21       2.8050      2.00000
     22       2.9954      2.00000
     23       3.1248      2.00000
     24       3.1524      2.00000
     25       3.4503      2.00000
     26       3.4567      2.00000
     27       3.8478      2.00000
     28       3.9101      2.00000
     29       3.9751      2.00000
     30       4.0471      2.00000
     31       4.0752      2.00000
     32       5.2699      2.00000
     33       6.7140      0.00000
     34       7.4082      0.00000
     35       7.5712      0.00000
     36       7.7284      0.00000
     37       7.8101      0.00000
     38       8.1046      0.00000
     39       8.2819      0.00000
     40       8.5015      0.00000
     41       8.5577      0.00000
     42       8.6312      0.00000
     43       8.7139      0.00000
     44       8.7543      0.00000
     45       8.8733      0.00000
     46       8.9442      0.00000
     47       9.2030      0.00000
     48       9.2379      0.00000

 k-point    31 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.2398      2.00000
      2      -5.1390      2.00000
      3      -4.3957      2.00000
      4      -4.3069      2.00000
      5      -4.1480      2.00000
      6      -4.0278      2.00000
      7      -2.2416      2.00000
      8      -2.0751      2.00000
      9      -1.8690      2.00000
     10      -1.7636      2.00000
     11      -0.0546      2.00000
     12       0.0085      2.00000
     13       0.3184      2.00000
     14       0.3642      2.00000
     15       1.6804      2.00000
     16       1.7458      2.00000
     17       1.7800      2.00000
     18       1.8372      2.00000
     19       1.8754      2.00000
     20       1.9442      2.00000
     21       2.0103      2.00000
     22       2.0813      2.00000
     23       2.1497      2.00000
     24       2.1696      2.00000
     25       3.7254      2.00000
     26       3.7393      2.00000
     27       3.8140      2.00000
     28       3.8338      2.00000
     29       4.2057      2.00000
     30       4.3199      2.00000
     31       4.3840      2.00000
     32       4.5092      2.00000
     33       6.6984      0.00000
     34       6.7636      0.00000
     35       7.9036      0.00000
     36       7.9521      0.00000
     37       8.0209      0.00000
     38       8.1080      0.00000
     39       8.6514      0.00000
     40       8.7079      0.00000
     41       9.6385      0.00000
     42       9.7451      0.00000
     43       9.8371      0.00000
     44       9.9184      0.00000
     45      10.1606      0.00000
     46      10.2337      0.00000
     47      10.3976      0.00000
     48      10.4281      0.00000

 k-point    32 :       0.0000    0.5000    0.5000
  band No.  band energies     occupation 
      1      -5.2906      2.00000
      2      -5.0912      2.00000
      3      -4.3729      2.00000
      4      -4.2197      2.00000
      5      -4.1886      2.00000
      6      -4.0954      2.00000
      7      -2.1096      2.00000
      8      -2.0976      2.00000
      9      -1.9447      2.00000
     10      -1.8519      2.00000
     11      -0.0278      2.00000
     12       0.1874      2.00000
     13       0.2132      2.00000
     14       0.2838      2.00000
     15       1.7659      2.00000
     16       1.7889      2.00000
     17       1.8082      2.00000
     18       1.8504      2.00000
     19       1.8976      2.00000
     20       1.9708      2.00000
     21       1.9837      2.00000
     22       2.0267      2.00000
     23       2.1654      2.00000
     24       2.1883      2.00000
     25       3.5847      2.00000
     26       3.6436      2.00000
     27       3.7558      2.00000
     28       3.9233      2.00000
     29       4.2220      2.00000
     30       4.2608      2.00000
     31       4.3585      2.00000
     32       4.5818      2.00000
     33       6.6840      0.00000
     34       6.7429      0.00000
     35       7.9079      0.00000
     36       7.9306      0.00000
     37       7.9889      0.00000
     38       8.2034      0.00000
     39       8.6848      0.00000
     40       8.8202      0.00000
     41       9.7226      0.00000
     42       9.7709      0.00000
     43       9.8817      0.00000
     44       9.8982      0.00000
     45      10.1014      0.00000
     46      10.2853      0.00000
     47      10.3457      0.00000
     48      10.3832      0.00000

 k-point    33 :       0.5000    0.0000    0.5000
  band No.  band energies     occupation 
      1      -5.2406      2.00000
      2      -5.1438      2.00000
      3      -4.3978      2.00000
      4      -4.2667      2.00000
      5      -4.1696      2.00000
      6      -4.0359      2.00000
      7      -2.2132      2.00000
      8      -2.0377      2.00000
      9      -1.9184      2.00000
     10      -1.8203      2.00000
     11      -0.0068      2.00000
     12       0.0982      2.00000
     13       0.2690      2.00000
     14       0.3089      2.00000
     15       1.7219      2.00000
     16       1.7737      2.00000
     17       1.7923      2.00000
     18       1.8594      2.00000
     19       1.8901      2.00000
     20       1.9331      2.00000
     21       1.9669      2.00000
     22       2.0294      2.00000
     23       2.1603      2.00000
     24       2.1963      2.00000
     25       3.6834      2.00000
     26       3.6915      2.00000
     27       3.7777      2.00000
     28       3.8530      2.00000
     29       4.2346      2.00000
     30       4.3310      2.00000
     31       4.3692      2.00000
     32       4.5107      2.00000
     33       6.7006      0.00000
     34       6.7474      0.00000
     35       7.9227      0.00000
     36       7.9734      0.00000
     37       8.0177      0.00000
     38       8.1012      0.00000
     39       8.7017      0.00000
     40       8.7316      0.00000
     41       9.6970      0.00000
     42       9.7490      0.00000
     43       9.7991      0.00000
     44       9.9701      0.00000
     45      10.1620      0.00000
     46      10.2594      0.00000
     47      10.3649      0.00000
     48      10.4235      0.00000

 k-point    34 :      -0.2500    0.5000    0.2500
  band No.  band energies     occupation 
      1      -5.1184      2.00000
      2      -4.9806      2.00000
      3      -4.8678      2.00000
      4      -4.7660      2.00000
      5      -3.3612      2.00000
      6      -3.1948      2.00000
      7      -3.1434      2.00000
      8      -2.9748      2.00000
      9      -1.0609      2.00000
     10      -0.9531      2.00000
     11      -0.8943      2.00000
     12      -0.7670      2.00000
     13       1.1059      2.00000
     14       1.2603      2.00000
     15       1.3646      2.00000
     16       1.3812      2.00000
     17       1.4614      2.00000
     18       1.5122      2.00000
     19       1.5894      2.00000
     20       1.6282      2.00000
     21       2.7990      2.00000
     22       2.8340      2.00000
     23       2.9065      2.00000
     24       3.0233      2.00000
     25       3.0760      2.00000
     26       3.0894      2.00000
     27       3.1658      2.00000
     28       3.2534      2.00000
     29       4.0959      2.00000
     30       4.2116      2.00000
     31       4.3055      2.00000
     32       4.3868      2.00000
     33       7.8894      0.00000
     34       7.9171      0.00000
     35       7.9840      0.00000
     36       8.0715      0.00000
     37       8.3710      0.00000
     38       8.4415      0.00000
     39       8.5271      0.00000
     40       8.5352      0.00000
     41       9.3052      0.00000
     42       9.3137      0.00000
     43       9.3808      0.00000
     44       9.4283      0.00000
     45       9.6525      0.00000
     46       9.8046      0.00000
     47       9.8540      0.00000
     48       9.9442      0.00000

 k-point    35 :       0.2500   -0.2500    0.5000
  band No.  band energies     occupation 
      1      -5.1190      2.00000
      2      -4.9810      2.00000
      3      -4.8707      2.00000
      4      -4.7641      2.00000
      5      -3.3360      2.00000
      6      -3.1716      2.00000
      7      -3.1257      2.00000
      8      -3.0445      2.00000
      9      -1.0808      2.00000
     10      -1.0004      2.00000
     11      -0.8554      2.00000
     12      -0.7321      2.00000
     13       1.1132      2.00000
     14       1.2827      2.00000
     15       1.3547      2.00000
     16       1.3918      2.00000
     17       1.4748      2.00000
     18       1.5030      2.00000
     19       1.5665      2.00000
     20       1.6237      2.00000
     21       2.8191      2.00000
     22       2.8890      2.00000
     23       2.8979      2.00000
     24       2.9973      2.00000
     25       3.0686      2.00000
     26       3.0986      2.00000
     27       3.1707      2.00000
     28       3.2005      2.00000
     29       4.0661      2.00000
     30       4.1694      2.00000
     31       4.2991      2.00000
     32       4.4441      2.00000
     33       7.8873      0.00000
     34       7.9148      0.00000
     35       8.0167      0.00000
     36       8.0719      0.00000
     37       8.3236      0.00000
     38       8.4544      0.00000
     39       8.5371      0.00000
     40       8.5607      0.00000
     41       9.2560      0.00000
     42       9.3579      0.00000
     43       9.4119      0.00000
     44       9.4785      0.00000
     45       9.6547      0.00000
     46       9.7206      0.00000
     47       9.8506      0.00000
     48       9.9419      0.00000

 k-point    36 :       0.5000    0.2500   -0.2500
  band No.  band energies     occupation 
      1      -5.0946      2.00000
      2      -4.9802      2.00000
      3      -4.8955      2.00000
      4      -4.7695      2.00000
      5      -3.3698      2.00000
      6      -3.2077      2.00000
      7      -3.1019      2.00000
      8      -2.9831      2.00000
      9      -1.0780      2.00000
     10      -0.9693      2.00000
     11      -0.8655      2.00000
     12      -0.7540      2.00000
     13       1.1443      2.00000
     14       1.2384      2.00000
     15       1.3360      2.00000
     16       1.3817      2.00000
     17       1.4535      2.00000
     18       1.5304      2.00000
     19       1.5441      2.00000
     20       1.6242      2.00000
     21       2.7613      2.00000
     22       2.8049      2.00000
     23       2.9303      2.00000
     24       2.9962      2.00000
     25       3.0930      2.00000
     26       3.1268      2.00000
     27       3.1880      2.00000
     28       3.3053      2.00000
     29       4.0885      2.00000
     30       4.2214      2.00000
     31       4.2974      2.00000
     32       4.3874      2.00000
     33       7.8239      0.00000
     34       7.9182      0.00000
     35       8.0221      0.00000
     36       8.0997      0.00000
     37       8.4072      0.00000
     38       8.4497      0.00000
     39       8.4851      0.00000
     40       8.5462      0.00000
     41       9.2329      0.00000
     42       9.2787      0.00000
     43       9.3815      0.00000
     44       9.4554      0.00000
     45       9.7296      0.00000
     46       9.8111      0.00000
     47       9.8745      0.00000
     48       9.9444      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
 
 pseudopotential strength for first ion, spin component:            1
 18.440  25.727  -0.002  -0.001   0.000  -0.003  -0.001   0.001
 25.727  35.899  -0.002  -0.001   0.001  -0.004  -0.001   0.001
 -0.002  -0.002   4.182   0.000  -0.000   7.792   0.001  -0.001
 -0.001  -0.001   0.000   4.182  -0.001   0.001   7.792  -0.001
  0.000   0.001  -0.000  -0.001   4.182  -0.001  -0.001   7.792
 -0.003  -0.004   7.792   0.001  -0.001  14.532   0.002  -0.001
 -0.001  -0.001   0.001   7.792  -0.001   0.002  14.532  -0.003
  0.001   0.001  -0.001  -0.001   7.792  -0.001  -0.003  14.532
 total augmentation occupancy for first ion, spin component:            1
  5.586  -2.095  -0.347  -0.215   0.140   0.116   0.073  -0.048
 -2.095   0.903   0.174   0.106  -0.057  -0.055  -0.034   0.021
 -0.347   0.174   2.899   0.159  -0.130  -0.646  -0.044   0.037
 -0.215   0.106   0.159   2.956  -0.253  -0.044  -0.666   0.074
  0.140  -0.057  -0.130  -0.253   2.899   0.037   0.074  -0.647
  0.116  -0.055  -0.646  -0.044   0.037   0.153   0.013  -0.011
  0.073  -0.034  -0.044  -0.666   0.074   0.013   0.159  -0.021
 -0.048   0.021   0.037   0.074  -0.647  -0.011  -0.021   0.153


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


    CHARGE:  cpu time      0.2718: real time      0.2718
    FORLOC:  cpu time      0.0048: real time      0.0048
    FORNL :  cpu time      0.9464: real time      0.9465
    STRESS:  cpu time      2.0410: real time      2.0414
    FORCOR:  cpu time      0.0234: real time      0.0234
    FORHAR:  cpu time      0.0040: real time      0.0040
    MIXING:  cpu time      0.0392: real time      0.0392
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    26.34258    26.34258    26.34258
  Ewald    -606.87728  -604.13866  -601.46091    -2.63989   -15.89827    -3.03826
  Hartree    40.42799    41.10429    41.47239    -0.38228    -1.71156    -0.06148
  E(xc)    -202.06888  -202.08767  -202.11786     0.02097     0.13625     0.04114
  Local    -234.75527  -238.14177  -241.07710     2.86307    16.59424     2.74268
  n-local   620.40491   620.86501   621.49135    -0.51480    -3.27946    -0.86109
  augment   -93.29701   -93.32751   -93.36448     0.02428     0.14562     0.03658
  Kinetic   450.77798   450.72822   450.63005     0.28960     1.97846     0.33213
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.95502     1.34450     1.91602    -0.33905    -2.03472    -0.80830
  in kB       4.67720     6.58468     9.38370    -1.66049    -9.96503    -3.95864
  external pressure =        6.88 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      3.79 kB
  total pressure  =     10.67 kB
  Total+kin.     9.762      10.856      11.389       0.249     -10.270      -2.781

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      550.00
  volume of cell :      327.14
      direct lattice vectors                 reciprocal lattice vectors
     0.000000000  5.468925913  5.468925913    -0.091425631  0.091425631  0.091425631
     5.468925913  0.000000000  5.468925913     0.091425631 -0.091425631  0.091425631
     5.468925913  5.468925913  0.000000000     0.091425631  0.091425631 -0.091425631

  length of vectors
     7.734229197  7.734229197  7.734229197     0.158353837  0.158353837  0.158353837


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.227E+01 -.865E+01 -.361E+01   -.159E+01 0.765E+01 0.286E+01   -.151E+01 0.263E+01 0.172E+01   0.257E-03 -.104E-02 0.116E-03
   -.668E+01 -.320E+01 0.987E+01   0.593E+01 0.314E+01 -.891E+01   0.221E+01 0.140E+01 -.243E+01   0.409E-03 0.338E-03 0.879E-03
   -.494E+01 0.155E+01 -.218E+01   0.441E+01 -.140E+01 0.185E+01   0.198E+01 -.518E+00 0.518E+00   -.149E-04 -.540E-03 0.511E-03
   0.151E+01 -.312E+00 0.358E+01   -.111E+01 0.406E+00 -.300E+01   -.141E+01 -.367E+00 -.119E+01   0.777E-04 0.462E-03 -.713E-03
   0.706E+01 -.487E-01 -.233E+01   -.646E+01 0.356E+00 0.221E+01   -.702E+00 -.210E+00 0.455E+00   0.863E-03 0.909E-04 0.963E-03
   0.929E+00 0.426E+01 -.455E+01   -.135E+01 -.382E+01 0.376E+01   0.112E+00 -.996E+00 0.154E+01   -.669E-03 -.568E-03 -.869E-04
   -.694E+01 -.612E+00 -.409E+00   0.622E+01 0.310E+00 0.604E+00   0.264E+01 0.433E+00 -.260E+00   -.837E-03 -.293E-03 -.934E-03
   0.752E+00 0.571E+01 -.193E+01   -.206E+00 -.544E+01 0.202E+01   -.135E+00 -.147E+01 0.368E+00   0.165E-03 0.116E-02 0.115E-03
   0.598E+01 -.611E+01 0.464E+01   -.542E+01 0.512E+01 -.407E+01   -.215E+01 0.163E+01 -.145E+01   0.530E-04 0.404E-03 -.261E-04
   -.673E+01 0.351E+01 0.739E+01   0.588E+01 -.307E+01 -.628E+01   0.240E+01 -.157E+01 -.198E+01   -.751E-03 -.727E-03 -.111E-03
   -.190E+01 0.272E+01 -.487E+01   0.183E+01 -.197E+01 0.437E+01   -.277E+00 -.154E+01 0.127E+01   -.181E-03 0.631E-03 -.622E-03
   -.777E+01 -.328E+01 0.977E-01   0.679E+01 0.270E+01 -.461E+00   0.166E+01 0.115E+01 0.681E+00   -.100E-04 0.189E-03 0.231E-03
   0.119E+01 -.323E+01 0.269E+00   -.991E+00 0.277E+01 -.950E-01   -.263E+00 0.618E+00 -.521E+00   0.485E-03 -.136E-02 -.254E-03
   0.676E+01 0.501E+01 -.250E+01   -.577E+01 -.441E+01 0.210E+01   -.190E+01 -.162E+01 0.895E+00   0.138E-02 0.391E-03 0.758E-03
   0.651E+01 0.502E+01 -.218E+01   -.635E+01 -.438E+01 0.196E+01   -.170E+01 -.100E+01 0.338E+00   0.438E-03 0.107E-02 -.402E-03
   0.209E+01 -.235E+01 -.133E+01   -.182E+01 0.204E+01 0.109E+01   -.104E+01 0.145E+01 0.114E+00   -.155E-02 -.377E-03 -.971E-04
 -----------------------------------------------------------------------------------------------
   0.761E-01 -.146E-01 -.614E-01   -.422E-14 0.977E-14 0.222E-14   -.763E-01 0.148E-01 0.611E-01   0.112E-03 -.178E-03 0.328E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.08686      5.37491      5.45871        -0.832761      1.628471      0.976588
      5.38842      8.09362      2.82255         1.464717      1.338722     -1.471251
      8.18442      5.46619      2.80063         1.447585     -0.370128      0.185273
      2.83437      2.75563      5.51421        -1.014339     -0.272609     -0.615157
      2.71789      2.74577      0.03753        -0.105427      0.097009      0.338101
      2.76984      5.48028      2.72918        -0.306119     -0.549731      0.746788
      5.38340      2.72201      2.71518         1.920634      0.130467     -0.065805
      5.45732      5.57574      5.44899         0.411423     -1.206180      0.455134
      1.47230      1.29980      1.46152        -1.581171      0.646978     -0.881418
      1.30628      4.09003      4.12445         1.544667     -1.130966     -0.877224
      4.16351      1.39001      4.10063        -0.354589     -0.796366      0.770488
      4.10135      4.09907      6.86793         0.691132      0.575214      0.317618
      4.11040      4.10467      1.37635        -0.068310      0.155736     -0.347251
      4.07087      6.89822      4.13539        -0.906657     -1.027947      0.489010
      6.88347      4.11992      4.11955        -1.537161     -0.357802      0.111349
      6.92159      6.78400      6.84055        -0.773712      1.139224     -0.132208
 -----------------------------------------------------------------------------------
    total drift:                               -0.000087      0.000091      0.000033


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -85.91648119 eV

  energy  without entropy=      -85.91648119  energy(sigma->0) =      -85.91648119
 d Force =-0.8871921E-02[-0.140E-01,-0.372E-02]  d Energy =-0.8860052E-02-0.119E-04
 d Force =-0.1281367E+00[-0.149E+00,-0.107E+00]  d Ewald  =-0.1281227E+00-0.140E-04
 


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


    POTLOK:  cpu time      0.3900: real time      0.3900


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


    MLFFLR:  cpu time      0.1753: real time      0.1769
           RANDOM_SEED =             77123               96                0
   IONSTEP:  cpu time      0.0001: real time      0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -85.916481  see above
  kinetic energy EKIN   =         1.154547
  kin. lattice  EKIN_LAT=         0.000000  (temperature  595.46 K)
  nose potential ES     =        -0.000043
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =       -84.761976 eV

  maximum distance moved by ions :      0.17E-02

     LOOP+:  cpu time     20.9102: real time     20.9178


--------------------------------------- Ionic step        3  -------------------------------------------


      MLFF:  cpu time      0.0130: real time      0.0136
    WAVPRE:  cpu time      0.2037: real time      0.2038
    FEWALD:  cpu time      0.0110: real time      0.0110
    ORTHCH:  cpu time      0.3452: real time      0.3453
  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:      1.05111     1.37554     1.96198    -0.20430    -2.04039    -0.76555
  in kB       5.14780     6.73668     9.60882    -1.00056    -9.99283    -3.74928
  external pressure =        7.16 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      3.76 kB
  total pressure  =     10.93 kB
  Total+kin.    10.366      10.805      11.610       0.831     -10.274      -2.495
  volume of cell :      327.14
      direct lattice vectors                 reciprocal lattice vectors
     0.000000000  5.468925913  5.468925913    -0.091425631  0.091425631  0.091425631
     5.468925913  0.000000000  5.468925913     0.091425631 -0.091425631  0.091425631
     5.468925913  5.468925913  0.000000000     0.091425631  0.091425631 -0.091425631

  length of vectors
     7.734229197  7.734229197  7.734229197     0.158353837  0.158353837  0.158353837


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      5.55331     10.83635      5.45750        -0.849996      1.704493      0.971648
      5.39433      8.09851      2.82328         1.386474      1.242965     -1.512049
      8.18868      5.46642      2.80393         1.404658     -0.259776      0.087029
      2.83533      2.75752      5.51289        -1.081104     -0.320922     -0.569747
      2.72200      2.74625      0.04570        -0.153828      0.081144      0.215631
      2.76309      5.47730      2.72770        -0.241668     -0.515917      0.756710
      5.38376      2.72067      2.71339         1.999732      0.152449     -0.012848
      5.45491      5.57959      5.44681         0.405595     -1.274826      0.430407
      1.46699      1.29738      1.45672        -1.475014      0.592512     -0.800237
      1.30255      4.08407      4.12563         1.632812     -1.073637     -0.874561
      4.16532      1.39796      4.10079        -0.372159     -0.901484      0.804174
      4.10099      4.09822      6.86890         0.717880      0.608776      0.320197
      4.11633      4.09906      1.37962        -0.184646      0.249859     -0.341433
      4.07590      6.90179      4.13225        -1.018903     -1.027350      0.463295
      6.88705      4.12493      4.11784        -1.535467     -0.437536      0.206189
      6.91069      6.78277      6.84043        -0.634367      1.179250     -0.144407
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =       -85.90530822 eV

  ML energy  without entropy=      -85.90530822  ML energy(sigma->0) =      -85.90530822



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


    POTLOK:  cpu time      0.0221: real time      0.0222
    SETDIJ:  cpu time      0.3602: real time      0.3602
     EDDAV:  cpu time      1.9088: real time      1.9091
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1967: real time      0.1967
    MIXING:  cpu time      0.0284: real time      0.0285
    --------------------------------------------
      LOOP:  cpu time      2.5174: real time      2.5178

 eigenvalue-minimisations  :  3536
 total energy-change (2. order) : 0.7007070E-02  (-0.1647135E-01)
 number of electron      64.0000000 magnetization 
 augmentation part       -3.6732698 magnetization 

 Broyden mixing:
  rms(total) = 0.21857E-01    rms(broyden)= 0.21857E-01
  rms(prec ) = 0.26758E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        26.34258282
  Ewald energy   TEWEN  =     -1812.35310285
  -Hartree energ DENC   =      -123.07859684
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -144.45121696
  PAW double counting   =      6699.93537734    -6420.12732673
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        38.75930263
  atomic energy  EATOM  =      1649.06350649
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -85.90947410 eV

  energy without entropy =      -85.90947410  energy(sigma->0) =      -85.90947410


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




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


    POTLOK:  cpu time      0.0211: real time      0.0212
    SETDIJ:  cpu time      0.3589: real time      0.3590
     EDDAV:  cpu time      2.3202: real time      2.3206
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1967: real time      0.1968
    MIXING:  cpu time      0.0285: real time      0.0285
    --------------------------------------------
      LOOP:  cpu time      2.9266: real time      2.9271

 eigenvalue-minimisations  :  4536
 total energy-change (2. order) :-0.1012334E-02  (-0.1207107E-02)
 number of electron      64.0000000 magnetization 
 augmentation part       -3.6732703 magnetization 

 Broyden mixing:
  rms(total) = 0.78123E-02    rms(broyden)= 0.78123E-02
  rms(prec ) = 0.12973E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9797
  0.9797

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        26.34258282
  Ewald energy   TEWEN  =     -1812.35310285
  -Hartree energ DENC   =      -123.08465023
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -144.45053873
  PAW double counting   =      6702.02198107    -6422.21470335
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        38.76443836
  atomic energy  EATOM  =      1649.06350649
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -85.91048643 eV

  energy without entropy =      -85.91048643  energy(sigma->0) =      -85.91048643


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




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


    POTLOK:  cpu time      0.0210: real time      0.0210
    SETDIJ:  cpu time      0.3587: real time      0.3588
     EDDAV:  cpu time      2.1638: real time      2.1642
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1973: real time      0.1973
    MIXING:  cpu time      0.0287: real time      0.0287
    --------------------------------------------
      LOOP:  cpu time      2.7706: real time      2.7712

 eigenvalue-minimisations  :  4160
 total energy-change (2. order) : 0.6094012E-04  (-0.3769498E-04)
 number of electron      64.0000000 magnetization 
 augmentation part       -3.6732695 magnetization 

 Broyden mixing:
  rms(total) = 0.44816E-02    rms(broyden)= 0.44816E-02
  rms(prec ) = 0.68718E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4297
  1.0374  1.8220

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        26.34258282
  Ewald energy   TEWEN  =     -1812.35310285
  -Hartree energ DENC   =      -123.08910595
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -144.45000816
  PAW double counting   =      6702.46325726    -6422.65644949
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        38.76889439
  atomic energy  EATOM  =      1649.06350649
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -85.91042549 eV

  energy without entropy =      -85.91042549  energy(sigma->0) =      -85.91042549


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




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


    POTLOK:  cpu time      0.0212: real time      0.0213
    SETDIJ:  cpu time      0.3583: real time      0.3583
     EDDAV:  cpu time      2.2323: real time      2.2328
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.2072: real time      0.2072
    MIXING:  cpu time      0.0293: real time      0.0293
    --------------------------------------------
      LOOP:  cpu time      2.8494: real time      2.8500

 eigenvalue-minimisations  :  4320
 total energy-change (2. order) : 0.7767546E-05  (-0.1013564E-04)
 number of electron      64.0000000 magnetization 
 augmentation part       -3.6732581 magnetization 

 Broyden mixing:
  rms(total) = 0.16702E-02    rms(broyden)= 0.16702E-02
  rms(prec ) = 0.23580E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5022
  2.4270  1.0398  1.0398

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        26.34258282
  Ewald energy   TEWEN  =     -1812.35310285
  -Hartree energ DENC   =      -123.09250214
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -144.44948798
  PAW double counting   =      6702.86665518    -6423.06026422
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        38.77219498
  atomic energy  EATOM  =      1649.06350649
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -85.91041772 eV

  energy without entropy =      -85.91041772  energy(sigma->0) =      -85.91041772


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




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


    POTLOK:  cpu time      0.0217: real time      0.0218
    SETDIJ:  cpu time      0.3594: real time      0.3595
     EDDAV:  cpu time      2.2008: real time      2.2012
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.2018: real time      0.2018
    MIXING:  cpu time      0.0296: real time      0.0296
    --------------------------------------------
      LOOP:  cpu time      2.8144: real time      2.8150

 eigenvalue-minimisations  :  4232
 total energy-change (2. order) :-0.1867890E-05  (-0.1124341E-05)
 number of electron      64.0000000 magnetization 
 augmentation part       -3.6732644 magnetization 

 Broyden mixing:
  rms(total) = 0.81867E-03    rms(broyden)= 0.81867E-03
  rms(prec ) = 0.97085E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4485
  2.5937  1.1657  1.1657  0.8688

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        26.34258282
  Ewald energy   TEWEN  =     -1812.35310285
  -Hartree energ DENC   =      -123.09331425
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -144.44929989
  PAW double counting   =      6703.08720397    -6423.28095550
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        38.77295963
  atomic energy  EATOM  =      1649.06350649
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -85.91041959 eV

  energy without entropy =      -85.91041959  energy(sigma->0) =      -85.91041959


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




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


    POTLOK:  cpu time      0.0215: real time      0.0216
    SETDIJ:  cpu time      0.3603: real time      0.3604
     EDDAV:  cpu time      1.5932: real time      1.5935
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.9761: real time      1.9766

 eigenvalue-minimisations  :  2592
 total energy-change (2. order) :-0.9388202E-08  (-0.7615144E-07)
 number of electron      64.0000000 magnetization 
 augmentation part       -3.6732644 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        26.34258282
  Ewald energy   TEWEN  =     -1812.35310285
  -Hartree energ DENC   =      -123.09337208
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -144.44927418
  PAW double counting   =      6703.10284418    -6423.29661650
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        38.77301253
  atomic energy  EATOM  =      1649.06350649
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -85.91041960 eV

  energy without entropy =      -85.91041960  energy(sigma->0) =      -85.91041960


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




 average (electrostatic) potential at core
  the test charge radii are     0.9892
  (the norm of the test charge is              1.0000)
       1 -83.5016       2 -83.5217       3 -83.4371       4 -83.4086       5 -83.5890
       6 -83.5637       7 -83.4615       8 -83.4898       9 -83.5793      10 -83.4676
      11 -83.4759      12 -83.4707      13 -83.5165      14 -83.5280      15 -83.5050
      16 -83.4265
 
 
 
 E-fermi :   5.9810     XC(G=0):  -9.3266     alpha+bet :-11.7304

 val. band max:        5.7756884678   @ k =   0.0000   0.0000   0.0000
 cond. band min:       6.2090272431   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      0.4333387753
 Fermi energy:         5.9809998984

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.2359      2.00000
      2      -4.1055      2.00000
      3      -4.0095      2.00000
      4      -3.9230      2.00000
      5      -3.8359      2.00000
      6      -2.4709      2.00000
      7      -2.2994      2.00000
      8      -2.2722      2.00000
      9      -2.0754      2.00000
     10      -2.0059      2.00000
     11      -1.8517      2.00000
     12      -1.3182      2.00000
     13      -1.2368      2.00000
     14      -1.1564      2.00000
     15      -1.1287      2.00000
     16       2.6692      2.00000
     17       2.7679      2.00000
     18       2.7888      2.00000
     19       2.8066      2.00000
     20       2.8601      2.00000
     21       2.9050      2.00000
     22       4.1829      2.00000
     23       4.2348      2.00000
     24       4.3348      2.00000
     25       4.3891      2.00000
     26       4.4550      2.00000
     27       4.5113      2.00000
     28       4.5488      2.00000
     29       4.7048      2.00000
     30       5.5763      2.00000
     31       5.6411      2.00000
     32       5.7757      2.00000
     33       6.2090      0.00000
     34       6.2187      0.00000
     35       6.3202      0.00000
     36       6.3918      0.00000
     37       6.4099      0.00000
     38       6.4900      0.00000
     39       7.0417      0.00000
     40       7.0724      0.00000
     41       7.0819      0.00000
     42       7.1273      0.00000
     43       8.0472      0.00000
     44       8.1276      0.00000
     45       8.2149      0.00000
     46       8.7086      0.00000
     47       8.7289      0.00000
     48       8.8101      0.00000

 k-point     2 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.0382      2.00000
      2      -4.6081      2.00000
      3      -3.9872      2.00000
      4      -3.8848      2.00000
      5      -3.7492      2.00000
      6      -3.1537      2.00000
      7      -2.9475      2.00000
      8      -2.8406      2.00000
      9      -1.4173      2.00000
     10      -1.3092      2.00000
     11      -1.1501      2.00000
     12      -1.0351      2.00000
     13      -0.9662      2.00000
     14      -0.8110      2.00000
     15      -0.1994      2.00000
     16       2.1709      2.00000
     17       2.2212      2.00000
     18       2.3422      2.00000
     19       2.8729      2.00000
     20       2.9649      2.00000
     21       3.0187      2.00000
     22       3.2580      2.00000
     23       3.3693      2.00000
     24       3.5241      2.00000
     25       3.9302      2.00000
     26       4.0345      2.00000
     27       4.1159      2.00000
     28       4.2064      2.00000
     29       4.4690      2.00000
     30       4.6201      2.00000
     31       5.3084      2.00000
     32       5.4200      2.00000
     33       6.4135      0.00000
     34       6.4669      0.00000
     35       6.5942      0.00000
     36       7.1510      0.00000
     37       7.4377      0.00000
     38       7.5344      0.00000
     39       7.6314      0.00000
     40       7.6918      0.00000
     41       7.8335      0.00000
     42       7.8567      0.00000
     43       8.0613      0.00000
     44       8.4776      0.00000
     45       8.6128      0.00000
     46       8.8932      0.00000
     47       9.0347      0.00000
     48       9.1178      0.00000

 k-point     3 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -6.0381      2.00000
      2      -4.5786      2.00000
      3      -3.9934      2.00000
      4      -3.8840      2.00000
      5      -3.7969      2.00000
      6      -3.1445      2.00000
      7      -3.0054      2.00000
      8      -2.8186      2.00000
      9      -1.3963      2.00000
     10      -1.2331      2.00000
     11      -1.1567      2.00000
     12      -0.9738      2.00000
     13      -0.9118      2.00000
     14      -0.8563      2.00000
     15      -0.2677      2.00000
     16       2.1277      2.00000
     17       2.2100      2.00000
     18       2.2991      2.00000
     19       2.8793      2.00000
     20       2.9891      2.00000
     21       3.0337      2.00000
     22       3.2215      2.00000
     23       3.2885      2.00000
     24       3.4463      2.00000
     25       3.9473      2.00000
     26       4.0316      2.00000
     27       4.1350      2.00000
     28       4.2157      2.00000
     29       4.5051      2.00000
     30       4.6622      2.00000
     31       5.3320      2.00000
     32       5.4787      2.00000
     33       6.4752      0.00000
     34       6.5187      0.00000
     35       6.5875      0.00000
     36       7.1494      0.00000
     37       7.4524      0.00000
     38       7.5212      0.00000
     39       7.6334      0.00000
     40       7.7196      0.00000
     41       7.8039      0.00000
     42       7.8665      0.00000
     43       8.0975      0.00000
     44       8.4829      0.00000
     45       8.5891      0.00000
     46       8.9511      0.00000
     47       9.0090      0.00000
     48       9.1316      0.00000

 k-point     4 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1      -6.0376      2.00000
      2      -4.5832      2.00000
      3      -3.9675      2.00000
      4      -3.9251      2.00000
      5      -3.7779      2.00000
      6      -3.1089      2.00000
      7      -3.0224      2.00000
      8      -2.8433      2.00000
      9      -1.3988      2.00000
     10      -1.2161      2.00000
     11      -1.1652      2.00000
     12      -0.9456      2.00000
     13      -0.9356      2.00000
     14      -0.8463      2.00000
     15      -0.2802      2.00000
     16       2.1134      2.00000
     17       2.2035      2.00000
     18       2.3001      2.00000
     19       2.9282      2.00000
     20       2.9702      2.00000
     21       3.0185      2.00000
     22       3.1971      2.00000
     23       3.3147      2.00000
     24       3.4638      2.00000
     25       3.9057      2.00000
     26       4.0931      2.00000
     27       4.1287      2.00000
     28       4.1539      2.00000
     29       4.5153      2.00000
     30       4.6711      2.00000
     31       5.3633      2.00000
     32       5.4712      2.00000
     33       6.4801      0.00000
     34       6.5248      0.00000
     35       6.5843      0.00000
     36       7.1793      0.00000
     37       7.4416      0.00000
     38       7.5687      0.00000
     39       7.5945      0.00000
     40       7.7107      0.00000
     41       7.7755      0.00000
     42       7.8279      0.00000
     43       8.0975      0.00000
     44       8.4881      0.00000
     45       8.6057      0.00000
     46       8.9709      0.00000
     47       9.0652      0.00000
     48       9.0857      0.00000

 k-point     5 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1      -6.0389      2.00000
      2      -4.6115      2.00000
      3      -4.0243      2.00000
      4      -3.8500      2.00000
      5      -3.7249      2.00000
      6      -3.1450      2.00000
      7      -2.9968      2.00000
      8      -2.7963      2.00000
      9      -1.4658      2.00000
     10      -1.3068      2.00000
     11      -1.2101      2.00000
     12      -0.9844      2.00000
     13      -0.9321      2.00000
     14      -0.8442      2.00000
     15      -0.1818      2.00000
     16       2.1863      2.00000
     17       2.2266      2.00000
     18       2.3821      2.00000
     19       2.8676      2.00000
     20       2.9440      2.00000
     21       3.0227      2.00000
     22       3.2905      2.00000
     23       3.3687      2.00000
     24       3.5566      2.00000
     25       3.9314      2.00000
     26       3.9975      2.00000
     27       4.0698      2.00000
     28       4.2151      2.00000
     29       4.4912      2.00000
     30       4.6118      2.00000
     31       5.3111      2.00000
     32       5.3884      2.00000
     33       6.4023      0.00000
     34       6.4351      0.00000
     35       6.5885      0.00000
     36       7.1339      0.00000
     37       7.4412      0.00000
     38       7.5792      0.00000
     39       7.6378      0.00000
     40       7.7189      0.00000
     41       7.7469      0.00000
     42       7.8432      0.00000
     43       8.0504      0.00000
     44       8.5131      0.00000
     45       8.6319      0.00000
     46       8.9027      0.00000
     47       9.0473      0.00000
     48       9.1146      0.00000

 k-point     6 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.5106      2.00000
      2      -5.4102      2.00000
      3      -3.8131      2.00000
      4      -3.7223      2.00000
      5      -3.6021      2.00000
      6      -3.5120      2.00000
      7      -3.4190      2.00000
      8      -3.2734      2.00000
      9      -0.9930      2.00000
     10      -0.9633      2.00000
     11      -0.7624      2.00000
     12      -0.6973      2.00000
     13      -0.5785      2.00000
     14      -0.3887      2.00000
     15       1.6298      2.00000
     16       1.7547      2.00000
     17       1.9746      2.00000
     18       2.0655      2.00000
     19       2.1143      2.00000
     20       2.2525      2.00000
     21       2.2728      2.00000
     22       2.4625      2.00000
     23       3.2558      2.00000
     24       3.3759      2.00000
     25       3.3910      2.00000
     26       3.4277      2.00000
     27       3.5852      2.00000
     28       3.5996      2.00000
     29       4.6177      2.00000
     30       4.8403      2.00000
     31       4.9984      2.00000
     32       5.0493      2.00000
     33       6.9313      0.00000
     34       6.9952      0.00000
     35       7.0675      0.00000
     36       7.0978      0.00000
     37       7.2419      0.00000
     38       7.2749      0.00000
     39       7.5170      0.00000
     40       7.5858      0.00000
     41       8.8361      0.00000
     42       9.0178      0.00000
     43       9.1978      0.00000
     44       9.2878      0.00000
     45       9.8230      0.00000
     46       9.9240      0.00000
     47       9.9864      0.00000
     48      10.0557      0.00000

 k-point     7 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.5468      2.00000
      2      -5.3517      2.00000
      3      -3.8294      2.00000
      4      -3.7134      2.00000
      5      -3.6447      2.00000
      6      -3.5318      2.00000
      7      -3.4030      2.00000
      8      -3.3097      2.00000
      9      -0.9417      2.00000
     10      -0.8789      2.00000
     11      -0.7673      2.00000
     12      -0.5834      2.00000
     13      -0.5190      2.00000
     14      -0.4386      2.00000
     15       1.5655      2.00000
     16       1.6988      2.00000
     17       1.9434      2.00000
     18       2.0098      2.00000
     19       2.0362      2.00000
     20       2.1678      2.00000
     21       2.1913      2.00000
     22       2.4110      2.00000
     23       3.1986      2.00000
     24       3.3893      2.00000
     25       3.4877      2.00000
     26       3.5160      2.00000
     27       3.5759      2.00000
     28       3.6223      2.00000
     29       4.6734      2.00000
     30       4.8943      2.00000
     31       4.9349      2.00000
     32       5.1380      2.00000
     33       6.9494      0.00000
     34       7.0908      0.00000
     35       7.0975      0.00000
     36       7.1584      0.00000
     37       7.2709      0.00000
     38       7.2846      0.00000
     39       7.4735      0.00000
     40       7.7092      0.00000
     41       8.8713      0.00000
     42       9.0295      0.00000
     43       9.1656      0.00000
     44       9.3483      0.00000
     45       9.8467      0.00000
     46       9.8797      0.00000
     47       9.9065      0.00000
     48      10.0457      0.00000

 k-point     8 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1      -5.5319      2.00000
      2      -5.3707      2.00000
      3      -3.8034      2.00000
      4      -3.7558      2.00000
      5      -3.5799      2.00000
      6      -3.5540      2.00000
      7      -3.4186      2.00000
      8      -3.3185      2.00000
      9      -1.0276      2.00000
     10      -0.7489      2.00000
     11      -0.7435      2.00000
     12      -0.5963      2.00000
     13      -0.5612      2.00000
     14      -0.4366      2.00000
     15       1.5223      2.00000
     16       1.6999      2.00000
     17       1.9516      2.00000
     18       2.0045      2.00000
     19       2.0444      2.00000
     20       2.1441      2.00000
     21       2.2345      2.00000
     22       2.3753      2.00000
     23       3.3426      2.00000
     24       3.3756      2.00000
     25       3.4451      2.00000
     26       3.4728      2.00000
     27       3.5544      2.00000
     28       3.6130      2.00000
     29       4.6765      2.00000
     30       4.8661      2.00000
     31       5.0464      2.00000
     32       5.0859      2.00000
     33       7.0105      0.00000
     34       7.0538      0.00000
     35       7.0880      0.00000
     36       7.1721      0.00000
     37       7.2348      0.00000
     38       7.3003      0.00000
     39       7.5447      0.00000
     40       7.6229      0.00000
     41       8.8762      0.00000
     42       9.0270      0.00000
     43       9.2262      0.00000
     44       9.2955      0.00000
     45       9.8276      0.00000
     46       9.9076      0.00000
     47       9.9991      0.00000
     48      10.0188      0.00000

 k-point     9 :       0.5000    0.5000    0.5000
  band No.  band energies     occupation 
      1      -5.5227      2.00000
      2      -5.4010      2.00000
      3      -3.8856      2.00000
      4      -3.6272      2.00000
      5      -3.5533      2.00000
      6      -3.5315      2.00000
      7      -3.4250      2.00000
      8      -3.2918      2.00000
      9      -1.1101      2.00000
     10      -0.9367      2.00000
     11      -0.8024      2.00000
     12      -0.6085      2.00000
     13      -0.5707      2.00000
     14      -0.4490      2.00000
     15       1.6950      2.00000
     16       1.7751      2.00000
     17       2.0329      2.00000
     18       2.1125      2.00000
     19       2.1638      2.00000
     20       2.2040      2.00000
     21       2.3251      2.00000
     22       2.4101      2.00000
     23       3.2393      2.00000
     24       3.3667      2.00000
     25       3.4332      2.00000
     26       3.4516      2.00000
     27       3.4795      2.00000
     28       3.5591      2.00000
     29       4.6606      2.00000
     30       4.8654      2.00000
     31       4.9775      2.00000
     32       4.9944      2.00000
     33       6.8728      0.00000
     34       6.9760      0.00000
     35       7.0659      0.00000
     36       7.1095      0.00000
     37       7.1980      0.00000
     38       7.2703      0.00000
     39       7.4772      0.00000
     40       7.6053      0.00000
     41       8.8435      0.00000
     42       9.0382      0.00000
     43       9.1980      0.00000
     44       9.2447      0.00000
     45       9.8580      0.00000
     46       9.8997      0.00000
     47       9.9748      0.00000
     48      10.1300      0.00000

 k-point    10 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.9708      2.00000
      2      -4.3092      2.00000
      3      -4.1796      2.00000
      4      -4.0591      2.00000
      5      -3.9463      2.00000
      6      -3.8262      2.00000
      7      -2.3471      2.00000
      8      -2.1324      2.00000
      9      -2.0028      2.00000
     10      -1.8113      2.00000
     11      -0.8817      2.00000
     12      -0.7678      2.00000
     13      -0.6051      2.00000
     14      -0.4758      2.00000
     15      -0.0653      2.00000
     16       2.1343      2.00000
     17       2.2148      2.00000
     18       2.2672      2.00000
     19       2.3618      2.00000
     20       2.9706      2.00000
     21       3.0362      2.00000
     22       3.0565      2.00000
     23       3.1445      2.00000
     24       3.2452      2.00000
     25       3.3812      2.00000
     26       4.1097      2.00000
     27       4.2809      2.00000
     28       4.4058      2.00000
     29       4.4916      2.00000
     30       4.5715      2.00000
     31       4.8592      2.00000
     32       4.8894      2.00000
     33       6.2286      0.00000
     34       7.1040      0.00000
     35       7.3695      0.00000
     36       7.4527      0.00000
     37       7.5055      0.00000
     38       7.6654      0.00000
     39       7.7683      0.00000
     40       7.8465      0.00000
     41       7.8901      0.00000
     42       7.9447      0.00000
     43       8.0060      0.00000
     44       9.0436      0.00000
     45       9.0744      0.00000
     46       9.1270      0.00000
     47       9.2335      0.00000
     48       9.2650      0.00000

 k-point    11 :       0.0000    0.2500    0.2500
  band No.  band energies     occupation 
      1      -5.9727      2.00000
      2      -4.2781      2.00000
      3      -4.1591      2.00000
      4      -4.0852      2.00000
      5      -3.9878      2.00000
      6      -3.8159      2.00000
      7      -2.1972      2.00000
      8      -2.1628      2.00000
      9      -2.0322      2.00000
     10      -1.9454      2.00000
     11      -0.8229      2.00000
     12      -0.6955      2.00000
     13      -0.6303      2.00000
     14      -0.5776      2.00000
     15      -0.0187      2.00000
     16       2.1996      2.00000
     17       2.2332      2.00000
     18       2.2805      2.00000
     19       2.3108      2.00000
     20       2.9768      2.00000
     21       3.0401      2.00000
     22       3.0705      2.00000
     23       3.1936      2.00000
     24       3.2461      2.00000
     25       3.3081      2.00000
     26       4.1997      2.00000
     27       4.2673      2.00000
     28       4.3000      2.00000
     29       4.3452      2.00000
     30       4.5778      2.00000
     31       4.8481      2.00000
     32       4.9664      2.00000
     33       6.2204      0.00000
     34       7.1133      0.00000
     35       7.3974      0.00000
     36       7.4579      0.00000
     37       7.5581      0.00000
     38       7.6155      0.00000
     39       7.7591      0.00000
     40       7.8617      0.00000
     41       7.8970      0.00000
     42       7.9593      0.00000
     43       8.0581      0.00000
     44       9.0446      0.00000
     45       9.1141      0.00000
     46       9.1753      0.00000
     47       9.2476      0.00000
     48       9.2822      0.00000

 k-point    12 :       0.2500    0.0000    0.2500
  band No.  band energies     occupation 
      1      -5.9712      2.00000
      2      -4.2912      2.00000
      3      -4.1919      2.00000
      4      -4.0539      2.00000
      5      -3.9804      2.00000
      6      -3.8031      2.00000
      7      -2.2904      2.00000
      8      -2.1352      2.00000
      9      -2.0036      2.00000
     10      -1.9065      2.00000
     11      -0.8318      2.00000
     12      -0.7173      2.00000
     13      -0.6220      2.00000
     14      -0.5209      2.00000
     15      -0.0601      2.00000
     16       2.1662      2.00000
     17       2.2151      2.00000
     18       2.2834      2.00000
     19       2.3281      2.00000
     20       2.9649      2.00000
     21       3.0238      2.00000
     22       3.0952      2.00000
     23       3.1654      2.00000
     24       3.2278      2.00000
     25       3.3595      2.00000
     26       4.1733      2.00000
     27       4.2704      2.00000
     28       4.3264      2.00000
     29       4.4181      2.00000
     30       4.5782      2.00000
     31       4.8802      2.00000
     32       4.9090      2.00000
     33       6.2259      0.00000
     34       7.1107      0.00000
     35       7.3894      0.00000
     36       7.4556      0.00000
     37       7.5346      0.00000
     38       7.6427      0.00000
     39       7.7431      0.00000
     40       7.8702      0.00000
     41       7.9358      0.00000
     42       7.9559      0.00000
     43       7.9973      0.00000
     44       9.0453      0.00000
     45       9.0971      0.00000
     46       9.1360      0.00000
     47       9.2356      0.00000
     48       9.2961      0.00000

 k-point    13 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.5209      2.00000
      2      -5.0338      2.00000
      3      -4.4737      2.00000
      4      -4.1486      2.00000
      5      -3.9708      2.00000
      6      -3.3499      2.00000
      7      -2.8959      2.00000
      8      -2.7242      2.00000
      9      -1.3760      2.00000
     10      -1.2206      2.00000
     11      -0.9709      2.00000
     12      -0.3390      2.00000
     13      -0.0040      2.00000
     14       0.6564      2.00000
     15       1.0570      2.00000
     16       1.5878      2.00000
     17       1.6474      2.00000
     18       1.6938      2.00000
     19       2.2656      2.00000
     20       2.4079      2.00000
     21       2.5393      2.00000
     22       2.6452      2.00000
     23       2.7349      2.00000
     24       3.0758      2.00000
     25       3.3067      2.00000
     26       3.4606      2.00000
     27       3.6213      2.00000
     28       3.7772      2.00000
     29       3.8176      2.00000
     30       4.3486      2.00000
     31       4.4092      2.00000
     32       4.9216      2.00000
     33       6.9401      0.00000
     34       7.4074      0.00000
     35       7.6887      0.00000
     36       7.8590      0.00000
     37       8.0090      0.00000
     38       8.2139      0.00000
     39       8.2926      0.00000
     40       8.4790      0.00000
     41       8.5807      0.00000
     42       9.0082      0.00000
     43       9.0982      0.00000
     44       9.2240      0.00000
     45       9.3416      0.00000
     46       9.4397      0.00000
     47       9.7844      0.00000
     48       9.9748      0.00000

 k-point    14 :       0.0000    0.5000    0.2500
  band No.  band energies     occupation 
      1      -5.5319      2.00000
      2      -4.9966      2.00000
      3      -4.4795      2.00000
      4      -4.1316      2.00000
      5      -4.0350      2.00000
      6      -3.3245      2.00000
      7      -2.8501      2.00000
      8      -2.8102      2.00000
      9      -1.3043      2.00000
     10      -1.2341      2.00000
     11      -1.0225      2.00000
     12      -0.1220      2.00000
     13      -0.0743      2.00000
     14       0.6714      2.00000
     15       0.9820      2.00000
     16       1.5892      2.00000
     17       1.6089      2.00000
     18       1.6865      2.00000
     19       2.3084      2.00000
     20       2.3767      2.00000
     21       2.4217      2.00000
     22       2.7216      2.00000
     23       2.7599      2.00000
     24       2.9619      2.00000
     25       3.3037      2.00000
     26       3.4423      2.00000
     27       3.6644      2.00000
     28       3.7182      2.00000
     29       3.8311      2.00000
     30       4.3569      2.00000
     31       4.4138      2.00000
     32       5.0005      2.00000
     33       6.9668      0.00000
     34       7.4879      0.00000
     35       7.6598      0.00000
     36       7.9208      0.00000
     37       8.0444      0.00000
     38       8.2495      0.00000
     39       8.4196      0.00000
     40       8.4685      0.00000
     41       8.5684      0.00000
     42       8.9730      0.00000
     43       9.0846      0.00000
     44       9.1723      0.00000
     45       9.2971      0.00000
     46       9.5309      0.00000
     47       9.8226      0.00000
     48       9.8732      0.00000

 k-point    15 :       0.2500    0.0000    0.5000
  band No.  band energies     occupation 
      1      -5.5234      2.00000
      2      -5.0080      2.00000
      3      -4.5137      2.00000
      4      -4.0802      2.00000
      5      -4.0226      2.00000
      6      -3.3701      2.00000
      7      -2.8839      2.00000
      8      -2.7584      2.00000
      9      -1.3678      2.00000
     10      -1.2160      2.00000
     11      -0.9010      2.00000
     12      -0.2271      2.00000
     13      -0.0714      2.00000
     14       0.7245      2.00000
     15       0.9804      2.00000
     16       1.5523      2.00000
     17       1.6260      2.00000
     18       1.6955      2.00000
     19       2.2182      2.00000
     20       2.3555      2.00000
     21       2.4416      2.00000
     22       2.6917      2.00000
     23       2.7614      2.00000
     24       2.9714      2.00000
     25       3.3376      2.00000
     26       3.4584      2.00000
     27       3.6833      2.00000
     28       3.7627      2.00000
     29       3.8504      2.00000
     30       4.3214      2.00000
     31       4.5060      2.00000
     32       4.9290      2.00000
     33       6.9506      0.00000
     34       7.4463      0.00000
     35       7.6493      0.00000
     36       7.9795      0.00000
     37       8.0273      0.00000
     38       8.2290      0.00000
     39       8.3832      0.00000
     40       8.4778      0.00000
     41       8.5580      0.00000
     42       9.0641      0.00000
     43       9.1313      0.00000
     44       9.2126      0.00000
     45       9.3266      0.00000
     46       9.4929      0.00000
     47       9.7871      0.00000
     48       9.8530      0.00000

 k-point    16 :       0.2500    0.2500   -0.2500
  band No.  band energies     occupation 
      1      -5.5220      2.00000
      2      -5.0114      2.00000
      3      -4.5051      2.00000
      4      -4.1448      2.00000
      5      -3.9422      2.00000
      6      -3.4148      2.00000
      7      -2.8919      2.00000
      8      -2.7273      2.00000
      9      -1.3700      2.00000
     10      -1.1752      2.00000
     11      -0.8986      2.00000
     12      -0.3469      2.00000
     13      -0.0053      2.00000
     14       0.7363      2.00000
     15       0.9924      2.00000
     16       1.5226      2.00000
     17       1.6010      2.00000
     18       1.7665      2.00000
     19       2.1465      2.00000
     20       2.3379      2.00000
     21       2.4772      2.00000
     22       2.6576      2.00000
     23       2.7730      2.00000
     24       2.9716      2.00000
     25       3.3437      2.00000
     26       3.4607      2.00000
     27       3.6826      2.00000
     28       3.8258      2.00000
     29       3.8704      2.00000
     30       4.3367      2.00000
     31       4.4939      2.00000
     32       4.9072      2.00000
     33       6.9416      0.00000
     34       7.4061      0.00000
     35       7.6905      0.00000
     36       7.8988      0.00000
     37       8.0497      0.00000
     38       8.2302      0.00000
     39       8.3569      0.00000
     40       8.4854      0.00000
     41       8.5965      0.00000
     42       9.0412      0.00000
     43       9.1163      0.00000
     44       9.2751      0.00000
     45       9.3983      0.00000
     46       9.4410      0.00000
     47       9.7139      0.00000
     48       9.9211      0.00000

 k-point    17 :       0.5000    0.2500    0.5000
  band No.  band energies     occupation 
      1      -5.5244      2.00000
      2      -5.0316      2.00000
      3      -4.4830      2.00000
      4      -4.1496      2.00000
      5      -3.9449      2.00000
      6      -3.3574      2.00000
      7      -2.8587      2.00000
      8      -2.7570      2.00000
      9      -1.3875      2.00000
     10      -1.2615      2.00000
     11      -0.9598      2.00000
     12      -0.3044      2.00000
     13      -0.0663      2.00000
     14       0.6714      2.00000
     15       1.0758      2.00000
     16       1.6081      2.00000
     17       1.6840      2.00000
     18       1.7255      2.00000
     19       2.2939      2.00000
     20       2.4181      2.00000
     21       2.5156      2.00000
     22       2.6440      2.00000
     23       2.7220      2.00000
     24       3.0635      2.00000
     25       3.3126      2.00000
     26       3.4337      2.00000
     27       3.6500      2.00000
     28       3.7643      2.00000
     29       3.7813      2.00000
     30       4.3521      2.00000
     31       4.4081      2.00000
     32       4.8868      2.00000
     33       6.9188      0.00000
     34       7.3508      0.00000
     35       7.6858      0.00000
     36       7.8653      0.00000
     37       8.0195      0.00000
     38       8.1988      0.00000
     39       8.3549      0.00000
     40       8.4248      0.00000
     41       8.6277      0.00000
     42       9.0056      0.00000
     43       9.1250      0.00000
     44       9.2241      0.00000
     45       9.3250      0.00000
     46       9.4576      0.00000
     47       9.8137      0.00000
     48       9.9771      0.00000

 k-point    18 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.5256      2.00000
      2      -5.0032      2.00000
      3      -4.5015      2.00000
      4      -4.1455      2.00000
      5      -3.9653      2.00000
      6      -3.3970      2.00000
      7      -2.8673      2.00000
      8      -2.7544      2.00000
      9      -1.3542      2.00000
     10      -1.1759      2.00000
     11      -0.9300      2.00000
     12      -0.3327      2.00000
     13      -0.0067      2.00000
     14       0.7235      2.00000
     15       1.0016      2.00000
     16       1.5474      2.00000
     17       1.6098      2.00000
     18       1.7416      2.00000
     19       2.1799      2.00000
     20       2.3167      2.00000
     21       2.4841      2.00000
     22       2.6666      2.00000
     23       2.7627      2.00000
     24       2.9768      2.00000
     25       3.3030      2.00000
     26       3.4729      2.00000
     27       3.6941      2.00000
     28       3.7978      2.00000
     29       3.8730      2.00000
     30       4.3488      2.00000
     31       4.5039      2.00000
     32       4.8976      2.00000
     33       6.9531      0.00000
     34       7.4224      0.00000
     35       7.6634      0.00000
     36       7.9236      0.00000
     37       8.0456      0.00000
     38       8.2306      0.00000
     39       8.3158      0.00000
     40       8.4483      0.00000
     41       8.6690      0.00000
     42       8.9802      0.00000
     43       9.1395      0.00000
     44       9.2614      0.00000
     45       9.3465      0.00000
     46       9.4651      0.00000
     47       9.7438      0.00000
     48       9.9400      0.00000

 k-point    19 :       0.2500   -0.2500   -0.2500
  band No.  band energies     occupation 
      1      -5.5259      2.00000
      2      -5.0254      2.00000
      3      -4.5081      2.00000
      4      -4.0950      2.00000
      5      -3.9399      2.00000
      6      -3.4388      2.00000
      7      -2.8628      2.00000
      8      -2.7226      2.00000
      9      -1.3689      2.00000
     10      -1.2862      2.00000
     11      -0.8683      2.00000
     12      -0.3298      2.00000
     13      -0.1488      2.00000
     14       0.7530      2.00000
     15       1.0559      2.00000
     16       1.5568      2.00000
     17       1.6958      2.00000
     18       1.8118      2.00000
     19       2.2355      2.00000
     20       2.3285      2.00000
     21       2.5065      2.00000
     22       2.6670      2.00000
     23       2.7375      2.00000
     24       3.0192      2.00000
     25       3.3505      2.00000
     26       3.3955      2.00000
     27       3.6609      2.00000
     28       3.7408      2.00000
     29       3.9546      2.00000
     30       4.2449      2.00000
     31       4.4794      2.00000
     32       4.8358      2.00000
     33       6.8859      0.00000
     34       7.3160      0.00000
     35       7.6958      0.00000
     36       7.9260      0.00000
     37       8.0842      0.00000
     38       8.2019      0.00000
     39       8.3419      0.00000
     40       8.4389      0.00000
     41       8.5957      0.00000
     42       9.0364      0.00000
     43       9.1652      0.00000
     44       9.2952      0.00000
     45       9.3567      0.00000
     46       9.4907      0.00000
     47       9.7917      0.00000
     48       9.9448      0.00000

 k-point    20 :       0.5000    0.5000    0.2500
  band No.  band energies     occupation 
      1      -5.5240      2.00000
      2      -5.0294      2.00000
      3      -4.4904      2.00000
      4      -4.1457      2.00000
      5      -3.9433      2.00000
      6      -3.3569      2.00000
      7      -2.8885      2.00000
      8      -2.7327      2.00000
      9      -1.3787      2.00000
     10      -1.2049      2.00000
     11      -1.0017      2.00000
     12      -0.3656      2.00000
     13      -0.0194      2.00000
     14       0.6585      2.00000
     15       1.0826      2.00000
     16       1.5787      2.00000
     17       1.6765      2.00000
     18       1.7672      2.00000
     19       2.2644      2.00000
     20       2.4186      2.00000
     21       2.5191      2.00000
     22       2.6295      2.00000
     23       2.7206      2.00000
     24       3.0723      2.00000
     25       3.2828      2.00000
     26       3.4812      2.00000
     27       3.6300      2.00000
     28       3.7693      2.00000
     29       3.8440      2.00000
     30       4.3541      2.00000
     31       4.3819      2.00000
     32       4.9003      2.00000
     33       6.9257      0.00000
     34       7.3846      0.00000
     35       7.6219      0.00000
     36       7.8638      0.00000
     37       8.0271      0.00000
     38       8.1663      0.00000
     39       8.2797      0.00000
     40       8.4975      0.00000
     41       8.5929      0.00000
     42       9.0062      0.00000
     43       9.1333      0.00000
     44       9.2190      0.00000
     45       9.3685      0.00000
     46       9.4567      0.00000
     47       9.7835      0.00000
     48       9.9980      0.00000

 k-point    21 :       0.0000    0.2500    0.5000
  band No.  band energies     occupation 
      1      -5.5281      2.00000
      2      -5.0079      2.00000
      3      -4.4721      2.00000
      4      -4.1296      2.00000
      5      -4.0333      2.00000
      6      -3.3250      2.00000
      7      -2.8533      2.00000
      8      -2.8148      2.00000
      9      -1.2909      2.00000
     10      -1.2264      2.00000
     11      -1.0316      2.00000
     12      -0.1331      2.00000
     13      -0.0775      2.00000
     14       0.6996      2.00000
     15       0.9662      2.00000
     16       1.5607      2.00000
     17       1.6048      2.00000
     18       1.7127      2.00000
     19       2.3274      2.00000
     20       2.3805      2.00000
     21       2.4056      2.00000
     22       2.7202      2.00000
     23       2.7323      2.00000
     24       2.9500      2.00000
     25       3.3178      2.00000
     26       3.4756      2.00000
     27       3.6624      2.00000
     28       3.7192      2.00000
     29       3.7942      2.00000
     30       4.3941      2.00000
     31       4.4217      2.00000
     32       4.9854      2.00000
     33       6.9726      0.00000
     34       7.4520      0.00000
     35       7.7253      0.00000
     36       7.9677      0.00000
     37       7.9960      0.00000
     38       8.2607      0.00000
     39       8.4008      0.00000
     40       8.4427      0.00000
     41       8.5408      0.00000
     42       9.0211      0.00000
     43       9.0607      0.00000
     44       9.1786      0.00000
     45       9.2868      0.00000
     46       9.5390      0.00000
     47       9.8086      0.00000
     48       9.8671      0.00000

 k-point    22 :      -0.2500    0.2500   -0.2500
  band No.  band energies     occupation 
      1      -5.5263      2.00000
      2      -5.0013      2.00000
      3      -4.5100      2.00000
      4      -4.1487      2.00000
      5      -3.9413      2.00000
      6      -3.4031      2.00000
      7      -2.9030      2.00000
      8      -2.7241      2.00000
      9      -1.3603      2.00000
     10      -1.2210      2.00000
     11      -0.8821      2.00000
     12      -0.3066      2.00000
     13      -0.0408      2.00000
     14       0.7398      2.00000
     15       0.9974      2.00000
     16       1.5626      2.00000
     17       1.6050      2.00000
     18       1.7470      2.00000
     19       2.1948      2.00000
     20       2.3089      2.00000
     21       2.4576      2.00000
     22       2.6765      2.00000
     23       2.7624      2.00000
     24       2.9770      2.00000
     25       3.3153      2.00000
     26       3.4528      2.00000
     27       3.6935      2.00000
     28       3.8305      2.00000
     29       3.8818      2.00000
     30       4.2842      2.00000
     31       4.4955      2.00000
     32       4.9037      2.00000
     33       6.9188      0.00000
     34       7.4430      0.00000
     35       7.6592      0.00000
     36       7.9093      0.00000
     37       8.0611      0.00000
     38       8.2513      0.00000
     39       8.3812      0.00000
     40       8.4928      0.00000
     41       8.6115      0.00000
     42       9.0453      0.00000
     43       9.1191      0.00000
     44       9.2403      0.00000
     45       9.3399      0.00000
     46       9.5247      0.00000
     47       9.7276      0.00000
     48       9.9325      0.00000

 k-point    23 :       0.2500    0.5000    0.5000
  band No.  band energies     occupation 
      1      -5.5292      2.00000
      2      -5.0210      2.00000
      3      -4.5156      2.00000
      4      -4.0902      2.00000
      5      -3.9426      2.00000
      6      -3.4136      2.00000
      7      -2.8817      2.00000
      8      -2.7102      2.00000
      9      -1.3958      2.00000
     10      -1.2965      2.00000
     11      -0.8672      2.00000
     12      -0.3317      2.00000
     13      -0.1532      2.00000
     14       0.7286      2.00000
     15       1.0799      2.00000
     16       1.5960      2.00000
     17       1.7205      2.00000
     18       1.7678      2.00000
     19       2.2994      2.00000
     20       2.3608      2.00000
     21       2.4936      2.00000
     22       2.6675      2.00000
     23       2.7048      2.00000
     24       3.0713      2.00000
     25       3.3463      2.00000
     26       3.3887      2.00000
     27       3.6400      2.00000
     28       3.7145      2.00000
     29       3.8961      2.00000
     30       4.2710      2.00000
     31       4.4807      2.00000
     32       4.8315      2.00000
     33       6.8703      0.00000
     34       7.3445      0.00000
     35       7.6443      0.00000
     36       7.9055      0.00000
     37       8.0540      0.00000
     38       8.1960      0.00000
     39       8.3397      0.00000
     40       8.4698      0.00000
     41       8.5605      0.00000
     42       9.0538      0.00000
     43       9.2044      0.00000
     44       9.2679      0.00000
     45       9.3399      0.00000
     46       9.4751      0.00000
     47       9.8230      0.00000
     48       9.9582      0.00000

 k-point    24 :       0.5000    0.0000    0.2500
  band No.  band energies     occupation 
      1      -5.5220      2.00000
      2      -5.0308      2.00000
      3      -4.4912      2.00000
      4      -4.0837      2.00000
      5      -4.0217      2.00000
      6      -3.3462      2.00000
      7      -2.8578      2.00000
      8      -2.7669      2.00000
      9      -1.3636      2.00000
     10      -1.2338      2.00000
     11      -1.0033      2.00000
     12      -0.2523      2.00000
     13      -0.0601      2.00000
     14       0.6649      2.00000
     15       1.0412      2.00000
     16       1.5625      2.00000
     17       1.6585      2.00000
     18       1.7772      2.00000
     19       2.2765      2.00000
     20       2.3759      2.00000
     21       2.5230      2.00000
     22       2.6620      2.00000
     23       2.7295      2.00000
     24       3.0274      2.00000
     25       3.2769      2.00000
     26       3.4735      2.00000
     27       3.6758      2.00000
     28       3.7561      2.00000
     29       3.8205      2.00000
     30       4.3445      2.00000
     31       4.3883      2.00000
     32       4.9236      2.00000
     33       6.9407      0.00000
     34       7.4238      0.00000
     35       7.6889      0.00000
     36       7.8768      0.00000
     37       7.9888      0.00000
     38       8.1893      0.00000
     39       8.3336      0.00000
     40       8.4662      0.00000
     41       8.5881      0.00000
     42       9.0261      0.00000
     43       9.0847      0.00000
     44       9.1884      0.00000
     45       9.3477      0.00000
     46       9.4882      0.00000
     47       9.8325      0.00000
     48       9.9419      0.00000

 k-point    25 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7157      2.00000
      2      -4.7762      2.00000
      3      -4.6490      2.00000
      4      -3.8097      2.00000
      5      -3.6928      2.00000
      6      -3.3960      2.00000
      7      -3.3300      2.00000
      8      -2.5435      2.00000
      9      -1.5975      2.00000
     10      -1.1625      2.00000
     11      -1.0247      2.00000
     12      -0.4741      2.00000
     13      -0.1339      2.00000
     14       0.3484      2.00000
     15       0.4401      2.00000
     16       1.4090      2.00000
     17       2.1146      2.00000
     18       2.1638      2.00000
     19       2.2940      2.00000
     20       2.4403      2.00000
     21       2.8069      2.00000
     22       2.8748      2.00000
     23       2.9967      2.00000
     24       3.2170      2.00000
     25       3.4899      2.00000
     26       3.5283      2.00000
     27       3.7289      2.00000
     28       3.8318      2.00000
     29       3.9935      2.00000
     30       4.1325      2.00000
     31       4.2537      2.00000
     32       5.3695      2.00000
     33       6.8055      0.00000
     34       7.3757      0.00000
     35       7.6233      0.00000
     36       7.7364      0.00000
     37       7.8803      0.00000
     38       8.1848      0.00000
     39       8.2294      0.00000
     40       8.5012      0.00000
     41       8.5710      0.00000
     42       8.6127      0.00000
     43       8.6967      0.00000
     44       8.7380      0.00000
     45       8.8835      0.00000
     46       8.9737      0.00000
     47       9.2021      0.00000
     48       9.2463      0.00000

 k-point    26 :       0.0000   -0.2500    0.2500
  band No.  band energies     occupation 
      1      -5.7131      2.00000
      2      -4.7982      2.00000
      3      -4.6087      2.00000
      4      -3.8240      2.00000
      5      -3.6852      2.00000
      6      -3.4279      2.00000
      7      -3.3657      2.00000
      8      -2.5109      2.00000
      9      -1.6310      2.00000
     10      -1.0983      2.00000
     11      -1.0159      2.00000
     12      -0.2721      2.00000
     13      -0.2223      2.00000
     14       0.2912      2.00000
     15       0.4368      2.00000
     16       1.3616      2.00000
     17       2.0698      2.00000
     18       2.1335      2.00000
     19       2.2899      2.00000
     20       2.3918      2.00000
     21       2.7849      2.00000
     22       2.8506      2.00000
     23       2.9641      2.00000
     24       3.2509      2.00000
     25       3.5126      2.00000
     26       3.5625      2.00000
     27       3.7618      2.00000
     28       3.8138      2.00000
     29       3.9678      2.00000
     30       4.1055      2.00000
     31       4.2909      2.00000
     32       5.4629      2.00000
     33       6.8701      0.00000
     34       7.5015      0.00000
     35       7.5551      0.00000
     36       7.7661      0.00000
     37       7.9059      0.00000
     38       8.1848      0.00000
     39       8.2047      0.00000
     40       8.4672      0.00000
     41       8.5072      0.00000
     42       8.7038      0.00000
     43       8.7411      0.00000
     44       8.7593      0.00000
     45       8.8430      0.00000
     46       8.9993      0.00000
     47       9.2375      0.00000
     48       9.3120      0.00000

 k-point    27 :       0.2500    0.0000   -0.2500
  band No.  band energies     occupation 
      1      -5.7140      2.00000
      2      -4.7719      2.00000
      3      -4.6678      2.00000
      4      -3.7556      2.00000
      5      -3.6994      2.00000
      6      -3.4245      2.00000
      7      -3.3391      2.00000
      8      -2.5472      2.00000
      9      -1.5846      2.00000
     10      -1.1870      2.00000
     11      -1.0275      2.00000
     12      -0.3846      2.00000
     13      -0.1916      2.00000
     14       0.3372      2.00000
     15       0.4465      2.00000
     16       1.3828      2.00000
     17       2.1419      2.00000
     18       2.1746      2.00000
     19       2.3100      2.00000
     20       2.3699      2.00000
     21       2.8298      2.00000
     22       2.8856      2.00000
     23       2.9981      2.00000
     24       3.2324      2.00000
     25       3.4804      2.00000
     26       3.5190      2.00000
     27       3.7515      2.00000
     28       3.8717      2.00000
     29       3.9790      2.00000
     30       4.0715      2.00000
     31       4.2554      2.00000
     32       5.3848      2.00000
     33       6.8180      0.00000
     34       7.4554      0.00000
     35       7.5599      0.00000
     36       7.7738      0.00000
     37       7.8404      0.00000
     38       8.1648      0.00000
     39       8.2218      0.00000
     40       8.4876      0.00000
     41       8.5538      0.00000
     42       8.6299      0.00000
     43       8.7192      0.00000
     44       8.7828      0.00000
     45       8.8694      0.00000
     46       8.9535      0.00000
     47       9.2037      0.00000
     48       9.2440      0.00000

 k-point    28 :       0.2500    0.2500    0.5000
  band No.  band energies     occupation 
      1      -5.7160      2.00000
      2      -4.7601      2.00000
      3      -4.6786      2.00000
      4      -3.8206      2.00000
      5      -3.6331      2.00000
      6      -3.3996      2.00000
      7      -3.3334      2.00000
      8      -2.5829      2.00000
      9      -1.5666      2.00000
     10      -1.1698      2.00000
     11      -1.0487      2.00000
     12      -0.5000      2.00000
     13      -0.1220      2.00000
     14       0.3402      2.00000
     15       0.4565      2.00000
     16       1.4063      2.00000
     17       2.1364      2.00000
     18       2.2370      2.00000
     19       2.2697      2.00000
     20       2.3983      2.00000
     21       2.8085      2.00000
     22       2.9297      2.00000
     23       3.0139      2.00000
     24       3.2070      2.00000
     25       3.4734      2.00000
     26       3.4998      2.00000
     27       3.7493      2.00000
     28       3.8682      2.00000
     29       3.9272      2.00000
     30       4.1505      2.00000
     31       4.2321      2.00000
     32       5.3600      2.00000
     33       6.7851      0.00000
     34       7.3736      0.00000
     35       7.6137      0.00000
     36       7.7646      0.00000
     37       7.7951      0.00000
     38       8.1746      0.00000
     39       8.2499      0.00000
     40       8.4978      0.00000
     41       8.5210      0.00000
     42       8.6587      0.00000
     43       8.7104      0.00000
     44       8.7516      0.00000
     45       8.8987      0.00000
     46       8.9885      0.00000
     47       9.1935      0.00000
     48       9.2308      0.00000

 k-point    29 :      -0.2500    0.5000   -0.2500
  band No.  band energies     occupation 
      1      -5.7169      2.00000
      2      -4.7524      2.00000
      3      -4.6856      2.00000
      4      -3.8189      2.00000
      5      -3.6136      2.00000
      6      -3.4157      2.00000
      7      -3.3463      2.00000
      8      -2.5748      2.00000
      9      -1.5487      2.00000
     10      -1.1830      2.00000
     11      -1.0806      2.00000
     12      -0.4204      2.00000
     13      -0.1932      2.00000
     14       0.3530      2.00000
     15       0.4592      2.00000
     16       1.4097      2.00000
     17       2.1357      2.00000
     18       2.2165      2.00000
     19       2.3090      2.00000
     20       2.3925      2.00000
     21       2.8202      2.00000
     22       2.9105      2.00000
     23       3.0272      2.00000
     24       3.1867      2.00000
     25       3.4570      2.00000
     26       3.5121      2.00000
     27       3.7545      2.00000
     28       3.8841      2.00000
     29       4.0024      2.00000
     30       4.1045      2.00000
     31       4.1866      2.00000
     32       5.3458      2.00000
     33       6.7764      0.00000
     34       7.3961      0.00000
     35       7.6172      0.00000
     36       7.7657      0.00000
     37       7.7933      0.00000
     38       8.1412      0.00000
     39       8.2649      0.00000
     40       8.4834      0.00000
     41       8.5652      0.00000
     42       8.6213      0.00000
     43       8.7186      0.00000
     44       8.7950      0.00000
     45       8.8481      0.00000
     46       8.9638      0.00000
     47       9.2024      0.00000
     48       9.3064      0.00000

 k-point    30 :       0.5000   -0.2500   -0.2500
  band No.  band energies     occupation 
      1      -5.7150      2.00000
      2      -4.8102      2.00000
      3      -4.6533      2.00000
      4      -3.7494      2.00000
      5      -3.6054      2.00000
      6      -3.4777      2.00000
      7      -3.2811      2.00000
      8      -2.6275      2.00000
      9      -1.5018      2.00000
     10      -1.2200      2.00000
     11      -1.1177      2.00000
     12      -0.4538      2.00000
     13      -0.2558      2.00000
     14       0.3842      2.00000
     15       0.4912      2.00000
     16       1.4101      2.00000
     17       2.1629      2.00000
     18       2.2256      2.00000
     19       2.3661      2.00000
     20       2.4282      2.00000
     21       2.8131      2.00000
     22       2.9860      2.00000
     23       3.1182      2.00000
     24       3.1543      2.00000
     25       3.4511      2.00000
     26       3.4570      2.00000
     27       3.8497      2.00000
     28       3.9035      2.00000
     29       3.9749      2.00000
     30       4.0468      2.00000
     31       4.0782      2.00000
     32       5.2736      2.00000
     33       6.7181      0.00000
     34       7.4101      0.00000
     35       7.5657      0.00000
     36       7.7207      0.00000
     37       7.8210      0.00000
     38       8.1139      0.00000
     39       8.2751      0.00000
     40       8.5086      0.00000
     41       8.5587      0.00000
     42       8.6323      0.00000
     43       8.7100      0.00000
     44       8.7551      0.00000
     45       8.8672      0.00000
     46       8.9451      0.00000
     47       9.2043      0.00000
     48       9.2349      0.00000

 k-point    31 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.2373      2.00000
      2      -5.1414      2.00000
      3      -4.3937      2.00000
      4      -4.3025      2.00000
      5      -4.1537      2.00000
      6      -4.0310      2.00000
      7      -2.2464      2.00000
      8      -2.0821      2.00000
      9      -1.8627      2.00000
     10      -1.7631      2.00000
     11      -0.0512      2.00000
     12      -0.0050      2.00000
     13       0.3239      2.00000
     14       0.3722      2.00000
     15       1.6899      2.00000
     16       1.7555      2.00000
     17       1.7878      2.00000
     18       1.8329      2.00000
     19       1.8821      2.00000
     20       1.9353      2.00000
     21       2.0056      2.00000
     22       2.0776      2.00000
     23       2.1387      2.00000
     24       2.1637      2.00000
     25       3.7307      2.00000
     26       3.7387      2.00000
     27       3.8075      2.00000
     28       3.8321      2.00000
     29       4.2014      2.00000
     30       4.3238      2.00000
     31       4.3888      2.00000
     32       4.5068      2.00000
     33       6.6971      0.00000
     34       6.7629      0.00000
     35       7.9015      0.00000
     36       7.9483      0.00000
     37       8.0269      0.00000
     38       8.1029      0.00000
     39       8.6532      0.00000
     40       8.7068      0.00000
     41       9.6380      0.00000
     42       9.7390      0.00000
     43       9.8416      0.00000
     44       9.9121      0.00000
     45      10.1607      0.00000
     46      10.2401      0.00000
     47      10.3958      0.00000
     48      10.4265      0.00000

 k-point    32 :       0.0000    0.5000    0.5000
  band No.  band energies     occupation 
      1      -5.2846      2.00000
      2      -5.0972      2.00000
      3      -4.3683      2.00000
      4      -4.2195      2.00000
      5      -4.1888      2.00000
      6      -4.1049      2.00000
      7      -2.1091      2.00000
      8      -2.0856      2.00000
      9      -1.9480      2.00000
     10      -1.8621      2.00000
     11      -0.0222      2.00000
     12       0.1851      2.00000
     13       0.2122      2.00000
     14       0.2781      2.00000
     15       1.7711      2.00000
     16       1.7904      2.00000
     17       1.8121      2.00000
     18       1.8506      2.00000
     19       1.8977      2.00000
     20       1.9694      2.00000
     21       1.9783      2.00000
     22       2.0276      2.00000
     23       2.1630      2.00000
     24       2.1843      2.00000
     25       3.5975      2.00000
     26       3.6569      2.00000
     27       3.7522      2.00000
     28       3.9052      2.00000
     29       4.2164      2.00000
     30       4.2662      2.00000
     31       4.3655      2.00000
     32       4.5685      2.00000
     33       6.6890      0.00000
     34       6.7401      0.00000
     35       7.8982      0.00000
     36       7.9440      0.00000
     37       7.9972      0.00000
     38       8.1891      0.00000
     39       8.6843      0.00000
     40       8.8187      0.00000
     41       9.7235      0.00000
     42       9.7743      0.00000
     43       9.8733      0.00000
     44       9.9054      0.00000
     45      10.1030      0.00000
     46      10.2833      0.00000
     47      10.3451      0.00000
     48      10.3843      0.00000

 k-point    33 :       0.5000    0.0000    0.5000
  band No.  band energies     occupation 
      1      -5.2341      2.00000
      2      -5.1503      2.00000
      3      -4.3935      2.00000
      4      -4.2651      2.00000
      5      -4.1677      2.00000
      6      -4.0484      2.00000
      7      -2.2056      2.00000
      8      -2.0389      2.00000
      9      -1.9215      2.00000
     10      -1.8273      2.00000
     11      -0.0035      2.00000
     12       0.1008      2.00000
     13       0.2697      2.00000
     14       0.3035      2.00000
     15       1.7372      2.00000
     16       1.7717      2.00000
     17       1.7884      2.00000
     18       1.8639      2.00000
     19       1.8935      2.00000
     20       1.9340      2.00000
     21       1.9601      2.00000
     22       2.0197      2.00000
     23       2.1591      2.00000
     24       2.1976      2.00000
     25       3.6905      2.00000
     26       3.6970      2.00000
     27       3.7725      2.00000
     28       3.8452      2.00000
     29       4.2409      2.00000
     30       4.3284      2.00000
     31       4.3657      2.00000
     32       4.5006      2.00000
     33       6.7040      0.00000
     34       6.7441      0.00000
     35       7.9283      0.00000
     36       7.9771      0.00000
     37       8.0183      0.00000
     38       8.0942      0.00000
     39       8.7060      0.00000
     40       8.7308      0.00000
     41       9.6974      0.00000
     42       9.7571      0.00000
     43       9.8032      0.00000
     44       9.9574      0.00000
     45      10.1645      0.00000
     46      10.2630      0.00000
     47      10.3599      0.00000
     48      10.4310      0.00000

 k-point    34 :      -0.2500    0.5000    0.2500
  band No.  band energies     occupation 
      1      -5.1129      2.00000
      2      -4.9815      2.00000
      3      -4.8716      2.00000
      4      -4.7674      2.00000
      5      -3.3658      2.00000
      6      -3.1972      2.00000
      7      -3.1412      2.00000
      8      -2.9739      2.00000
      9      -1.0624      2.00000
     10      -0.9590      2.00000
     11      -0.8917      2.00000
     12      -0.7650      2.00000
     13       1.1117      2.00000
     14       1.2623      2.00000
     15       1.3681      2.00000
     16       1.3864      2.00000
     17       1.4586      2.00000
     18       1.5099      2.00000
     19       1.5814      2.00000
     20       1.6238      2.00000
     21       2.8064      2.00000
     22       2.8358      2.00000
     23       2.9071      2.00000
     24       3.0279      2.00000
     25       3.0677      2.00000
     26       3.0879      2.00000
     27       3.1684      2.00000
     28       3.2479      2.00000
     29       4.0974      2.00000
     30       4.2048      2.00000
     31       4.3045      2.00000
     32       4.3891      2.00000
     33       7.8853      0.00000
     34       7.9205      0.00000
     35       7.9767      0.00000
     36       8.0739      0.00000
     37       8.3680      0.00000
     38       8.4342      0.00000
     39       8.5292      0.00000
     40       8.5494      0.00000
     41       9.3014      0.00000
     42       9.3122      0.00000
     43       9.3845      0.00000
     44       9.4215      0.00000
     45       9.6628      0.00000
     46       9.8002      0.00000
     47       9.8526      0.00000
     48       9.9430      0.00000

 k-point    35 :       0.2500   -0.2500    0.5000
  band No.  band energies     occupation 
      1      -5.1145      2.00000
      2      -4.9747      2.00000
      3      -4.8784      2.00000
      4      -4.7690      2.00000
      5      -3.3313      2.00000
      6      -3.1831      2.00000
      7      -3.1258      2.00000
      8      -3.0407      2.00000
      9      -1.0799      2.00000
     10      -0.9939      2.00000
     11      -0.8596      2.00000
     12      -0.7385      2.00000
     13       1.1160      2.00000
     14       1.2867      2.00000
     15       1.3617      2.00000
     16       1.3916      2.00000
     17       1.4699      2.00000
     18       1.4982      2.00000
     19       1.5645      2.00000
     20       1.6233      2.00000
     21       2.8285      2.00000
     22       2.8820      2.00000
     23       2.9024      2.00000
     24       2.9928      2.00000
     25       3.0646      2.00000
     26       3.1006      2.00000
     27       3.1757      2.00000
     28       3.1968      2.00000
     29       4.0726      2.00000
     30       4.1729      2.00000
     31       4.2887      2.00000
     32       4.4356      2.00000
     33       7.8938      0.00000
     34       7.9142      0.00000
     35       8.0177      0.00000
     36       8.0726      0.00000
     37       8.3225      0.00000
     38       8.4499      0.00000
     39       8.5331      0.00000
     40       8.5702      0.00000
     41       9.2570      0.00000
     42       9.3518      0.00000
     43       9.4122      0.00000
     44       9.4769      0.00000
     45       9.6683      0.00000
     46       9.7207      0.00000
     47       9.8462      0.00000
     48       9.9374      0.00000

 k-point    36 :       0.5000    0.2500   -0.2500
  band No.  band energies     occupation 
      1      -5.0901      2.00000
      2      -4.9810      2.00000
      3      -4.8992      2.00000
      4      -4.7691      2.00000
      5      -3.3751      2.00000
      6      -3.2093      2.00000
      7      -3.1020      2.00000
      8      -2.9809      2.00000
      9      -1.0847      2.00000
     10      -0.9778      2.00000
     11      -0.8608      2.00000
     12      -0.7461      2.00000
     13       1.1545      2.00000
     14       1.2420      2.00000
     15       1.3375      2.00000
     16       1.3886      2.00000
     17       1.4505      2.00000
     18       1.5164      2.00000
     19       1.5428      2.00000
     20       1.6197      2.00000
     21       2.7708      2.00000
     22       2.8096      2.00000
     23       2.9278      2.00000
     24       2.9950      2.00000
     25       3.0864      2.00000
     26       3.1262      2.00000
     27       3.1903      2.00000
     28       3.3021      2.00000
     29       4.0805      2.00000
     30       4.2190      2.00000
     31       4.2956      2.00000
     32       4.3925      2.00000
     33       7.8190      0.00000
     34       7.9133      0.00000
     35       8.0251      0.00000
     36       8.1041      0.00000
     37       8.4055      0.00000
     38       8.4486      0.00000
     39       8.4856      0.00000
     40       8.5505      0.00000
     41       9.2352      0.00000
     42       9.2742      0.00000
     43       9.3843      0.00000
     44       9.4533      0.00000
     45       9.7358      0.00000
     46       9.8054      0.00000
     47       9.8723      0.00000
     48       9.9369      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
 
 pseudopotential strength for first ion, spin component:            1
 18.441  25.729  -0.002  -0.001   0.000  -0.003  -0.001   0.001
 25.729  35.901  -0.003  -0.001   0.001  -0.004  -0.002   0.001
 -0.002  -0.003   4.182   0.001  -0.000   7.793   0.001  -0.001
 -0.001  -0.001   0.001   4.182  -0.001   0.001   7.793  -0.002
  0.000   0.001  -0.000  -0.001   4.182  -0.001  -0.002   7.793
 -0.003  -0.004   7.793   0.001  -0.001  14.533   0.002  -0.001
 -0.001  -0.002   0.001   7.793  -0.002   0.002  14.533  -0.003
  0.001   0.001  -0.001  -0.002   7.793  -0.001  -0.003  14.533
 total augmentation occupancy for first ion, spin component:            1
  5.593  -2.098  -0.357  -0.206   0.151   0.120   0.070  -0.052
 -2.098   0.905   0.178   0.101  -0.064  -0.057  -0.033   0.023
 -0.357   0.178   2.906   0.162  -0.127  -0.649  -0.045   0.036
 -0.206   0.101   0.162   2.960  -0.264  -0.045  -0.667   0.077
  0.151  -0.064  -0.127  -0.264   2.897   0.036   0.077  -0.646
  0.120  -0.057  -0.649  -0.045   0.036   0.154   0.013  -0.011
  0.070  -0.033  -0.045  -0.667   0.077   0.013   0.159  -0.022
 -0.052   0.023   0.036   0.077  -0.646  -0.011  -0.022   0.152


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


    CHARGE:  cpu time      0.2766: real time      0.2767
    FORLOC:  cpu time      0.0048: real time      0.0048
    FORNL :  cpu time      0.9474: real time      0.9478
    STRESS:  cpu time      2.0417: real time      2.0420
    FORCOR:  cpu time      0.0235: real time      0.0235
    FORHAR:  cpu time      0.0040: real time      0.0040
    MIXING:  cpu time      0.0391: real time      0.0391
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    26.34258    26.34258    26.34258
  Ewald    -606.71637  -604.31021  -601.33210    -1.94102   -15.30940    -3.28853
  Hartree    40.47074    41.10436    41.51789    -0.31214    -1.65043    -0.12933
  E(xc)    -202.07874  -202.09344  -202.12627     0.01333     0.13158     0.04279
  Local    -234.97194  -237.99806  -241.27291     2.15372    15.97272     3.04187
  n-local   620.48410   620.86458   621.55010    -0.34775    -3.16346    -0.90126
  augment   -93.30152   -93.32704   -93.36831     0.01635     0.14008     0.03849
  Kinetic   450.80397   450.76585   450.65691     0.22054     1.90139     0.34381
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       1.03283     1.34864     1.96789    -0.19698    -1.97752    -0.85215
  in kB       5.05828     6.60497     9.63773    -0.96472    -9.68489    -4.17341
  external pressure =        7.10 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      3.76 kB
  total pressure  =     10.86 kB
  Total+kin.    10.277      10.674      11.639       0.867      -9.966      -2.920

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      550.00
  volume of cell :      327.14
      direct lattice vectors                 reciprocal lattice vectors
     0.000000000  5.468925913  5.468925913    -0.091425631  0.091425631  0.091425631
     5.468925913  0.000000000  5.468925913     0.091425631 -0.091425631  0.091425631
     5.468925913  5.468925913  0.000000000     0.091425631  0.091425631 -0.091425631

  length of vectors
     7.734229197  7.734229197  7.734229197     0.158353837  0.158353837  0.158353837


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.246E+01 -.915E+01 -.353E+01   -.175E+01 0.812E+01 0.281E+01   -.156E+01 0.273E+01 0.169E+01   0.172E-03 -.920E-03 0.197E-03
   -.640E+01 -.291E+01 0.103E+02   0.566E+01 0.284E+01 -.936E+01   0.214E+01 0.134E+01 -.252E+01   0.516E-03 0.417E-03 0.762E-03
   -.494E+01 0.123E+01 -.196E+01   0.437E+01 -.114E+01 0.165E+01   0.197E+01 -.357E+00 0.394E+00   0.707E-04 -.578E-03 0.548E-03
   0.145E+01 -.647E-01 0.310E+01   -.104E+01 0.179E+00 -.255E+01   -.148E+01 -.428E+00 -.110E+01   0.286E-04 0.426E-03 -.759E-03
   0.749E+01 0.349E-01 -.186E+01   -.687E+01 0.264E+00 0.177E+01   -.772E+00 -.216E+00 0.295E+00   0.802E-03 0.717E-04 0.972E-03
   0.675E+00 0.387E+01 -.454E+01   -.110E+01 -.344E+01 0.376E+01   0.187E+00 -.950E+00 0.154E+01   -.669E-03 -.604E-03 -.149E-04
   -.744E+01 -.757E+00 -.101E+01   0.668E+01 0.452E+00 0.115E+01   0.275E+01 0.459E+00 -.158E+00   -.741E-03 -.274E-03 -.948E-03
   0.896E+00 0.631E+01 -.173E+01   -.340E+00 -.598E+01 0.181E+01   -.155E+00 -.161E+01 0.360E+00   0.148E-03 0.110E-02 0.141E-03
   0.604E+01 -.571E+01 0.474E+01   -.544E+01 0.478E+01 -.417E+01   -.209E+01 0.152E+01 -.137E+01   -.434E-04 0.493E-03 -.951E-04
   -.720E+01 0.309E+01 0.724E+01   0.632E+01 -.266E+01 -.617E+01   0.251E+01 -.150E+01 -.195E+01   -.647E-03 -.811E-03 -.235E-03
   -.202E+01 0.291E+01 -.530E+01   0.191E+01 -.215E+01 0.476E+01   -.266E+00 -.166E+01 0.134E+01   -.182E-03 0.577E-03 -.558E-03
   -.768E+01 -.315E+01 0.258E+00   0.670E+01 0.260E+01 -.596E+00   0.168E+01 0.116E+01 0.649E+00   0.860E-04 0.237E-03 0.267E-03
   0.147E+01 -.399E+01 -.443E-02   -.129E+01 0.345E+01 0.147E+00   -.352E+00 0.791E+00 -.481E+00   0.491E-03 -.134E-02 -.259E-03
   0.749E+01 0.516E+01 -.192E+01   -.645E+01 -.456E+01 0.159E+01   -.206E+01 -.164E+01 0.815E+00   0.129E-02 0.295E-03 0.799E-03
   0.656E+01 0.549E+01 -.245E+01   -.635E+01 -.478E+01 0.221E+01   -.175E+01 -.115E+01 0.436E+00   0.385E-03 0.102E-02 -.374E-03
   0.121E+01 -.238E+01 -.144E+01   -.102E+01 0.202E+01 0.119E+01   -.830E+00 0.152E+01 0.114E+00   -.159E-02 -.320E-03 -.964E-04
 -----------------------------------------------------------------------------------------------
   0.694E-01 -.173E-01 -.493E-01   0.866E-14 -.311E-14 -.149E-13   -.697E-01 0.176E-01 0.490E-01   0.119E-03 -.212E-03 0.347E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.55331     10.83635      5.45750        -0.850842      1.710170      0.976629
      5.39433      8.09851      2.82328         1.403655      1.265648     -1.526905
      8.18868      5.46642      2.80393         1.401634     -0.265336      0.089592
      2.83533      2.75752      5.51289        -1.068667     -0.313869     -0.553017
      2.72200      2.74625      0.04570        -0.143800      0.083418      0.211582
      2.76309      5.47730      2.72770        -0.239946     -0.516182      0.753908
      5.38376      2.72067      2.71339         1.992629      0.154656     -0.013584
      5.45491      5.57959      5.44681         0.401552     -1.273217      0.436598
      1.46699      1.29738      1.45672        -1.486564      0.586491     -0.798081
      1.30255      4.08407      4.12563         1.630305     -1.071011     -0.884143
      4.16532      1.39796      4.10079        -0.372287     -0.899787      0.796740
      4.10099      4.09822      6.86890         0.709163      0.610704      0.311063
      4.11633      4.09906      1.37962        -0.173481      0.248045     -0.338940
      4.07590      6.90179      4.13225        -1.025406     -1.035600      0.484290
      6.88705      4.12493      4.11784        -1.536096     -0.436978      0.196740
      6.91069      6.78277      6.84043        -0.641983      1.152951     -0.142445
 -----------------------------------------------------------------------------------
    total drift:                               -0.000135      0.000102      0.000026


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -85.91041960 eV

  energy  without entropy=      -85.91041960  energy(sigma->0) =      -85.91041960
 d Force =-0.6077979E-02[-0.111E-01,-0.102E-02]  d Energy =-0.6061592E-02-0.164E-04
 d Force =-0.1181976E+00[-0.139E+00,-0.979E-01]  d Ewald  =-0.1181872E+00-0.104E-04
 


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


    POTLOK:  cpu time      0.3904: real time      0.3904


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


    MLFFLR:  cpu time      0.1855: real time      0.1871
           RANDOM_SEED =             77123               96                0
   IONSTEP:  cpu time      0.0001: real time      0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -85.910420  see above
  kinetic energy EKIN   =         1.148704
  kin. lattice  EKIN_LAT=         0.000000  (temperature  592.45 K)
  nose potential ES     =        -0.000262
  nose kinetic   EPS    =         0.000002
  ---------------------------------------------------
  total energy   ETOTAL =       -84.761975 eV

  maximum distance moved by ions :      0.17E-02

     LOOP+:  cpu time     20.9327: real time     20.9400


--------------------------------------- Ionic step        4  -------------------------------------------


      MLFF:  cpu time      0.0131: real time      0.0137
    WAVPRE:  cpu time      0.2031: real time      0.2033
    FEWALD:  cpu time      0.0111: real time      0.0111
    ORTHCH:  cpu time      0.3448: real time      0.3448
  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:      1.12474     1.39370     2.00536    -0.05690    -1.96406    -0.76678
  in kB       5.50839     6.82566     9.82127    -0.27869    -9.61899    -3.75531
  external pressure =        7.39 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      3.75 kB
  total pressure  =     11.13 kB
  Total+kin.    10.882      10.698      11.822       1.462      -9.878      -2.445
  volume of cell :      327.14
      direct lattice vectors                 reciprocal lattice vectors
     0.000000000  5.468925913  5.468925913    -0.091425631  0.091425631  0.091425631
     5.468925913  0.000000000  5.468925913     0.091425631 -0.091425631  0.091425631
     5.468925913  5.468925913  0.000000000     0.091425631  0.091425631 -0.091425631

  length of vectors
     7.734229197  7.734229197  7.734229197     0.158353837  0.158353837  0.158353837


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      5.55053     10.82946      5.45663        -0.856884      1.767237      0.957751
      5.40072      8.10384      2.82348         1.310315      1.158846     -1.559819
      8.19342      5.46655      2.80725         1.348970     -0.156218     -0.007570
      2.83592      2.75930      5.51137        -1.124710     -0.358990     -0.504697
      2.72605      2.74676      0.05394        -0.196607      0.064514      0.086386
      2.75626      5.47413      2.72648        -0.179476     -0.480159      0.757131
      5.38481      2.71939      2.71160         2.055371      0.170001      0.042702
      5.45264      5.58300      5.44479         0.392235     -1.338696      0.413094
      1.46117      1.29516      1.45165        -1.372438      0.533677     -0.715340
      1.29938      4.07773      4.12649         1.707115     -0.994196     -0.866612
      4.16701      1.40559      4.10121        -0.384768     -0.991078      0.824776
      4.10086      4.09759      6.86998         0.732742      0.636482      0.306623
      4.12220      4.09353      1.38278        -0.286854      0.344059     -0.326831
      4.08058      6.90500      4.12927        -1.125575     -1.025985      0.449511
      6.89010      4.12980      4.11619        -1.522810     -0.513726      0.290810
      6.89956      6.78194      6.84025        -0.496627      1.184232     -0.147913
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =       -85.90237956 eV

  ML energy  without entropy=      -85.90237956  ML energy(sigma->0) =      -85.90237956



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


    POTLOK:  cpu time      0.0219: real time      0.0219
    SETDIJ:  cpu time      0.3602: real time      0.3603
     EDDAV:  cpu time      1.9121: real time      1.9123
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.2036: real time      0.2037
    MIXING:  cpu time      0.0284: real time      0.0284
    --------------------------------------------
      LOOP:  cpu time      2.5274: real time      2.5278

 eigenvalue-minimisations  :  3528
 total energy-change (2. order) : 0.3931069E-02  (-0.1627529E-01)
 number of electron      64.0000000 magnetization 
 augmentation part       -3.6733390 magnetization 

 Broyden mixing:
  rms(total) = 0.21777E-01    rms(broyden)= 0.21777E-01
  rms(prec ) = 0.26661E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        26.34258282
  Ewald energy   TEWEN  =     -1812.24740334
  -Hartree energ DENC   =      -123.16590657
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -144.44741782
  PAW double counting   =      6703.09522411    -6423.28898284
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        38.74190864
  atomic energy  EATOM  =      1649.06350649
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -85.90648852 eV

  energy without entropy =      -85.90648852  energy(sigma->0) =      -85.90648852


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




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


    POTLOK:  cpu time      0.0208: real time      0.0209
    SETDIJ:  cpu time      0.3605: real time      0.3605
     EDDAV:  cpu time      2.3208: real time      2.3219
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.2029: real time      0.2030
    MIXING:  cpu time      0.0285: real time      0.0285
    --------------------------------------------
      LOOP:  cpu time      2.9347: real time      2.9359

 eigenvalue-minimisations  :  4544
 total energy-change (2. order) :-0.9989651E-03  (-0.1192343E-02)
 number of electron      64.0000000 magnetization 
 augmentation part       -3.6733705 magnetization 

 Broyden mixing:
  rms(total) = 0.77914E-02    rms(broyden)= 0.77913E-02
  rms(prec ) = 0.12923E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9804
  0.9804

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        26.34258282
  Ewald energy   TEWEN  =     -1812.24740334
  -Hartree energ DENC   =      -123.17134251
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -144.44686915
  PAW double counting   =      6705.12005401    -6425.31437297
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        38.74635716
  atomic energy  EATOM  =      1649.06350649
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -85.90748749 eV

  energy without entropy =      -85.90748749  energy(sigma->0) =      -85.90748749


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




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


    POTLOK:  cpu time      0.0251: real time      0.0252
    SETDIJ:  cpu time      0.3583: real time      0.3584
     EDDAV:  cpu time      2.1531: real time      2.1536
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1964: real time      0.1964
    MIXING:  cpu time      0.0288: real time      0.0288
    --------------------------------------------
      LOOP:  cpu time      2.7628: real time      2.7635

 eigenvalue-minimisations  :  4144
 total energy-change (2. order) : 0.5954498E-04  (-0.3764643E-04)
 number of electron      64.0000000 magnetization 
 augmentation part       -3.6733759 magnetization 

 Broyden mixing:
  rms(total) = 0.44717E-02    rms(broyden)= 0.44717E-02
  rms(prec ) = 0.68548E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4282
  1.0381  1.8184

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        26.34258282
  Ewald energy   TEWEN  =     -1812.24740334
  -Hartree energ DENC   =      -123.17487662
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -144.44647860
  PAW double counting   =      6705.32819836    -6425.52287674
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        38.74991968
  atomic energy  EATOM  =      1649.06350649
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -85.90742794 eV

  energy without entropy =      -85.90742794  energy(sigma->0) =      -85.90742794


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




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


    POTLOK:  cpu time      0.0214: real time      0.0215
    SETDIJ:  cpu time      0.3587: real time      0.3588
     EDDAV:  cpu time      2.2270: real time      2.2273
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.2035: real time      0.2035
    MIXING:  cpu time      0.0291: real time      0.0292
    --------------------------------------------
      LOOP:  cpu time      2.8408: real time      2.8413

 eigenvalue-minimisations  :  4328
 total energy-change (2. order) : 0.7849599E-05  (-0.9849879E-05)
 number of electron      64.0000000 magnetization 
 augmentation part       -3.6733650 magnetization 

 Broyden mixing:
  rms(total) = 0.16619E-02    rms(broyden)= 0.16619E-02
  rms(prec ) = 0.23514E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5005
  2.4297  1.0359  1.0359

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        26.34258282
  Ewald energy   TEWEN  =     -1812.24740334
  -Hartree energ DENC   =      -123.17745680
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -144.44608777
  PAW double counting   =      6705.44367112    -6425.63867366
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        38.75244106
  atomic energy  EATOM  =      1649.06350649
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -85.90742009 eV

  energy without entropy =      -85.90742009  energy(sigma->0) =      -85.90742009


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




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


    POTLOK:  cpu time      0.0211: real time      0.0211
    SETDIJ:  cpu time      0.3583: real time      0.3583
     EDDAV:  cpu time      2.1898: real time      2.1902
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.2032: real time      0.2032
    MIXING:  cpu time      0.0294: real time      0.0294
    --------------------------------------------
      LOOP:  cpu time      2.8029: real time      2.8034

 eigenvalue-minimisations  :  4240
 total energy-change (2. order) :-0.1752163E-05  (-0.1102768E-05)
 number of electron      64.0000000 magnetization 
 augmentation part       -3.6733706 magnetization 

 Broyden mixing:
  rms(total) = 0.81500E-03    rms(broyden)= 0.81500E-03
  rms(prec ) = 0.96934E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4482
  2.5953  1.1654  1.1654  0.8669

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        26.34258282
  Ewald energy   TEWEN  =     -1812.24740334
  -Hartree energ DENC   =      -123.17802742
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -144.44594864
  PAW double counting   =      6705.55146627    -6425.74657407
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        38.75297605
  atomic energy  EATOM  =      1649.06350649
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -85.90742184 eV

  energy without entropy =      -85.90742184  energy(sigma->0) =      -85.90742184


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




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


    POTLOK:  cpu time      0.0213: real time      0.0214
    SETDIJ:  cpu time      0.3585: real time      0.3585
     EDDAV:  cpu time      1.5816: real time      1.5819
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.9625: real time      1.9629

 eigenvalue-minimisations  :  2592
 total energy-change (2. order) : 0.1348849E-07  (-0.7827690E-07)
 number of electron      64.0000000 magnetization 
 augmentation part       -3.6733706 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        26.34258282
  Ewald energy   TEWEN  =     -1812.24740334
  -Hartree energ DENC   =      -123.17806787
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -144.44593037
  PAW double counting   =      6705.55108954    -6425.74621231
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        38.75301322
  atomic energy  EATOM  =      1649.06350649
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -85.90742183 eV

  energy without entropy =      -85.90742183  energy(sigma->0) =      -85.90742183


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




 average (electrostatic) potential at core
  the test charge radii are     0.9892
  (the norm of the test charge is              1.0000)
       1 -83.5101       2 -83.5190       3 -83.4320       4 -83.4181       5 -83.5786
       6 -83.5675       7 -83.4646       8 -83.4813       9 -83.5761      10 -83.4707
      11 -83.4831      12 -83.4728      13 -83.5143      14 -83.5202      15 -83.5019
      16 -83.4287
 
 
 
 E-fermi :   5.9857     XC(G=0):  -9.3265     alpha+bet :-11.7304

 val. band max:        5.7690902291   @ k =   0.0000   0.0000   0.0000
 cond. band min:       6.2111349949   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      0.4420447658
 Fermi energy:         5.9856527536

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.2357      2.00000
      2      -4.1017      2.00000
      3      -4.0047      2.00000
      4      -3.9242      2.00000
      5      -3.8476      2.00000
      6      -2.4746      2.00000
      7      -2.2972      2.00000
      8      -2.2645      2.00000
      9      -2.0754      2.00000
     10      -2.0098      2.00000
     11      -1.8545      2.00000
     12      -1.3084      2.00000
     13      -1.2421      2.00000
     14      -1.1605      2.00000
     15      -1.1288      2.00000
     16       2.6683      2.00000
     17       2.7733      2.00000
     18       2.7887      2.00000
     19       2.8071      2.00000
     20       2.8551      2.00000
     21       2.9045      2.00000
     22       4.1754      2.00000
     23       4.2495      2.00000
     24       4.3388      2.00000
     25       4.3907      2.00000
     26       4.4586      2.00000
     27       4.5084      2.00000
     28       4.5462      2.00000
     29       4.6880      2.00000
     30       5.5809      2.00000
     31       5.6436      2.00000
     32       5.7691      2.00000
     33       6.2111      0.00000
     34       6.2194      0.00000
     35       6.3324      0.00000
     36       6.3721      0.00000
     37       6.4131      0.00000
     38       6.4850      0.00000
     39       7.0447      0.00000
     40       7.0759      0.00000
     41       7.0817      0.00000
     42       7.1318      0.00000
     43       8.0513      0.00000
     44       8.1274      0.00000
     45       8.2052      0.00000
     46       8.7090      0.00000
     47       8.7400      0.00000
     48       8.8086      0.00000

 k-point     2 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.0380      2.00000
      2      -4.6069      2.00000
      3      -3.9833      2.00000
      4      -3.8819      2.00000
      5      -3.7628      2.00000
      6      -3.1567      2.00000
      7      -2.9467      2.00000
      8      -2.8353      2.00000
      9      -1.4203      2.00000
     10      -1.3008      2.00000
     11      -1.1582      2.00000
     12      -1.0374      2.00000
     13      -0.9664      2.00000
     14      -0.8070      2.00000
     15      -0.2001      2.00000
     16       2.1691      2.00000
     17       2.2243      2.00000
     18       2.3418      2.00000
     19       2.8748      2.00000
     20       2.9670      2.00000
     21       3.0128      2.00000
     22       3.2625      2.00000
     23       3.3688      2.00000
     24       3.5200      2.00000
     25       3.9296      2.00000
     26       4.0341      2.00000
     27       4.1155      2.00000
     28       4.2073      2.00000
     29       4.4703      2.00000
     30       4.6123      2.00000
     31       5.3149      2.00000
     32       5.4177      2.00000
     33       6.4173      0.00000
     34       6.4698      0.00000
     35       6.5854      0.00000
     36       7.1483      0.00000
     37       7.4439      0.00000
     38       7.5316      0.00000
     39       7.6364      0.00000
     40       7.6920      0.00000
     41       7.8363      0.00000
     42       7.8546      0.00000
     43       8.0592      0.00000
     44       8.4770      0.00000
     45       8.6036      0.00000
     46       8.8952      0.00000
     47       9.0429      0.00000
     48       9.1199      0.00000

 k-point     3 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -6.0380      2.00000
      2      -4.5782      2.00000
      3      -3.9989      2.00000
      4      -3.8737      2.00000
      5      -3.8035      2.00000
      6      -3.1498      2.00000
      7      -2.9947      2.00000
      8      -2.8244      2.00000
      9      -1.3996      2.00000
     10      -1.2347      2.00000
     11      -1.1542      2.00000
     12      -0.9807      2.00000
     13      -0.9107      2.00000
     14      -0.8558      2.00000
     15      -0.2658      2.00000
     16       2.1288      2.00000
     17       2.2144      2.00000
     18       2.3037      2.00000
     19       2.8761      2.00000
     20       2.9913      2.00000
     21       3.0318      2.00000
     22       3.2208      2.00000
     23       3.2965      2.00000
     24       3.4500      2.00000
     25       3.9364      2.00000
     26       4.0260      2.00000
     27       4.1373      2.00000
     28       4.2208      2.00000
     29       4.5087      2.00000
     30       4.6532      2.00000
     31       5.3305      2.00000
     32       5.4718      2.00000
     33       6.4681      0.00000
     34       6.5245      0.00000
     35       6.5850      0.00000
     36       7.1457      0.00000
     37       7.4597      0.00000
     38       7.5151      0.00000
     39       7.6358      0.00000
     40       7.7169      0.00000
     41       7.8090      0.00000
     42       7.8662      0.00000
     43       8.0925      0.00000
     44       8.4874      0.00000
     45       8.5897      0.00000
     46       8.9519      0.00000
     47       9.0092      0.00000
     48       9.1361      0.00000

 k-point     4 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1      -6.0373      2.00000
      2      -4.5815      2.00000
      3      -3.9764      2.00000
      4      -3.9213      2.00000
      5      -3.7793      2.00000
      6      -3.1052      2.00000
      7      -3.0243      2.00000
      8      -2.8416      2.00000
      9      -1.4087      2.00000
     10      -1.2057      2.00000
     11      -1.1652      2.00000
     12      -0.9481      2.00000
     13      -0.9407      2.00000
     14      -0.8430      2.00000
     15      -0.2801      2.00000
     16       2.1129      2.00000
     17       2.2035      2.00000
     18       2.2999      2.00000
     19       2.9285      2.00000
     20       2.9657      2.00000
     21       3.0191      2.00000
     22       3.1977      2.00000
     23       3.3176      2.00000
     24       3.4653      2.00000
     25       3.9109      2.00000
     26       4.0911      2.00000
     27       4.1334      2.00000
     28       4.1547      2.00000
     29       4.5169      2.00000
     30       4.6566      2.00000
     31       5.3654      2.00000
     32       5.4660      2.00000
     33       6.4745      0.00000
     34       6.5314      0.00000
     35       6.5856      0.00000
     36       7.1763      0.00000
     37       7.4424      0.00000
     38       7.5600      0.00000
     39       7.5991      0.00000
     40       7.7172      0.00000
     41       7.7706      0.00000
     42       7.8400      0.00000
     43       8.0950      0.00000
     44       8.4879      0.00000
     45       8.6007      0.00000
     46       8.9729      0.00000
     47       9.0672      0.00000
     48       9.0896      0.00000

 k-point     5 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1      -6.0386      2.00000
      2      -4.6110      2.00000
      3      -4.0152      2.00000
      4      -3.8551      2.00000
      5      -3.7356      2.00000
      6      -3.1400      2.00000
      7      -2.9971      2.00000
      8      -2.8027      2.00000
      9      -1.4633      2.00000
     10      -1.3019      2.00000
     11      -1.2038      2.00000
     12      -0.9833      2.00000
     13      -0.9390      2.00000
     14      -0.8429      2.00000
     15      -0.1855      2.00000
     16       2.1859      2.00000
     17       2.2246      2.00000
     18       2.3790      2.00000
     19       2.8683      2.00000
     20       2.9500      2.00000
     21       3.0193      2.00000
     22       3.2968      2.00000
     23       3.3630      2.00000
     24       3.5497      2.00000
     25       3.9222      2.00000
     26       3.9940      2.00000
     27       4.0839      2.00000
     28       4.2117      2.00000
     29       4.4967      2.00000
     30       4.6054      2.00000
     31       5.3133      2.00000
     32       5.3881      2.00000
     33       6.4059      0.00000
     34       6.4461      0.00000
     35       6.5785      0.00000
     36       7.1341      0.00000
     37       7.4475      0.00000
     38       7.5736      0.00000
     39       7.6401      0.00000
     40       7.7164      0.00000
     41       7.7542      0.00000
     42       7.8454      0.00000
     43       8.0523      0.00000
     44       8.5151      0.00000
     45       8.6231      0.00000
     46       8.9051      0.00000
     47       9.0472      0.00000
     48       9.1146      0.00000

 k-point     6 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.5122      2.00000
      2      -5.4074      2.00000
      3      -3.8077      2.00000
      4      -3.7200      2.00000
      5      -3.6176      2.00000
      6      -3.5223      2.00000
      7      -3.4196      2.00000
      8      -3.2584      2.00000
      9      -1.0047      2.00000
     10      -0.9471      2.00000
     11      -0.7694      2.00000
     12      -0.7033      2.00000
     13      -0.5761      2.00000
     14      -0.3836      2.00000
     15       1.6327      2.00000
     16       1.7612      2.00000
     17       1.9782      2.00000
     18       2.0714      2.00000
     19       2.1005      2.00000
     20       2.2473      2.00000
     21       2.2691      2.00000
     22       2.4627      2.00000
     23       3.2548      2.00000
     24       3.3751      2.00000
     25       3.3905      2.00000
     26       3.4246      2.00000
     27       3.5873      2.00000
     28       3.6037      2.00000
     29       4.6164      2.00000
     30       4.8277      2.00000
     31       5.0075      2.00000
     32       5.0524      2.00000
     33       6.9354      0.00000
     34       7.0008      0.00000
     35       7.0652      0.00000
     36       7.0906      0.00000
     37       7.2490      0.00000
     38       7.2727      0.00000
     39       7.5145      0.00000
     40       7.5841      0.00000
     41       8.8344      0.00000
     42       9.0059      0.00000
     43       9.2063      0.00000
     44       9.2922      0.00000
     45       9.8286      0.00000
     46       9.9261      0.00000
     47       9.9757      0.00000
     48      10.0610      0.00000

 k-point     7 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.5475      2.00000
      2      -5.3509      2.00000
      3      -3.8331      2.00000
      4      -3.7204      2.00000
      5      -3.6422      2.00000
      6      -3.5108      2.00000
      7      -3.4041      2.00000
      8      -3.3223      2.00000
      9      -0.9383      2.00000
     10      -0.8832      2.00000
     11      -0.7771      2.00000
     12      -0.5818      2.00000
     13      -0.5218      2.00000
     14      -0.4426      2.00000
     15       1.5663      2.00000
     16       1.7167      2.00000
     17       1.9418      2.00000
     18       2.0153      2.00000
     19       2.0558      2.00000
     20       2.1689      2.00000
     21       2.1901      2.00000
     22       2.3985      2.00000
     23       3.1943      2.00000
     24       3.3961      2.00000
     25       3.4835      2.00000
     26       3.5171      2.00000
     27       3.5718      2.00000
     28       3.6144      2.00000
     29       4.6805      2.00000
     30       4.8934      2.00000
     31       4.9296      2.00000
     32       5.1272      2.00000
     33       6.9458      0.00000
     34       7.0837      0.00000
     35       7.0977      0.00000
     36       7.1642      0.00000
     37       7.2711      0.00000
     38       7.2793      0.00000
     39       7.4690      0.00000
     40       7.7045      0.00000
     41       8.8802      0.00000
     42       9.0329      0.00000
     43       9.1559      0.00000
     44       9.3421      0.00000
     45       9.8500      0.00000
     46       9.8867      0.00000
     47       9.9012      0.00000
     48      10.0513      0.00000

 k-point     8 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1      -5.5291      2.00000
      2      -5.3730      2.00000
      3      -3.8112      2.00000
      4      -3.7624      2.00000
      5      -3.5715      2.00000
      6      -3.5504      2.00000
      7      -3.4204      2.00000
      8      -3.3157      2.00000
      9      -1.0391      2.00000
     10      -0.7531      2.00000
     11      -0.7282      2.00000
     12      -0.5974      2.00000
     13      -0.5649      2.00000
     14      -0.4355      2.00000
     15       1.5232      2.00000
     16       1.6982      2.00000
     17       1.9477      2.00000
     18       2.0013      2.00000
     19       2.0401      2.00000
     20       2.1467      2.00000
     21       2.2407      2.00000
     22       2.3794      2.00000
     23       3.3403      2.00000
     24       3.3741      2.00000
     25       3.4521      2.00000
     26       3.4777      2.00000
     27       3.5541      2.00000
     28       3.6103      2.00000
     29       4.6802      2.00000
     30       4.8500      2.00000
     31       5.0447      2.00000
     32       5.0885      2.00000
     33       7.0043      0.00000
     34       7.0694      0.00000
     35       7.0758      0.00000
     36       7.1729      0.00000
     37       7.2484      0.00000
     38       7.2984      0.00000
     39       7.5434      0.00000
     40       7.6196      0.00000
     41       8.8778      0.00000
     42       9.0164      0.00000
     43       9.2275      0.00000
     44       9.2985      0.00000
     45       9.8243      0.00000
     46       9.9059      0.00000
     47       9.9955      0.00000
     48      10.0288      0.00000

 k-point     9 :       0.5000    0.5000    0.5000
  band No.  band energies     occupation 
      1      -5.5210      2.00000
      2      -5.4019      2.00000
      3      -3.8803      2.00000
      4      -3.6323      2.00000
      5      -3.5521      2.00000
      6      -3.5336      2.00000
      7      -3.4300      2.00000
      8      -3.2947      2.00000
      9      -1.1068      2.00000
     10      -0.9293      2.00000
     11      -0.7965      2.00000
     12      -0.6118      2.00000
     13      -0.5748      2.00000
     14      -0.4460      2.00000
     15       1.6870      2.00000
     16       1.7849      2.00000
     17       2.0235      2.00000
     18       2.1076      2.00000
     19       2.1631      2.00000
     20       2.2030      2.00000
     21       2.3219      2.00000
     22       2.4015      2.00000
     23       3.2472      2.00000
     24       3.3826      2.00000
     25       3.4246      2.00000
     26       3.4344      2.00000
     27       3.4791      2.00000
     28       3.5695      2.00000
     29       4.6712      2.00000
     30       4.8497      2.00000
     31       4.9821      2.00000
     32       4.9960      2.00000
     33       6.8853      0.00000
     34       6.9881      0.00000
     35       7.0497      0.00000
     36       7.1045      0.00000
     37       7.1955      0.00000
     38       7.2831      0.00000
     39       7.4844      0.00000
     40       7.6040      0.00000
     41       8.8522      0.00000
     42       9.0257      0.00000
     43       9.1978      0.00000
     44       9.2517      0.00000
     45       9.8598      0.00000
     46       9.8996      0.00000
     47       9.9760      0.00000
     48      10.1352      0.00000

 k-point    10 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.9705      2.00000
      2      -4.3119      2.00000
      3      -4.1682      2.00000
      4      -4.0659      2.00000
      5      -3.9540      2.00000
      6      -3.8215      2.00000
      7      -2.3523      2.00000
      8      -2.1353      2.00000
      9      -2.0028      2.00000
     10      -1.8084      2.00000
     11      -0.8763      2.00000
     12      -0.7695      2.00000
     13      -0.5999      2.00000
     14      -0.4792      2.00000
     15      -0.0697      2.00000
     16       2.1333      2.00000
     17       2.2144      2.00000
     18       2.2696      2.00000
     19       2.3654      2.00000
     20       2.9649      2.00000
     21       3.0397      2.00000
     22       3.0531      2.00000
     23       3.1514      2.00000
     24       3.2457      2.00000
     25       3.3787      2.00000
     26       4.1059      2.00000
     27       4.2775      2.00000
     28       4.3996      2.00000
     29       4.4913      2.00000
     30       4.5779      2.00000
     31       4.8578      2.00000
     32       4.8908      2.00000
     33       6.2273      0.00000
     34       7.1049      0.00000
     35       7.3695      0.00000
     36       7.4514      0.00000
     37       7.5034      0.00000
     38       7.6629      0.00000
     39       7.7632      0.00000
     40       7.8485      0.00000
     41       7.8946      0.00000
     42       7.9451      0.00000
     43       8.0094      0.00000
     44       9.0439      0.00000
     45       9.0738      0.00000
     46       9.1352      0.00000
     47       9.2346      0.00000
     48       9.2697      0.00000

 k-point    11 :       0.0000    0.2500    0.2500
  band No.  band energies     occupation 
      1      -5.9723      2.00000
      2      -4.2699      2.00000
      3      -4.1604      2.00000
      4      -4.0876      2.00000
      5      -3.9972      2.00000
      6      -3.8158      2.00000
      7      -2.1954      2.00000
      8      -2.1499      2.00000
      9      -2.0359      2.00000
     10      -1.9550      2.00000
     11      -0.8170      2.00000
     12      -0.6908      2.00000
     13      -0.6409      2.00000
     14      -0.5824      2.00000
     15      -0.0155      2.00000
     16       2.2015      2.00000
     17       2.2339      2.00000
     18       2.2799      2.00000
     19       2.3077      2.00000
     20       2.9782      2.00000
     21       3.0430      2.00000
     22       3.0738      2.00000
     23       3.1886      2.00000
     24       3.2477      2.00000
     25       3.3022      2.00000
     26       4.2009      2.00000
     27       4.2743      2.00000
     28       4.3107      2.00000
     29       4.3466      2.00000
     30       4.5571      2.00000
     31       4.8504      2.00000
     32       4.9618      2.00000
     33       6.2217      0.00000
     34       7.1172      0.00000
     35       7.3954      0.00000
     36       7.4549      0.00000
     37       7.5631      0.00000
     38       7.6076      0.00000
     39       7.7581      0.00000
     40       7.8667      0.00000
     41       7.8971      0.00000
     42       7.9628      0.00000
     43       8.0567      0.00000
     44       9.0526      0.00000
     45       9.1138      0.00000
     46       9.1793      0.00000
     47       9.2426      0.00000
     48       9.2824      0.00000

 k-point    12 :       0.2500    0.0000    0.2500
  band No.  band energies     occupation 
      1      -5.9710      2.00000
      2      -4.2881      2.00000
      3      -4.1871      2.00000
      4      -4.0522      2.00000
      5      -3.9940      2.00000
      6      -3.8036      2.00000
      7      -2.2821      2.00000
      8      -2.1325      2.00000
      9      -2.0100      2.00000
     10      -1.9127      2.00000
     11      -0.8251      2.00000
     12      -0.7166      2.00000
     13      -0.6205      2.00000
     14      -0.5308      2.00000
     15      -0.0580      2.00000
     16       2.1687      2.00000
     17       2.2155      2.00000
     18       2.2854      2.00000
     19       2.3254      2.00000
     20       2.9618      2.00000
     21       3.0251      2.00000
     22       3.0976      2.00000
     23       3.1660      2.00000
     24       3.2336      2.00000
     25       3.3523      2.00000
     26       4.1697      2.00000
     27       4.2786      2.00000
     28       4.3277      2.00000
     29       4.4157      2.00000
     30       4.5708      2.00000
     31       4.8784      2.00000
     32       4.9045      2.00000
     33       6.2259      0.00000
     34       7.1147      0.00000
     35       7.3908      0.00000
     36       7.4546      0.00000
     37       7.5359      0.00000
     38       7.6430      0.00000
     39       7.7402      0.00000
     40       7.8739      0.00000
     41       7.9343      0.00000
     42       7.9554      0.00000
     43       8.0006      0.00000
     44       9.0531      0.00000
     45       9.0999      0.00000
     46       9.1365      0.00000
     47       9.2295      0.00000
     48       9.2959      0.00000

 k-point    13 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.5207      2.00000
      2      -5.0331      2.00000
      3      -4.4723      2.00000
      4      -4.1563      2.00000
      5      -3.9637      2.00000
      6      -3.3563      2.00000
      7      -2.9001      2.00000
      8      -2.7184      2.00000
      9      -1.3782      2.00000
     10      -1.2228      2.00000
     11      -0.9657      2.00000
     12      -0.3479      2.00000
     13       0.0034      2.00000
     14       0.6555      2.00000
     15       1.0599      2.00000
     16       1.5900      2.00000
     17       1.6484      2.00000
     18       1.6969      2.00000
     19       2.2560      2.00000
     20       2.4021      2.00000
     21       2.5415      2.00000
     22       2.6464      2.00000
     23       2.7405      2.00000
     24       3.0689      2.00000
     25       3.3076      2.00000
     26       3.4572      2.00000
     27       3.6207      2.00000
     28       3.7815      2.00000
     29       3.8199      2.00000
     30       4.3489      2.00000
     31       4.4070      2.00000
     32       4.9212      2.00000
     33       6.9374      0.00000
     34       7.4018      0.00000
     35       7.6874      0.00000
     36       7.8555      0.00000
     37       8.0140      0.00000
     38       8.2144      0.00000
     39       8.2935      0.00000
     40       8.4800      0.00000
     41       8.5849      0.00000
     42       9.0098      0.00000
     43       9.1020      0.00000
     44       9.2278      0.00000
     45       9.3460      0.00000
     46       9.4305      0.00000
     47       9.7814      0.00000
     48       9.9859      0.00000

 k-point    14 :       0.0000    0.5000    0.2500
  band No.  band energies     occupation 
      1      -5.5316      2.00000
      2      -4.9956      2.00000
      3      -4.4814      2.00000
      4      -4.1379      2.00000
      5      -4.0272      2.00000
      6      -3.3302      2.00000
      7      -2.8498      2.00000
      8      -2.8062      2.00000
      9      -1.3049      2.00000
     10      -1.2415      2.00000
     11      -1.0174      2.00000
     12      -0.1265      2.00000
     13      -0.0804      2.00000
     14       0.6725      2.00000
     15       0.9861      2.00000
     16       1.5945      2.00000
     17       1.6136      2.00000
     18       1.6842      2.00000
     19       2.3069      2.00000
     20       2.3793      2.00000
     21       2.4280      2.00000
     22       2.7208      2.00000
     23       2.7568      2.00000
     24       2.9645      2.00000
     25       3.3011      2.00000
     26       3.4438      2.00000
     27       3.6621      2.00000
     28       3.7198      2.00000
     29       3.8280      2.00000
     30       4.3583      2.00000
     31       4.4115      2.00000
     32       4.9915      2.00000
     33       6.9668      0.00000
     34       7.4831      0.00000
     35       7.6568      0.00000
     36       7.9180      0.00000
     37       8.0517      0.00000
     38       8.2458      0.00000
     39       8.4148      0.00000
     40       8.4656      0.00000
     41       8.5727      0.00000
     42       8.9637      0.00000
     43       9.0914      0.00000
     44       9.1816      0.00000
     45       9.2944      0.00000
     46       9.5290      0.00000
     47       9.8212      0.00000
     48       9.8819      0.00000

 k-point    15 :       0.2500    0.0000    0.5000
  band No.  band energies     occupation 
      1      -5.5224      2.00000
      2      -5.0078      2.00000
      3      -4.5151      2.00000
      4      -4.0795      2.00000
      5      -4.0251      2.00000
      6      -3.3724      2.00000
      7      -2.8800      2.00000
      8      -2.7593      2.00000
      9      -1.3693      2.00000
     10      -1.2188      2.00000
     11      -0.9027      2.00000
     12      -0.2226      2.00000
     13      -0.0729      2.00000
     14       0.7248      2.00000
     15       0.9805      2.00000
     16       1.5555      2.00000
     17       1.6240      2.00000
     18       1.6880      2.00000
     19       2.2259      2.00000
     20       2.3537      2.00000
     21       2.4436      2.00000
     22       2.6910      2.00000
     23       2.7638      2.00000
     24       2.9721      2.00000
     25       3.3375      2.00000
     26       3.4613      2.00000
     27       3.6846      2.00000
     28       3.7582      2.00000
     29       3.8471      2.00000
     30       4.3241      2.00000
     31       4.4986      2.00000
     32       4.9259      2.00000
     33       6.9516      0.00000
     34       7.4450      0.00000
     35       7.6518      0.00000
     36       7.9842      0.00000
     37       8.0290      0.00000
     38       8.2294      0.00000
     39       8.3834      0.00000
     40       8.4785      0.00000
     41       8.5598      0.00000
     42       9.0680      0.00000
     43       9.1237      0.00000
     44       9.2116      0.00000
     45       9.3246      0.00000
     46       9.4887      0.00000
     47       9.7887      0.00000
     48       9.8505      0.00000

 k-point    16 :       0.2500    0.2500   -0.2500
  band No.  band energies     occupation 
      1      -5.5211      2.00000
      2      -5.0115      2.00000
      3      -4.5069      2.00000
      4      -4.1432      2.00000
      5      -3.9445      2.00000
      6      -3.4154      2.00000
      7      -2.8897      2.00000
      8      -2.7291      2.00000
      9      -1.3722      2.00000
     10      -1.1781      2.00000
     11      -0.9026      2.00000
     12      -0.3387      2.00000
     13      -0.0035      2.00000
     14       0.7329      2.00000
     15       0.9918      2.00000
     16       1.5223      2.00000
     17       1.6008      2.00000
     18       1.7672      2.00000
     19       2.1458      2.00000
     20       2.3428      2.00000
     21       2.4743      2.00000
     22       2.6591      2.00000
     23       2.7737      2.00000
     24       2.9733      2.00000
     25       3.3436      2.00000
     26       3.4616      2.00000
     27       3.6815      2.00000
     28       3.8207      2.00000
     29       3.8687      2.00000
     30       4.3384      2.00000
     31       4.4871      2.00000
     32       4.9104      2.00000
     33       6.9428      0.00000
     34       7.4070      0.00000
     35       7.6935      0.00000
     36       7.8974      0.00000
     37       8.0480      0.00000
     38       8.2314      0.00000
     39       8.3552      0.00000
     40       8.4851      0.00000
     41       8.5997      0.00000
     42       9.0342      0.00000
     43       9.1150      0.00000
     44       9.2769      0.00000
     45       9.3945      0.00000
     46       9.4319      0.00000
     47       9.7202      0.00000
     48       9.9241      0.00000

 k-point    17 :       0.5000    0.2500    0.5000
  band No.  band energies     occupation 
      1      -5.5236      2.00000
      2      -5.0316      2.00000
      3      -4.4828      2.00000
      4      -4.1459      2.00000
      5      -3.9505      2.00000
      6      -3.3627      2.00000
      7      -2.8548      2.00000
      8      -2.7599      2.00000
      9      -1.3859      2.00000
     10      -1.2644      2.00000
     11      -0.9549      2.00000
     12      -0.2994      2.00000
     13      -0.0714      2.00000
     14       0.6739      2.00000
     15       1.0752      2.00000
     16       1.6087      2.00000
     17       1.6837      2.00000
     18       1.7232      2.00000
     19       2.2930      2.00000
     20       2.4037      2.00000
     21       2.5210      2.00000
     22       2.6436      2.00000
     23       2.7252      2.00000
     24       3.0574      2.00000
     25       3.3175      2.00000
     26       3.4331      2.00000
     27       3.6588      2.00000
     28       3.7650      2.00000
     29       3.7763      2.00000
     30       4.3510      2.00000
     31       4.4042      2.00000
     32       4.8860      2.00000
     33       6.9199      0.00000
     34       7.3545      0.00000
     35       7.6859      0.00000
     36       7.8689      0.00000
     37       8.0209      0.00000
     38       8.2008      0.00000
     39       8.3628      0.00000
     40       8.4196      0.00000
     41       8.6283      0.00000
     42       9.0083      0.00000
     43       9.1298      0.00000
     44       9.2218      0.00000
     45       9.3255      0.00000
     46       9.4558      0.00000
     47       9.8178      0.00000
     48       9.9729      0.00000

 k-point    18 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.5257      2.00000
      2      -5.0030      2.00000
      3      -4.5000      2.00000
      4      -4.1527      2.00000
      5      -3.9588      2.00000
      6      -3.3973      2.00000
      7      -2.8687      2.00000
      8      -2.7564      2.00000
      9      -1.3580      2.00000
     10      -1.1792      2.00000
     11      -0.9227      2.00000
     12      -0.3441      2.00000
     13      -0.0028      2.00000
     14       0.7200      2.00000
     15       1.0064      2.00000
     16       1.5546      2.00000
     17       1.6162      2.00000
     18       1.7382      2.00000
     19       2.1843      2.00000
     20       2.3199      2.00000
     21       2.4769      2.00000
     22       2.6645      2.00000
     23       2.7662      2.00000
     24       2.9796      2.00000
     25       3.3031      2.00000
     26       3.4718      2.00000
     27       3.6889      2.00000
     28       3.8005      2.00000
     29       3.8690      2.00000
     30       4.3470      2.00000
     31       4.5011      2.00000
     32       4.8952      2.00000
     33       6.9485      0.00000
     34       7.4160      0.00000
     35       7.6656      0.00000
     36       7.9145      0.00000
     37       8.0499      0.00000
     38       8.2299      0.00000
     39       8.3109      0.00000
     40       8.4444      0.00000
     41       8.6778      0.00000
     42       8.9808      0.00000
     43       9.1453      0.00000
     44       9.2677      0.00000
     45       9.3441      0.00000
     46       9.4589      0.00000
     47       9.7423      0.00000
     48       9.9536      0.00000

 k-point    19 :       0.2500   -0.2500   -0.2500
  band No.  band energies     occupation 
      1      -5.5255      2.00000
      2      -5.0237      2.00000
      3      -4.5094      2.00000
      4      -4.0900      2.00000
      5      -3.9517      2.00000
      6      -3.4369      2.00000
      7      -2.8549      2.00000
      8      -2.7292      2.00000
      9      -1.3658      2.00000
     10      -1.2880      2.00000
     11      -0.8742      2.00000
     12      -0.3245      2.00000
     13      -0.1493      2.00000
     14       0.7494      2.00000
     15       1.0599      2.00000
     16       1.5597      2.00000
     17       1.6910      2.00000
     18       1.8045      2.00000
     19       2.2420      2.00000
     20       2.3338      2.00000
     21       2.5016      2.00000
     22       2.6682      2.00000
     23       2.7347      2.00000
     24       3.0196      2.00000
     25       3.3557      2.00000
     26       3.3916      2.00000
     27       3.6679      2.00000
     28       3.7453      2.00000
     29       3.9391      2.00000
     30       4.2439      2.00000
     31       4.4737      2.00000
     32       4.8422      2.00000
     33       6.8878      0.00000
     34       7.3199      0.00000
     35       7.6913      0.00000
     36       7.9283      0.00000
     37       8.0839      0.00000
     38       8.2005      0.00000
     39       8.3482      0.00000
     40       8.4376      0.00000
     41       8.5888      0.00000
     42       9.0455      0.00000
     43       9.1634      0.00000
     44       9.2851      0.00000
     45       9.3522      0.00000
     46       9.4892      0.00000
     47       9.7977      0.00000
     48       9.9459      0.00000

 k-point    20 :       0.5000    0.5000    0.2500
  band No.  band energies     occupation 
      1      -5.5235      2.00000
      2      -5.0289      2.00000
      3      -4.4915      2.00000
      4      -4.1443      2.00000
      5      -3.9443      2.00000
      6      -3.3602      2.00000
      7      -2.8904      2.00000
      8      -2.7340      2.00000
      9      -1.3789      2.00000
     10      -1.2064      2.00000
     11      -0.9985      2.00000
     12      -0.3606      2.00000
     13      -0.0168      2.00000
     14       0.6576      2.00000
     15       1.0788      2.00000
     16       1.5795      2.00000
     17       1.6757      2.00000
     18       1.7662      2.00000
     19       2.2641      2.00000
     20       2.4122      2.00000
     21       2.5170      2.00000
     22       2.6345      2.00000
     23       2.7238      2.00000
     24       3.0644      2.00000
     25       3.2809      2.00000
     26       3.4839      2.00000
     27       3.6283      2.00000
     28       3.7700      2.00000
     29       3.8399      2.00000
     30       4.3606      2.00000
     31       4.3790      2.00000
     32       4.9030      2.00000
     33       6.9275      0.00000
     34       7.3871      0.00000
     35       7.6247      0.00000
     36       7.8700      0.00000
     37       8.0234      0.00000
     38       8.1657      0.00000
     39       8.2774      0.00000
     40       8.4988      0.00000
     41       8.5942      0.00000
     42       9.0015      0.00000
     43       9.1337      0.00000
     44       9.2198      0.00000
     45       9.3735      0.00000
     46       9.4501      0.00000
     47       9.7845      0.00000
     48       9.9992      0.00000

 k-point    21 :       0.0000    0.2500    0.5000
  band No.  band energies     occupation 
      1      -5.5267      2.00000
      2      -5.0082      2.00000
      3      -4.4742      2.00000
      4      -4.1361      2.00000
      5      -4.0256      2.00000
      6      -3.3322      2.00000
      7      -2.8568      2.00000
      8      -2.8056      2.00000
      9      -1.2891      2.00000
     10      -1.2316      2.00000
     11      -1.0286      2.00000
     12      -0.1358      2.00000
     13      -0.0825      2.00000
     14       0.7019      2.00000
     15       0.9704      2.00000
     16       1.5619      2.00000
     17       1.6045      2.00000
     18       1.7117      2.00000
     19       2.3199      2.00000
     20       2.3769      2.00000
     21       2.4106      2.00000
     22       2.7173      2.00000
     23       2.7315      2.00000
     24       2.9523      2.00000
     25       3.3235      2.00000
     26       3.4757      2.00000
     27       3.6627      2.00000
     28       3.7276      2.00000
     29       3.7969      2.00000
     30       4.3929      2.00000
     31       4.4126      2.00000
     32       4.9792      2.00000
     33       6.9722      0.00000
     34       7.4521      0.00000
     35       7.7215      0.00000
     36       7.9778      0.00000
     37       7.9964      0.00000
     38       8.2550      0.00000
     39       8.3941      0.00000
     40       8.4519      0.00000
     41       8.5386      0.00000
     42       9.0169      0.00000
     43       9.0674      0.00000
     44       9.1784      0.00000
     45       9.2888      0.00000
     46       9.5401      0.00000
     47       9.8067      0.00000
     48       9.8720      0.00000

 k-point    22 :      -0.2500    0.2500   -0.2500
  band No.  band energies     occupation 
      1      -5.5263      2.00000
      2      -5.0006      2.00000
      3      -4.5107      2.00000
      4      -4.1460      2.00000
      5      -3.9462      2.00000
      6      -3.4038      2.00000
      7      -2.8963      2.00000
      8      -2.7299      2.00000
      9      -1.3607      2.00000
     10      -1.2242      2.00000
     11      -0.8849      2.00000
     12      -0.3028      2.00000
     13      -0.0489      2.00000
     14       0.7401      2.00000
     15       1.0003      2.00000
     16       1.5684      2.00000
     17       1.6110      2.00000
     18       1.7433      2.00000
     19       2.2010      2.00000
     20       2.3078      2.00000
     21       2.4603      2.00000
     22       2.6759      2.00000
     23       2.7581      2.00000
     24       2.9830      2.00000
     25       3.3170      2.00000
     26       3.4544      2.00000
     27       3.6957      2.00000
     28       3.8246      2.00000
     29       3.8708      2.00000
     30       4.2854      2.00000
     31       4.4913      2.00000
     32       4.8988      2.00000
     33       6.9190      0.00000
     34       7.4413      0.00000
     35       7.6564      0.00000
     36       7.9099      0.00000
     37       8.0586      0.00000
     38       8.2519      0.00000
     39       8.3800      0.00000
     40       8.4928      0.00000
     41       8.6111      0.00000
     42       9.0455      0.00000
     43       9.1299      0.00000
     44       9.2353      0.00000
     45       9.3325      0.00000
     46       9.5245      0.00000
     47       9.7358      0.00000
     48       9.9375      0.00000

 k-point    23 :       0.2500    0.5000    0.5000
  band No.  band energies     occupation 
      1      -5.5282      2.00000
      2      -5.0211      2.00000
      3      -4.5150      2.00000
      4      -4.0848      2.00000
      5      -3.9538      2.00000
      6      -3.4145      2.00000
      7      -2.8739      2.00000
      8      -2.7185      2.00000
      9      -1.3928      2.00000
     10      -1.2939      2.00000
     11      -0.8713      2.00000
     12      -0.3260      2.00000
     13      -0.1544      2.00000
     14       0.7310      2.00000
     15       1.0774      2.00000
     16       1.5955      2.00000
     17       1.7133      2.00000
     18       1.7657      2.00000
     19       2.3039      2.00000
     20       2.3594      2.00000
     21       2.4901      2.00000
     22       2.6677      2.00000
     23       2.7061      2.00000
     24       3.0640      2.00000
     25       3.3416      2.00000
     26       3.3996      2.00000
     27       3.6509      2.00000
     28       3.7124      2.00000
     29       3.8830      2.00000
     30       4.2773      2.00000
     31       4.4770      2.00000
     32       4.8327      2.00000
     33       6.8757      0.00000
     34       7.3417      0.00000
     35       7.6478      0.00000
     36       7.9141      0.00000
     37       8.0520      0.00000
     38       8.1963      0.00000
     39       8.3447      0.00000
     40       8.4671      0.00000
     41       8.5609      0.00000
     42       9.0619      0.00000
     43       9.2024      0.00000
     44       9.2631      0.00000
     45       9.3338      0.00000
     46       9.4695      0.00000
     47       9.8273      0.00000
     48       9.9539      0.00000

 k-point    24 :       0.5000    0.0000    0.2500
  band No.  band energies     occupation 
      1      -5.5219      2.00000
      2      -5.0286      2.00000
      3      -4.4934      2.00000
      4      -4.0841      2.00000
      5      -4.0223      2.00000
      6      -3.3505      2.00000
      7      -2.8558      2.00000
      8      -2.7664      2.00000
      9      -1.3600      2.00000
     10      -1.2399      2.00000
     11      -1.0035      2.00000
     12      -0.2496      2.00000
     13      -0.0622      2.00000
     14       0.6662      2.00000
     15       1.0418      2.00000
     16       1.5669      2.00000
     17       1.6588      2.00000
     18       1.7710      2.00000
     19       2.2772      2.00000
     20       2.3813      2.00000
     21       2.5167      2.00000
     22       2.6671      2.00000
     23       2.7291      2.00000
     24       3.0257      2.00000
     25       3.2682      2.00000
     26       3.4771      2.00000
     27       3.6737      2.00000
     28       3.7564      2.00000
     29       3.8240      2.00000
     30       4.3486      2.00000
     31       4.3805      2.00000
     32       4.9219      2.00000
     33       6.9416      0.00000
     34       7.4259      0.00000
     35       7.6862      0.00000
     36       7.8786      0.00000
     37       7.9883      0.00000
     38       8.1886      0.00000
     39       8.3375      0.00000
     40       8.4676      0.00000
     41       8.5886      0.00000
     42       9.0270      0.00000
     43       9.0810      0.00000
     44       9.1852      0.00000
     45       9.3447      0.00000
     46       9.4906      0.00000
     47       9.8356      0.00000
     48       9.9454      0.00000

 k-point    25 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7157      2.00000
      2      -4.7742      2.00000
      3      -4.6498      2.00000
      4      -3.8165      2.00000
      5      -3.6904      2.00000
      6      -3.3992      2.00000
      7      -3.3240      2.00000
      8      -2.5466      2.00000
      9      -1.5931      2.00000
     10      -1.1638      2.00000
     11      -1.0296      2.00000
     12      -0.4838      2.00000
     13      -0.1270      2.00000
     14       0.3485      2.00000
     15       0.4406      2.00000
     16       1.4101      2.00000
     17       2.1225      2.00000
     18       2.1698      2.00000
     19       2.2877      2.00000
     20       2.4397      2.00000
     21       2.8057      2.00000
     22       2.8829      2.00000
     23       2.9980      2.00000
     24       3.2124      2.00000
     25       3.4911      2.00000
     26       3.5325      2.00000
     27       3.7329      2.00000
     28       3.8266      2.00000
     29       3.9805      2.00000
     30       4.1264      2.00000
     31       4.2589      2.00000
     32       5.3667      2.00000
     33       6.7998      0.00000
     34       7.3695      0.00000
     35       7.6252      0.00000
     36       7.7355      0.00000
     37       7.8767      0.00000
     38       8.1882      0.00000
     39       8.2371      0.00000
     40       8.4990      0.00000
     41       8.5643      0.00000
     42       8.6146      0.00000
     43       8.6981      0.00000
     44       8.7422      0.00000
     45       8.8901      0.00000
     46       8.9683      0.00000
     47       9.2021      0.00000
     48       9.2426      0.00000

 k-point    26 :       0.0000   -0.2500    0.2500
  band No.  band energies     occupation 
      1      -5.7128      2.00000
      2      -4.7934      2.00000
      3      -4.6156      2.00000
      4      -3.8319      2.00000
      5      -3.6765      2.00000
      6      -3.4175      2.00000
      7      -3.3736      2.00000
      8      -2.5157      2.00000
      9      -1.6294      2.00000
     10      -1.0961      2.00000
     11      -1.0224      2.00000
     12      -0.2743      2.00000
     13      -0.2276      2.00000
     14       0.2996      2.00000
     15       0.4329      2.00000
     16       1.3644      2.00000
     17       2.0663      2.00000
     18       2.1436      2.00000
     19       2.2885      2.00000
     20       2.3943      2.00000
     21       2.7790      2.00000
     22       2.8586      2.00000
     23       2.9684      2.00000
     24       3.2500      2.00000
     25       3.5078      2.00000
     26       3.5622      2.00000
     27       3.7607      2.00000
     28       3.8174      2.00000
     29       3.9783      2.00000
     30       4.1047      2.00000
     31       4.2725      2.00000
     32       5.4558      2.00000
     33       6.8692      0.00000
     34       7.4974      0.00000
     35       7.5570      0.00000
     36       7.7731      0.00000
     37       7.8925      0.00000
     38       8.1786      0.00000
     39       8.2157      0.00000
     40       8.4686      0.00000
     41       8.5126      0.00000
     42       8.6936      0.00000
     43       8.7363      0.00000
     44       8.7574      0.00000
     45       8.8510      0.00000
     46       8.9994      0.00000
     47       9.2362      0.00000
     48       9.3090      0.00000

 k-point    27 :       0.2500    0.0000   -0.2500
  band No.  band energies     occupation 
      1      -5.7134      2.00000
      2      -4.7654      2.00000
      3      -4.6751      2.00000
      4      -3.7569      2.00000
      5      -3.7010      2.00000
      6      -3.4263      2.00000
      7      -3.3379      2.00000
      8      -2.5448      2.00000
      9      -1.5871      2.00000
     10      -1.1815      2.00000
     11      -1.0348      2.00000
     12      -0.3828      2.00000
     13      -0.1936      2.00000
     14       0.3413      2.00000
     15       0.4446      2.00000
     16       1.3831      2.00000
     17       2.1341      2.00000
     18       2.1742      2.00000
     19       2.3109      2.00000
     20       2.3772      2.00000
     21       2.8308      2.00000
     22       2.8839      2.00000
     23       2.9957      2.00000
     24       3.2297      2.00000
     25       3.4851      2.00000
     26       3.5225      2.00000
     27       3.7543      2.00000
     28       3.8714      2.00000
     29       3.9727      2.00000
     30       4.0740      2.00000
     31       4.2501      2.00000
     32       5.3832      2.00000
     33       6.8188      0.00000
     34       7.4553      0.00000
     35       7.5582      0.00000
     36       7.7808      0.00000
     37       7.8336      0.00000
     38       8.1657      0.00000
     39       8.2210      0.00000
     40       8.4966      0.00000
     41       8.5544      0.00000
     42       8.6297      0.00000
     43       8.7199      0.00000
     44       8.7789      0.00000
     45       8.8713      0.00000
     46       8.9500      0.00000
     47       9.2029      0.00000
     48       9.2387      0.00000

 k-point    28 :       0.2500    0.2500    0.5000
  band No.  band energies     occupation 
      1      -5.7153      2.00000
      2      -4.7599      2.00000
      3      -4.6786      2.00000
      4      -3.8200      2.00000
      5      -3.6363      2.00000
      6      -3.4061      2.00000
      7      -3.3331      2.00000
      8      -2.5756      2.00000
      9      -1.5734      2.00000
     10      -1.1637      2.00000
     11      -1.0538      2.00000
     12      -0.4927      2.00000
     13      -0.1220      2.00000
     14       0.3409      2.00000
     15       0.4539      2.00000
     16       1.4039      2.00000
     17       2.1352      2.00000
     18       2.2360      2.00000
     19       2.2686      2.00000
     20       2.3967      2.00000
     21       2.8087      2.00000
     22       2.9296      2.00000
     23       3.0078      2.00000
     24       3.2059      2.00000
     25       3.4835      2.00000
     26       3.5042      2.00000
     27       3.7544      2.00000
     28       3.8590      2.00000
     29       3.9262      2.00000
     30       4.1439      2.00000
     31       4.2327      2.00000
     32       5.3626      2.00000
     33       6.7877      0.00000
     34       7.3718      0.00000
     35       7.6114      0.00000
     36       7.7697      0.00000
     37       7.8027      0.00000
     38       8.1771      0.00000
     39       8.2571      0.00000
     40       8.5013      0.00000
     41       8.5206      0.00000
     42       8.6547      0.00000
     43       8.7085      0.00000
     44       8.7550      0.00000
     45       8.8985      0.00000
     46       8.9848      0.00000
     47       9.1899      0.00000
     48       9.2242      0.00000

 k-point    29 :      -0.2500    0.5000   -0.2500
  band No.  band energies     occupation 
      1      -5.7166      2.00000
      2      -4.7483      2.00000
      3      -4.6898      2.00000
      4      -3.8173      2.00000
      5      -3.6156      2.00000
      6      -3.4138      2.00000
      7      -3.3502      2.00000
      8      -2.5778      2.00000
      9      -1.5481      2.00000
     10      -1.1810      2.00000
     11      -1.0821      2.00000
     12      -0.4150      2.00000
     13      -0.2004      2.00000
     14       0.3581      2.00000
     15       0.4539      2.00000
     16       1.4104      2.00000
     17       2.1447      2.00000
     18       2.2152      2.00000
     19       2.3109      2.00000
     20       2.3872      2.00000
     21       2.8251      2.00000
     22       2.9081      2.00000
     23       3.0251      2.00000
     24       3.1861      2.00000
     25       3.4516      2.00000
     26       3.5157      2.00000
     27       3.7619      2.00000
     28       3.8756      2.00000
     29       4.0104      2.00000
     30       4.0942      2.00000
     31       4.1830      2.00000
     32       5.3436      2.00000
     33       6.7791      0.00000
     34       7.3985      0.00000
     35       7.6151      0.00000
     36       7.7639      0.00000
     37       7.7924      0.00000
     38       8.1521      0.00000
     39       8.2572      0.00000
     40       8.4845      0.00000
     41       8.5658      0.00000
     42       8.6194      0.00000
     43       8.7160      0.00000
     44       8.7935      0.00000
     45       8.8473      0.00000
     46       8.9676      0.00000
     47       9.2066      0.00000
     48       9.3077      0.00000

 k-point    30 :       0.5000   -0.2500   -0.2500
  band No.  band energies     occupation 
      1      -5.7146      2.00000
      2      -4.8069      2.00000
      3      -4.6557      2.00000
      4      -3.7443      2.00000
      5      -3.6202      2.00000
      6      -3.4724      2.00000
      7      -3.2850      2.00000
      8      -2.6246      2.00000
      9      -1.5069      2.00000
     10      -1.2149      2.00000
     11      -1.1151      2.00000
     12      -0.4509      2.00000
     13      -0.2562      2.00000
     14       0.3862      2.00000
     15       0.4871      2.00000
     16       1.4104      2.00000
     17       2.1655      2.00000
     18       2.2183      2.00000
     19       2.3656      2.00000
     20       2.4266      2.00000
     21       2.8210      2.00000
     22       2.9763      2.00000
     23       3.1089      2.00000
     24       3.1579      2.00000
     25       3.4494      2.00000
     26       3.4617      2.00000
     27       3.8498      2.00000
     28       3.8955      2.00000
     29       3.9726      2.00000
     30       4.0481      2.00000
     31       4.0861      2.00000
     32       5.2783      2.00000
     33       6.7227      0.00000
     34       7.4124      0.00000
     35       7.5603      0.00000
     36       7.7126      0.00000
     37       7.8324      0.00000
     38       8.1230      0.00000
     39       8.2696      0.00000
     40       8.5159      0.00000
     41       8.5605      0.00000
     42       8.6343      0.00000
     43       8.7051      0.00000
     44       8.7563      0.00000
     45       8.8605      0.00000
     46       8.9465      0.00000
     47       9.2054      0.00000
     48       9.2319      0.00000

 k-point    31 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.2346      2.00000
      2      -5.1443      2.00000
      3      -4.3950      2.00000
      4      -4.2940      2.00000
      5      -4.1588      2.00000
      6      -4.0341      2.00000
      7      -2.2487      2.00000
      8      -2.0884      2.00000
      9      -1.8575      2.00000
     10      -1.7641      2.00000
     11      -0.0482      2.00000
     12      -0.0151      2.00000
     13       0.3282      2.00000
     14       0.3780      2.00000
     15       1.6996      2.00000
     16       1.7651      2.00000
     17       1.7964      2.00000
     18       1.8279      2.00000
     19       1.8882      2.00000
     20       1.9270      2.00000
     21       2.0012      2.00000
     22       2.0735      2.00000
     23       2.1283      2.00000
     24       2.1586      2.00000
     25       3.7319      2.00000
     26       3.7413      2.00000
     27       3.8002      2.00000
     28       3.8308      2.00000
     29       4.1980      2.00000
     30       4.3274      2.00000
     31       4.3947      2.00000
     32       4.5038      2.00000
     33       6.6961      0.00000
     34       6.7621      0.00000
     35       7.8995      0.00000
     36       7.9456      0.00000
     37       8.0327      0.00000
     38       8.0970      0.00000
     39       8.6555      0.00000
     40       8.7056      0.00000
     41       9.6387      0.00000
     42       9.7326      0.00000
     43       9.8464      0.00000
     44       9.9066      0.00000
     45      10.1595      0.00000
     46      10.2490      0.00000
     47      10.3922      0.00000
     48      10.4294      0.00000

 k-point    32 :       0.0000    0.5000    0.5000
  band No.  band energies     occupation 
      1      -5.2801      2.00000
      2      -5.1017      2.00000
      3      -4.3637      2.00000
      4      -4.2197      2.00000
      5      -4.1884      2.00000
      6      -4.1134      2.00000
      7      -2.1121      2.00000
      8      -2.0682      2.00000
      9      -1.9515      2.00000
     10      -1.8728      2.00000
     11      -0.0146      2.00000
     12       0.1827      2.00000
     13       0.2106      2.00000
     14       0.2713      2.00000
     15       1.7726      2.00000
     16       1.7948      2.00000
     17       1.8162      2.00000
     18       1.8507      2.00000
     19       1.8990      2.00000
     20       1.9677      2.00000
     21       1.9718      2.00000
     22       2.0279      2.00000
     23       2.1611      2.00000
     24       2.1810      2.00000
     25       3.6089      2.00000
     26       3.6693      2.00000
     27       3.7519      2.00000
     28       3.8870      2.00000
     29       4.2118      2.00000
     30       4.2718      2.00000
     31       4.3738      2.00000
     32       4.5536      2.00000
     33       6.6923      0.00000
     34       6.7390      0.00000
     35       7.8892      0.00000
     36       7.9570      0.00000
     37       8.0057      0.00000
     38       8.1742      0.00000
     39       8.6842      0.00000
     40       8.8165      0.00000
     41       9.7246      0.00000
     42       9.7777      0.00000
     43       9.8648      0.00000
     44       9.9125      0.00000
     45      10.1076      0.00000
     46      10.2804      0.00000
     47      10.3468      0.00000
     48      10.3872      0.00000

 k-point    33 :       0.5000    0.0000    0.5000
  band No.  band energies     occupation 
      1      -5.2293      2.00000
      2      -5.1550      2.00000
      3      -4.3903      2.00000
      4      -4.2621      2.00000
      5      -4.1648      2.00000
      6      -4.0609      2.00000
      7      -2.1961      2.00000
      8      -2.0396      2.00000
      9      -1.9246      2.00000
     10      -1.8353      2.00000
     11       0.0010      2.00000
     12       0.1038      2.00000
     13       0.2690      2.00000
     14       0.2972      2.00000
     15       1.7521      2.00000
     16       1.7690      2.00000
     17       1.7838      2.00000
     18       1.8675      2.00000
     19       1.8980      2.00000
     20       1.9358      2.00000
     21       1.9536      2.00000
     22       2.0107      2.00000
     23       2.1596      2.00000
     24       2.1981      2.00000
     25       3.6940      2.00000
     26       3.7047      2.00000
     27       3.7696      2.00000
     28       3.8370      2.00000
     29       4.2469      2.00000
     30       4.3225      2.00000
     31       4.3659      2.00000
     32       4.4903      2.00000
     33       6.7078      0.00000
     34       6.7409      0.00000
     35       7.9337      0.00000
     36       7.9806      0.00000
     37       8.0182      0.00000
     38       8.0883      0.00000
     39       8.7068      0.00000
     40       8.7336      0.00000
     41       9.6984      0.00000
     42       9.7654      0.00000
     43       9.8072      0.00000
     44       9.9444      0.00000
     45      10.1666      0.00000
     46      10.2684      0.00000
     47      10.3560      0.00000
     48      10.4372      0.00000

 k-point    34 :      -0.2500    0.5000    0.2500
  band No.  band energies     occupation 
      1      -5.1091      2.00000
      2      -4.9824      2.00000
      3      -4.8738      2.00000
      4      -4.7684      2.00000
      5      -3.3689      2.00000
      6      -3.2054      2.00000
      7      -3.1333      2.00000
      8      -2.9730      2.00000
      9      -1.0654      2.00000
     10      -0.9643      2.00000
     11      -0.8868      2.00000
     12      -0.7641      2.00000
     13       1.1168      2.00000
     14       1.2630      2.00000
     15       1.3669      2.00000
     16       1.3963      2.00000
     17       1.4564      2.00000
     18       1.5081      2.00000
     19       1.5731      2.00000
     20       1.6199      2.00000
     21       2.8131      2.00000
     22       2.8374      2.00000
     23       2.9087      2.00000
     24       3.0310      2.00000
     25       3.0593      2.00000
     26       3.0867      2.00000
     27       3.1720      2.00000
     28       3.2432      2.00000
     29       4.0981      2.00000
     30       4.1987      2.00000
     31       4.3044      2.00000
     32       4.3910      2.00000
     33       7.8784      0.00000
     34       7.9257      0.00000
     35       7.9718      0.00000
     36       8.0760      0.00000
     37       8.3644      0.00000
     38       8.4252      0.00000
     39       8.5327      0.00000
     40       8.5637      0.00000
     41       9.2943      0.00000
     42       9.3145      0.00000
     43       9.3899      0.00000
     44       9.4149      0.00000
     45       9.6730      0.00000
     46       9.7952      0.00000
     47       9.8511      0.00000
     48       9.9404      0.00000

 k-point    35 :       0.2500   -0.2500    0.5000
  band No.  band energies     occupation 
      1      -5.1122      2.00000
      2      -4.9680      2.00000
      3      -4.8837      2.00000
      4      -4.7739      2.00000
      5      -3.3263      2.00000
      6      -3.1958      2.00000
      7      -3.1257      2.00000
      8      -3.0350      2.00000
      9      -1.0776      2.00000
     10      -0.9876      2.00000
     11      -0.8635      2.00000
     12      -0.7459      2.00000
     13       1.1193      2.00000
     14       1.2864      2.00000
     15       1.3696      2.00000
     16       1.3915      2.00000
     17       1.4656      2.00000
     18       1.4951      2.00000
     19       1.5624      2.00000
     20       1.6229      2.00000
     21       2.8370      2.00000
     22       2.8758      2.00000
     23       2.9070      2.00000
     24       2.9875      2.00000
     25       3.0615      2.00000
     26       3.1024      2.00000
     27       3.1796      2.00000
     28       3.1951      2.00000
     29       4.0800      2.00000
     30       4.1774      2.00000
     31       4.2783      2.00000
     32       4.4262      2.00000
     33       7.8983      0.00000
     34       7.9156      0.00000
     35       8.0190      0.00000
     36       8.0742      0.00000
     37       8.3217      0.00000
     38       8.4445      0.00000
     39       8.5286      0.00000
     40       8.5796      0.00000
     41       9.2592      0.00000
     42       9.3441      0.00000
     43       9.4141      0.00000
     44       9.4751      0.00000
     45       9.6824      0.00000
     46       9.7210      0.00000
     47       9.8410      0.00000
     48       9.9320      0.00000

 k-point    36 :       0.5000    0.2500   -0.2500
  band No.  band energies     occupation 
      1      -5.0875      2.00000
      2      -4.9810      2.00000
      3      -4.9020      2.00000
      4      -4.7685      2.00000
      5      -3.3794      2.00000
      6      -3.2099      2.00000
      7      -3.1022      2.00000
      8      -2.9790      2.00000
      9      -1.0903      2.00000
     10      -0.9858      2.00000
     11      -0.8565      2.00000
     12      -0.7390      2.00000
     13       1.1630      2.00000
     14       1.2444      2.00000
     15       1.3381      2.00000
     16       1.3962      2.00000
     17       1.4483      2.00000
     18       1.5036      2.00000
     19       1.5422      2.00000
     20       1.6160      2.00000
     21       2.7790      2.00000
     22       2.8145      2.00000
     23       2.9252      2.00000
     24       2.9948      2.00000
     25       3.0802      2.00000
     26       3.1261      2.00000
     27       3.1924      2.00000
     28       3.2982      2.00000
     29       4.0735      2.00000
     30       4.2162      2.00000
     31       4.2943      2.00000
     32       4.3971      2.00000
     33       7.8151      0.00000
     34       7.9093      0.00000
     35       8.0280      0.00000
     36       8.1087      0.00000
     37       8.3995      0.00000
     38       8.4490      0.00000
     39       8.4864      0.00000
     40       8.5560      0.00000
     41       9.2371      0.00000
     42       9.2719      0.00000
     43       9.3870      0.00000
     44       9.4523      0.00000
     45       9.7415      0.00000
     46       9.7980      0.00000
     47       9.8708      0.00000
     48       9.9291      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
 
 pseudopotential strength for first ion, spin component:            1
 18.443  25.731  -0.002  -0.001   0.000  -0.004  -0.001   0.001
 25.731  35.903  -0.003  -0.001   0.001  -0.005  -0.002   0.001
 -0.002  -0.003   4.182   0.001  -0.000   7.793   0.001  -0.001
 -0.001  -0.001   0.001   4.182  -0.001   0.001   7.793  -0.002
  0.000   0.001  -0.000  -0.001   4.182  -0.001  -0.002   7.793
 -0.004  -0.005   7.793   0.001  -0.001  14.533   0.002  -0.001
 -0.001  -0.002   0.001   7.793  -0.002   0.002  14.533  -0.003
  0.001   0.001  -0.001  -0.002   7.793  -0.001  -0.003  14.533
 total augmentation occupancy for first ion, spin component:            1
  5.598  -2.101  -0.365  -0.195   0.159   0.123   0.066  -0.055
 -2.101   0.906   0.182   0.094  -0.069  -0.058  -0.031   0.024
 -0.365   0.182   2.912   0.164  -0.123  -0.651  -0.046   0.035
 -0.195   0.094   0.164   2.962  -0.273  -0.046  -0.667   0.080
  0.159  -0.069  -0.123  -0.273   2.894   0.035   0.080  -0.644
  0.123  -0.058  -0.651  -0.046   0.035   0.154   0.013  -0.010
  0.066  -0.031  -0.046  -0.667   0.080   0.013   0.159  -0.023
 -0.055   0.024   0.035   0.080  -0.644  -0.010  -0.023   0.152


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


    CHARGE:  cpu time      0.2799: real time      0.2799
    FORLOC:  cpu time      0.0048: real time      0.0048
    FORNL :  cpu time      0.9455: real time      0.9457
    STRESS:  cpu time      2.0390: real time      2.0392
    FORCOR:  cpu time      0.0235: real time      0.0235
    FORHAR:  cpu time      0.0041: real time      0.0040
    MIXING:  cpu time      0.0390: real time      0.0390
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    26.34258    26.34258    26.34258
  Ewald    -606.54133  -604.49067  -601.22102    -1.22715   -14.56201    -3.48595
  Hartree    40.51303    41.10117    41.56354    -0.24254    -1.57694    -0.20263
  E(xc)    -202.08701  -202.09743  -202.13270     0.00565     0.12543     0.04361
  Local    -235.19775  -237.83652  -241.44721     1.43094    15.19121     3.30330
  n-local   620.55681   620.85271   621.59268    -0.17821    -3.01269    -0.92343
  augment   -93.30582   -93.32596   -93.37127     0.00835     0.13305     0.03978
  Kinetic   450.82170   450.79682   450.67738     0.14787     1.80319     0.34917
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       1.10221     1.34269     2.00398    -0.05508    -1.89876    -0.87616
  in kB       5.39806     6.57585     9.81451    -0.26978    -9.29920    -4.29099
  external pressure =        7.26 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      3.75 kB
  total pressure  =     11.01 kB
  Total+kin.    10.772      10.449      11.815       1.471      -9.559      -2.981

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      550.00
  volume of cell :      327.14
      direct lattice vectors                 reciprocal lattice vectors
     0.000000000  5.468925913  5.468925913    -0.091425631  0.091425631  0.091425631
     5.468925913  0.000000000  5.468925913     0.091425631 -0.091425631  0.091425631
     5.468925913  5.468925913  0.000000000     0.091425631  0.091425631 -0.091425631

  length of vectors
     7.734229197  7.734229197  7.734229197     0.158353837  0.158353837  0.158353837


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.261E+01 -.957E+01 -.340E+01   -.188E+01 0.854E+01 0.272E+01   -.159E+01 0.281E+01 0.164E+01   0.833E-04 -.786E-03 0.280E-03
   -.606E+01 -.258E+01 0.108E+02   0.533E+01 0.250E+01 -.974E+01   0.205E+01 0.125E+01 -.259E+01   0.623E-03 0.493E-03 0.640E-03
   -.491E+01 0.907E+00 -.172E+01   0.430E+01 -.873E+00 0.144E+01   0.195E+01 -.193E+00 0.266E+00   0.153E-03 -.601E-03 0.574E-03
   0.136E+01 0.163E+00 0.259E+01   -.944E+00 -.319E-01 -.208E+01   -.153E+01 -.481E+00 -.100E+01   -.277E-04 0.386E-03 -.801E-03
   0.790E+01 0.115E+00 -.138E+01   -.724E+01 0.174E+00 0.132E+01   -.840E+00 -.221E+00 0.136E+00   0.737E-03 0.542E-04 0.966E-03
   0.416E+00 0.345E+01 -.450E+01   -.849E+00 -.303E+01 0.373E+01   0.258E+00 -.898E+00 0.152E+01   -.660E-03 -.635E-03 0.582E-04
   -.788E+01 -.891E+00 -.160E+01   0.710E+01 0.586E+00 0.170E+01   0.284E+01 0.481E+00 -.504E-01   -.633E-03 -.252E-03 -.959E-03
   0.104E+01 0.688E+01 -.152E+01   -.476E+00 -.648E+01 0.159E+01   -.177E+00 -.174E+01 0.348E+00   0.128E-03 0.103E-02 0.163E-03
   0.606E+01 -.528E+01 0.481E+01   -.543E+01 0.440E+01 -.424E+01   -.201E+01 0.140E+01 -.128E+01   -.132E-03 0.569E-03 -.157E-03
   -.761E+01 0.263E+01 0.703E+01   0.672E+01 -.222E+01 -.600E+01   0.260E+01 -.140E+01 -.190E+01   -.533E-03 -.891E-03 -.359E-03
   -.213E+01 0.307E+01 -.570E+01   0.199E+01 -.230E+01 0.512E+01   -.248E+00 -.176E+01 0.140E+01   -.184E-03 0.509E-03 -.491E-03
   -.753E+01 -.299E+01 0.428E+00   0.657E+01 0.247E+01 -.737E+00   0.168E+01 0.116E+01 0.609E+00   0.183E-03 0.292E-03 0.302E-03
   0.175E+01 -.473E+01 -.279E+00   -.158E+01 0.411E+01 0.389E+00   -.440E+00 0.960E+00 -.437E+00   0.491E-03 -.130E-02 -.265E-03
   0.817E+01 0.527E+01 -.131E+01   -.709E+01 -.467E+01 0.106E+01   -.221E+01 -.163E+01 0.725E+00   0.119E-02 0.194E-03 0.841E-03
   0.658E+01 0.592E+01 -.269E+01   -.632E+01 -.514E+01 0.244E+01   -.179E+01 -.128E+01 0.528E+00   0.329E-03 0.956E-03 -.338E-03
   0.303E+00 -.239E+01 -.156E+01   -.195E+00 0.198E+01 0.129E+01   -.611E+00 0.157E+01 0.119E+00   -.162E-02 -.259E-03 -.961E-04
 -----------------------------------------------------------------------------------------------
   0.611E-01 -.201E-01 -.381E-01   -.375E-14 0.888E-15 -.266E-14   -.614E-01 0.204E-01 0.378E-01   0.129E-03 -.242E-03 0.357E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.55053     10.82946      5.45663        -0.858407      1.775934      0.963471
      5.40072      8.10384      2.82348         1.325959      1.177207     -1.571343
      8.19342      5.46655      2.80725         1.344097     -0.160220     -0.007165
      2.83592      2.75930      5.51137        -1.114058     -0.349879     -0.487056
      2.72605      2.74676      0.05394        -0.183570      0.067883      0.084241
      2.75626      5.47413      2.72648        -0.175706     -0.479943      0.753846
      5.38481      2.71939      2.71160         2.051295      0.175864      0.042423
      5.45264      5.58300      5.44479         0.387356     -1.333891      0.415515
      1.46117      1.29516      1.45165        -1.381548      0.524280     -0.708652
      1.29938      4.07773      4.12649         1.703814     -0.995176     -0.876153
      4.16701      1.40559      4.10121        -0.385500     -0.994787      0.816319
      4.10086      4.09759      6.86998         0.722402      0.640291      0.299429
      4.12220      4.09353      1.38278        -0.276948      0.339656     -0.327374
      4.08058      6.90500      4.12927        -1.128358     -1.032254      0.472076
      6.89010      4.12980      4.11619        -1.525692     -0.512006      0.278903
      6.89956      6.78194      6.84025        -0.505300      1.157132     -0.148447
 -----------------------------------------------------------------------------------
    total drift:                               -0.000165      0.000091      0.000033


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -85.90742183 eV

  energy  without entropy=      -85.90742183  energy(sigma->0) =      -85.90742183
 d Force =-0.3013748E-02[-0.804E-02, 0.201E-02]  d Energy =-0.2997769E-02-0.160E-04
 d Force =-0.1057070E+00[-0.125E+00,-0.859E-01]  d Ewald  =-0.1056995E+00-0.745E-05
 


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


    POTLOK:  cpu time      0.3902: real time      0.3902


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


    MLFFLR:  cpu time      0.1963: real time      0.1979
           RANDOM_SEED =             77123               96                0
   IONSTEP:  cpu time      0.0001: real time      0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -85.907422  see above
  kinetic energy EKIN   =         1.146229
  kin. lattice  EKIN_LAT=         0.000000  (temperature  591.17 K)
  nose potential ES     =        -0.000803
  nose kinetic   EPS    =         0.000009
  ---------------------------------------------------
  total energy   ETOTAL =       -84.761986 eV

  maximum distance moved by ions :      0.18E-02

     LOOP+:  cpu time     20.9165: real time     20.9240


--------------------------------------- Ionic step        5  -------------------------------------------


      MLFF:  cpu time      0.0129: real time      0.0134
    WAVPRE:  cpu time      0.2035: real time      0.2036
    FEWALD:  cpu time      0.0111: real time      0.0111
    ORTHCH:  cpu time      0.3448: real time      0.3448
  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:      1.19042     1.39925     2.03624     0.08830    -1.86245    -0.76381
  in kB       5.83008     6.85284     9.97249     0.43245    -9.12136    -3.74076
  external pressure =        7.55 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      3.75 kB
  total pressure  =     11.30 kB
  Total+kin.    11.379      10.539      11.977       2.074      -9.360      -2.397
  volume of cell :      327.14
      direct lattice vectors                 reciprocal lattice vectors
     0.000000000  5.468925913  5.468925913    -0.091425631  0.091425631  0.091425631
     5.468925913  0.000000000  5.468925913     0.091425631 -0.091425631  0.091425631
     5.468925913  5.468925913  0.000000000     0.091425631  0.091425631 -0.091425631

  length of vectors
     7.734229197  7.734229197  7.734229197     0.158353837  0.158353837  0.158353837


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      5.54746     10.82317      5.45608        -0.853589      1.814631      0.930083
      5.40757      8.10957      2.82314         1.218262      1.055883     -1.592590
      8.19862      5.46664      2.81057         1.283293     -0.054614     -0.103018
      2.83614      2.76096      5.50968        -1.158997     -0.389827     -0.435346
      2.73004      2.74730      0.06221        -0.237859      0.047855     -0.040371
      2.74937      5.47080      2.72552        -0.118442     -0.442253      0.749469
      5.38657      2.71817      2.70982         2.099208      0.186412      0.101651
      5.45050      5.58596      5.44291         0.373399     -1.391407      0.390186
      1.45488      1.29312      1.44633        -1.259553      0.471613     -0.622821
      1.29680      4.07106      4.12706         1.768917     -0.900184     -0.843504
      4.16856      1.41289      4.10192        -0.392919     -1.074606      0.838078
      4.10099      4.09718      6.87116         0.738900      0.660502      0.288674
      4.12797      4.08812      1.38582        -0.387340      0.435532     -0.310907
      4.08488      6.90786      4.12646        -1.214976     -1.014344      0.429024
      6.89263      4.13450      4.11464        -1.501539     -0.584696      0.369210
      6.88825      6.78150      6.84002        -0.356765      1.179503     -0.147818
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =       -85.90263450 eV

  ML energy  without entropy=      -85.90263450  ML energy(sigma->0) =      -85.90263450



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


    POTLOK:  cpu time      0.0217: real time      0.0217
    SETDIJ:  cpu time      0.3676: real time      0.3677
     EDDAV:  cpu time      1.9079: real time      1.9082
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.2039: real time      0.2039
    MIXING:  cpu time      0.0284: real time      0.0284
    --------------------------------------------
      LOOP:  cpu time      2.5306: real time      2.5310

 eigenvalue-minimisations  :  3520
 total energy-change (2. order) : 0.7958213E-03  (-0.1617867E-01)
 number of electron      64.0000000 magnetization 
 augmentation part       -3.6733737 magnetization 

 Broyden mixing:
  rms(total) = 0.21758E-01    rms(broyden)= 0.21757E-01
  rms(prec ) = 0.26622E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        26.34258282
  Ewald energy   TEWEN  =     -1812.15620251
  -Hartree energ DENC   =      -123.24814554
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -144.44447421
  PAW double counting   =      6705.54777856    -6425.74289028
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        38.73121865
  atomic energy  EATOM  =      1649.06350649
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -85.90662602 eV

  energy without entropy =      -85.90662602  energy(sigma->0) =      -85.90662602


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




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


    POTLOK:  cpu time      0.0209: real time      0.0210
    SETDIJ:  cpu time      0.3587: real time      0.3588
     EDDAV:  cpu time      2.3250: real time      2.3254
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.2033: real time      0.2034
    MIXING:  cpu time      0.0285: real time      0.0285
    --------------------------------------------
      LOOP:  cpu time      2.9376: real time      2.9382

 eigenvalue-minimisations  :  4552
 total energy-change (2. order) :-0.9902666E-03  (-0.1182751E-02)
 number of electron      64.0000000 magnetization 
 augmentation part       -3.6734370 magnetization 

 Broyden mixing:
  rms(total) = 0.77848E-02    rms(broyden)= 0.77847E-02
  rms(prec ) = 0.12906E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9813
  0.9813

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        26.34258282
  Ewald energy   TEWEN  =     -1812.15620251
  -Hartree energ DENC   =      -123.25285200
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -144.44406564
  PAW double counting   =      6707.48778771    -6427.68323578
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        38.73486263
  atomic energy  EATOM  =      1649.06350649
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -85.90761629 eV

  energy without entropy =      -85.90761629  energy(sigma->0) =      -85.90761629


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




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


    POTLOK:  cpu time      0.0213: real time      0.0214
    SETDIJ:  cpu time      0.3592: real time      0.3592
     EDDAV:  cpu time      2.1481: real time      2.1487
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.2034: real time      0.2035
    MIXING:  cpu time      0.0289: real time      0.0289
    --------------------------------------------
      LOOP:  cpu time      2.7620: real time      2.7628

 eigenvalue-minimisations  :  4136
 total energy-change (2. order) : 0.5926827E-04  (-0.3759009E-04)
 number of electron      64.0000000 magnetization 
 augmentation part       -3.6734482 magnetization 

 Broyden mixing:
  rms(total) = 0.44685E-02    rms(broyden)= 0.44685E-02
  rms(prec ) = 0.68532E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4274
  1.0387  1.8161

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        26.34258282
  Ewald energy   TEWEN  =     -1812.15620251
  -Hartree energ DENC   =      -123.25544044
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -144.44381885
  PAW double counting   =      6707.45616652    -6427.65185875
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        38.73750770
  atomic energy  EATOM  =      1649.06350649
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -85.90755702 eV

  energy without entropy =      -85.90755702  energy(sigma->0) =      -85.90755702


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




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


    POTLOK:  cpu time      0.0210: real time      0.0210
    SETDIJ:  cpu time      0.3597: real time      0.3597
     EDDAV:  cpu time      2.2256: real time      2.2259
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1970: real time      0.1971
    MIXING:  cpu time      0.0290: real time      0.0290
    --------------------------------------------
      LOOP:  cpu time      2.8333: real time      2.8338

 eigenvalue-minimisations  :  4328
 total energy-change (2. order) : 0.8110434E-05  (-0.9707423E-05)
 number of electron      64.0000000 magnetization 
 augmentation part       -3.6734374 magnetization 

 Broyden mixing:
  rms(total) = 0.16486E-02    rms(broyden)= 0.16486E-02
  rms(prec ) = 0.23399E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4981
  2.4275  1.0334  1.0334

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        26.34258282
  Ewald energy   TEWEN  =     -1812.15620251
  -Hartree energ DENC   =      -123.25717297
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -144.44356355
  PAW double counting   =      6707.27469387    -6427.47061216
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        38.73921909
  atomic energy  EATOM  =      1649.06350649
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -85.90754891 eV

  energy without entropy =      -85.90754891  energy(sigma->0) =      -85.90754891


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




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


    POTLOK:  cpu time      0.0210: real time      0.0211
    SETDIJ:  cpu time      0.3595: real time      0.3595
     EDDAV:  cpu time      2.1891: real time      2.1901
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.2037: real time      0.2037
    MIXING:  cpu time      0.0293: real time      0.0293
    --------------------------------------------
      LOOP:  cpu time      2.8037: real time      2.8048

 eigenvalue-minimisations  :  4240
 total energy-change (2. order) :-0.1655464E-05  (-0.1103093E-05)
 number of electron      64.0000000 magnetization 
 augmentation part       -3.6734428 magnetization 

 Broyden mixing:
  rms(total) = 0.81672E-03    rms(broyden)= 0.81672E-03
  rms(prec ) = 0.97259E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4468
  2.5956  1.1645  1.1645  0.8626

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        26.34258282
  Ewald energy   TEWEN  =     -1812.15620251
  -Hartree energ DENC   =      -123.25748531
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -144.44347667
  PAW double counting   =      6707.26790397    -6427.46388719
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        38.73950783
  atomic energy  EATOM  =      1649.06350649
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -85.90755057 eV

  energy without entropy =      -85.90755057  energy(sigma->0) =      -85.90755057


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




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


    POTLOK:  cpu time      0.0210: real time      0.0211
    SETDIJ:  cpu time      0.3592: real time      0.3592
     EDDAV:  cpu time      1.5771: real time      1.5774
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.9585: real time      1.9589

 eigenvalue-minimisations  :  2584
 total energy-change (2. order) : 0.2638848E-07  (-0.8012508E-07)
 number of electron      64.0000000 magnetization 
 augmentation part       -3.6734428 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        26.34258282
  Ewald energy   TEWEN  =     -1812.15620251
  -Hartree energ DENC   =      -123.25752278
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -144.44346461
  PAW double counting   =      6707.25105060    -6427.44704397
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        38.73954343
  atomic energy  EATOM  =      1649.06350649
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -85.90755054 eV

  energy without entropy =      -85.90755054  energy(sigma->0) =      -85.90755054


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




 average (electrostatic) potential at core
  the test charge radii are     0.9892
  (the norm of the test charge is              1.0000)
       1 -83.5188       2 -83.5162       3 -83.4272       4 -83.4281       5 -83.5678
       6 -83.5708       7 -83.4679       8 -83.4728       9 -83.5725      10 -83.4739
      11 -83.4905      12 -83.4750      13 -83.5122      14 -83.5124      15 -83.4986
      16 -83.4311
 
 
 
 E-fermi :   5.9885     XC(G=0):  -9.3263     alpha+bet :-11.7304

 val. band max:        5.7607896992   @ k =   0.0000   0.0000   0.0000
 cond. band min:       6.2125019185   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      0.4517122193
 Fermi energy:         5.9884508259

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.2355      2.00000
      2      -4.0995      2.00000
      3      -3.9992      2.00000
      4      -3.9243      2.00000
      5      -3.8583      2.00000
      6      -2.4765      2.00000
      7      -2.2983      2.00000
      8      -2.2510      2.00000
      9      -2.0768      2.00000
     10      -2.0140      2.00000
     11      -1.8585      2.00000
     12      -1.2987      2.00000
     13      -1.2473      2.00000
     14      -1.1653      2.00000
     15      -1.1292      2.00000
     16       2.6682      2.00000
     17       2.7779      2.00000
     18       2.7888      2.00000
     19       2.8074      2.00000
     20       2.8509      2.00000
     21       2.9036      2.00000
     22       4.1700      2.00000
     23       4.2652      2.00000
     24       4.3409      2.00000
     25       4.3899      2.00000
     26       4.4655      2.00000
     27       4.5053      2.00000
     28       4.5450      2.00000
     29       4.6698      2.00000
     30       5.5859      2.00000
     31       5.6464      2.00000
     32       5.7608      2.00000
     33       6.2125      0.00000
     34       6.2213      0.00000
     35       6.3331      0.00000
     36       6.3639      0.00000
     37       6.4163      0.00000
     38       6.4798      0.00000
     39       7.0478      0.00000
     40       7.0781      0.00000
     41       7.0827      0.00000
     42       7.1360      0.00000
     43       8.0568      0.00000
     44       8.1270      0.00000
     45       8.1961      0.00000
     46       8.7089      0.00000
     47       8.7530      0.00000
     48       8.8071      0.00000

 k-point     2 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.0379      2.00000
      2      -4.6060      2.00000
      3      -3.9786      2.00000
      4      -3.8787      2.00000
      5      -3.7765      2.00000
      6      -3.1582      2.00000
      7      -2.9466      2.00000
      8      -2.8295      2.00000
      9      -1.4235      2.00000
     10      -1.2901      2.00000
     11      -1.1661      2.00000
     12      -1.0408      2.00000
     13      -0.9668      2.00000
     14      -0.8039      2.00000
     15      -0.2009      2.00000
     16       2.1675      2.00000
     17       2.2272      2.00000
     18       2.3406      2.00000
     19       2.8774      2.00000
     20       2.9687      2.00000
     21       3.0071      2.00000
     22       3.2675      2.00000
     23       3.3688      2.00000
     24       3.5148      2.00000
     25       3.9292      2.00000
     26       4.0339      2.00000
     27       4.1157      2.00000
     28       4.2076      2.00000
     29       4.4740      2.00000
     30       4.6040      2.00000
     31       5.3220      2.00000
     32       5.4147      2.00000
     33       6.4214      0.00000
     34       6.4727      0.00000
     35       6.5764      0.00000
     36       7.1453      0.00000
     37       7.4508      0.00000
     38       7.5289      0.00000
     39       7.6411      0.00000
     40       7.6925      0.00000
     41       7.8382      0.00000
     42       7.8524      0.00000
     43       8.0569      0.00000
     44       8.4775      0.00000
     45       8.5943      0.00000
     46       8.8988      0.00000
     47       9.0507      0.00000
     48       9.1231      0.00000

 k-point     3 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -6.0380      2.00000
      2      -4.5782      2.00000
      3      -4.0037      2.00000
      4      -3.8635      2.00000
      5      -3.8092      2.00000
      6      -3.1541      2.00000
      7      -2.9831      2.00000
      8      -2.8304      2.00000
      9      -1.4017      2.00000
     10      -1.2365      2.00000
     11      -1.1512      2.00000
     12      -0.9922      2.00000
     13      -0.9104      2.00000
     14      -0.8527      2.00000
     15      -0.2634      2.00000
     16       2.1305      2.00000
     17       2.2191      2.00000
     18       2.3076      2.00000
     19       2.8733      2.00000
     20       2.9935      2.00000
     21       3.0296      2.00000
     22       3.2201      2.00000
     23       3.3053      2.00000
     24       3.4546      2.00000
     25       3.9268      2.00000
     26       4.0207      2.00000
     27       4.1388      2.00000
     28       4.2250      2.00000
     29       4.5132      2.00000
     30       4.6439      2.00000
     31       5.3294      2.00000
     32       5.4639      2.00000
     33       6.4602      0.00000
     34       6.5301      0.00000
     35       6.5832      0.00000
     36       7.1419      0.00000
     37       7.4667      0.00000
     38       7.5097      0.00000
     39       7.6372      0.00000
     40       7.7152      0.00000
     41       7.8138      0.00000
     42       7.8654      0.00000
     43       8.0874      0.00000
     44       8.4931      0.00000
     45       8.5909      0.00000
     46       8.9536      0.00000
     47       9.0095      0.00000
     48       9.1386      0.00000

 k-point     4 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1      -6.0370      2.00000
      2      -4.5805      2.00000
      3      -3.9842      2.00000
      4      -3.9174      2.00000
      5      -3.7802      2.00000
      6      -3.1016      2.00000
      7      -3.0246      2.00000
      8      -2.8404      2.00000
      9      -1.4169      2.00000
     10      -1.2019      2.00000
     11      -1.1594      2.00000
     12      -0.9551      2.00000
     13      -0.9428      2.00000
     14      -0.8404      2.00000
     15      -0.2793      2.00000
     16       2.1132      2.00000
     17       2.2041      2.00000
     18       2.2994      2.00000
     19       2.9286      2.00000
     20       2.9614      2.00000
     21       3.0194      2.00000
     22       3.1999      2.00000
     23       3.3209      2.00000
     24       3.4664      2.00000
     25       3.9173      2.00000
     26       4.0883      2.00000
     27       4.1345      2.00000
     28       4.1585      2.00000
     29       4.5196      2.00000
     30       4.6416      2.00000
     31       5.3677      2.00000
     32       5.4599      2.00000
     33       6.4687      0.00000
     34       6.5372      0.00000
     35       6.5868      0.00000
     36       7.1726      0.00000
     37       7.4434      0.00000
     38       7.5522      0.00000
     39       7.6042      0.00000
     40       7.7234      0.00000
     41       7.7663      0.00000
     42       7.8515      0.00000
     43       8.0925      0.00000
     44       8.4890      0.00000
     45       8.5957      0.00000
     46       8.9751      0.00000
     47       9.0685      0.00000
     48       9.0941      0.00000

 k-point     5 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1      -6.0385      2.00000
      2      -4.6102      2.00000
      3      -4.0058      2.00000
      4      -3.8603      2.00000
      5      -3.7463      2.00000
      6      -3.1342      2.00000
      7      -2.9969      2.00000
      8      -2.8098      2.00000
      9      -1.4592      2.00000
     10      -1.2963      2.00000
     11      -1.1962      2.00000
     12      -0.9843      2.00000
     13      -0.9453      2.00000
     14      -0.8425      2.00000
     15      -0.1900      2.00000
     16       2.1854      2.00000
     17       2.2230      2.00000
     18       2.3746      2.00000
     19       2.8694      2.00000
     20       2.9558      2.00000
     21       3.0160      2.00000
     22       3.3032      2.00000
     23       3.3573      2.00000
     24       3.5416      2.00000
     25       3.9144      2.00000
     26       3.9919      2.00000
     27       4.0976      2.00000
     28       4.2083      2.00000
     29       4.5032      2.00000
     30       4.5985      2.00000
     31       5.3157      2.00000
     32       5.3882      2.00000
     33       6.4094      0.00000
     34       6.4580      0.00000
     35       6.5683      0.00000
     36       7.1343      0.00000
     37       7.4539      0.00000
     38       7.5674      0.00000
     39       7.6434      0.00000
     40       7.7123      0.00000
     41       7.7632      0.00000
     42       7.8479      0.00000
     43       8.0544      0.00000
     44       8.5179      0.00000
     45       8.6142      0.00000
     46       8.9084      0.00000
     47       9.0474      0.00000
     48       9.1153      0.00000

 k-point     6 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.5138      2.00000
      2      -5.4049      2.00000
      3      -3.8021      2.00000
      4      -3.7160      2.00000
      5      -3.6344      2.00000
      6      -3.5307      2.00000
      7      -3.4197      2.00000
      8      -3.2445      2.00000
      9      -1.0160      2.00000
     10      -0.9283      2.00000
     11      -0.7760      2.00000
     12      -0.7100      2.00000
     13      -0.5744      2.00000
     14      -0.3797      2.00000
     15       1.6329      2.00000
     16       1.7670      2.00000
     17       1.9845      2.00000
     18       2.0768      2.00000
     19       2.0878      2.00000
     20       2.2403      2.00000
     21       2.2653      2.00000
     22       2.4629      2.00000
     23       3.2543      2.00000
     24       3.3715      2.00000
     25       3.3896      2.00000
     26       3.4265      2.00000
     27       3.5886      2.00000
     28       3.6076      2.00000
     29       4.6174      2.00000
     30       4.8151      2.00000
     31       5.0161      2.00000
     32       5.0553      2.00000
     33       6.9400      0.00000
     34       7.0032      0.00000
     35       7.0618      0.00000
     36       7.0879      0.00000
     37       7.2549      0.00000
     38       7.2715      0.00000
     39       7.5121      0.00000
     40       7.5827      0.00000
     41       8.8335      0.00000
     42       8.9945      0.00000
     43       9.2142      0.00000
     44       9.2969      0.00000
     45       9.8348      0.00000
     46       9.9260      0.00000
     47       9.9661      0.00000
     48      10.0671      0.00000

 k-point     7 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.5483      2.00000
      2      -5.3502      2.00000
      3      -3.8361      2.00000
      4      -3.7263      2.00000
      5      -3.6381      2.00000
      6      -3.4922      2.00000
      7      -3.4047      2.00000
      8      -3.3338      2.00000
      9      -0.9337      2.00000
     10      -0.8863      2.00000
     11      -0.7870      2.00000
     12      -0.5845      2.00000
     13      -0.5271      2.00000
     14      -0.4434      2.00000
     15       1.5662      2.00000
     16       1.7341      2.00000
     17       1.9403      2.00000
     18       2.0242      2.00000
     19       2.0767      2.00000
     20       2.1705      2.00000
     21       2.1893      2.00000
     22       2.3843      2.00000
     23       3.1907      2.00000
     24       3.4023      2.00000
     25       3.4794      2.00000
     26       3.5182      2.00000
     27       3.5676      2.00000
     28       3.6060      2.00000
     29       4.6891      2.00000
     30       4.8883      2.00000
     31       4.9286      2.00000
     32       5.1150      2.00000
     33       6.9419      0.00000
     34       7.0773      0.00000
     35       7.0934      0.00000
     36       7.1724      0.00000
     37       7.2699      0.00000
     38       7.2751      0.00000
     39       7.4656      0.00000
     40       7.6993      0.00000
     41       8.8907      0.00000
     42       9.0372      0.00000
     43       9.1457      0.00000
     44       9.3340      0.00000
     45       9.8524      0.00000
     46       9.8915      0.00000
     47       9.9005      0.00000
     48      10.0559      0.00000

 k-point     8 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1      -5.5264      2.00000
      2      -5.3756      2.00000
      3      -3.8189      2.00000
      4      -3.7664      2.00000
      5      -3.5689      2.00000
      6      -3.5410      2.00000
      7      -3.4221      2.00000
      8      -3.3131      2.00000
      9      -1.0483      2.00000
     10      -0.7605      2.00000
     11      -0.7123      2.00000
     12      -0.5993      2.00000
     13      -0.5684      2.00000
     14      -0.4351      2.00000
     15       1.5252      2.00000
     16       1.6958      2.00000
     17       1.9452      2.00000
     18       2.0003      2.00000
     19       2.0374      2.00000
     20       2.1492      2.00000
     21       2.2471      2.00000
     22       2.3821      2.00000
     23       3.3379      2.00000
     24       3.3716      2.00000
     25       3.4564      2.00000
     26       3.4821      2.00000
     27       3.5556      2.00000
     28       3.6085      2.00000
     29       4.6858      2.00000
     30       4.8335      2.00000
     31       5.0429      2.00000
     32       5.0898      2.00000
     33       6.9984      0.00000
     34       7.0631      0.00000
     35       7.0853      0.00000
     36       7.1728      0.00000
     37       7.2597      0.00000
     38       7.2961      0.00000
     39       7.5429      0.00000
     40       7.6169      0.00000
     41       8.8809      0.00000
     42       9.0056      0.00000
     43       9.2290      0.00000
     44       9.3000      0.00000
     45       9.8209      0.00000
     46       9.9057      0.00000
     47       9.9914      0.00000
     48      10.0385      0.00000

 k-point     9 :       0.5000    0.5000    0.5000
  band No.  band energies     occupation 
      1      -5.5218      2.00000
      2      -5.4000      2.00000
      3      -3.8746      2.00000
      4      -3.6398      2.00000
      5      -3.5503      2.00000
      6      -3.5347      2.00000
      7      -3.4332      2.00000
      8      -3.2987      2.00000
      9      -1.1002      2.00000
     10      -0.9220      2.00000
     11      -0.7891      2.00000
     12      -0.6161      2.00000
     13      -0.5783      2.00000
     14      -0.4444      2.00000
     15       1.6751      2.00000
     16       1.7955      2.00000
     17       2.0153      2.00000
     18       2.1030      2.00000
     19       2.1625      2.00000
     20       2.2012      2.00000
     21       2.3171      2.00000
     22       2.3924      2.00000
     23       3.2550      2.00000
     24       3.3981      2.00000
     25       3.4158      2.00000
     26       3.4196      2.00000
     27       3.4798      2.00000
     28       3.5801      2.00000
     29       4.6833      2.00000
     30       4.8336      2.00000
     31       4.9801      2.00000
     32       5.0038      2.00000
     33       6.8989      0.00000
     34       6.9976      0.00000
     35       7.0291      0.00000
     36       7.1064      0.00000
     37       7.1948      0.00000
     38       7.2957      0.00000
     39       7.4916      0.00000
     40       7.6038      0.00000
     41       8.8625      0.00000
     42       9.0137      0.00000
     43       9.1966      0.00000
     44       9.2584      0.00000
     45       9.8625      0.00000
     46       9.8982      0.00000
     47       9.9787      0.00000
     48      10.1390      0.00000

 k-point    10 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.9704      2.00000
      2      -4.3159      2.00000
      3      -4.1561      2.00000
      4      -4.0716      2.00000
      5      -3.9613      2.00000
      6      -3.8166      2.00000
      7      -2.3550      2.00000
      8      -2.1379      2.00000
      9      -2.0032      2.00000
     10      -1.8070      2.00000
     11      -0.8711      2.00000
     12      -0.7694      2.00000
     13      -0.5954      2.00000
     14      -0.4841      2.00000
     15      -0.0736      2.00000
     16       2.1328      2.00000
     17       2.2139      2.00000
     18       2.2721      2.00000
     19       2.3680      2.00000
     20       2.9602      2.00000
     21       3.0396      2.00000
     22       3.0525      2.00000
     23       3.1599      2.00000
     24       3.2459      2.00000
     25       3.3759      2.00000
     26       4.1036      2.00000
     27       4.2750      2.00000
     28       4.3929      2.00000
     29       4.4884      2.00000
     30       4.5846      2.00000
     31       4.8566      2.00000
     32       4.8928      2.00000
     33       6.2261      0.00000
     34       7.1038      0.00000
     35       7.3711      0.00000
     36       7.4510      0.00000
     37       7.5019      0.00000
     38       7.6600      0.00000
     39       7.7571      0.00000
     40       7.8518      0.00000
     41       7.8989      0.00000
     42       7.9448      0.00000
     43       8.0132      0.00000
     44       9.0445      0.00000
     45       9.0722      0.00000
     46       9.1448      0.00000
     47       9.2367      0.00000
     48       9.2755      0.00000

 k-point    11 :       0.0000    0.2500    0.2500
  band No.  band energies     occupation 
      1      -5.9721      2.00000
      2      -4.2628      2.00000
      3      -4.1623      2.00000
      4      -4.0885      2.00000
      5      -4.0056      2.00000
      6      -3.8151      2.00000
      7      -2.1960      2.00000
      8      -2.1331      2.00000
      9      -2.0397      2.00000
     10      -1.9651      2.00000
     11      -0.8097      2.00000
     12      -0.6871      2.00000
     13      -0.6515      2.00000
     14      -0.5873      2.00000
     15      -0.0129      2.00000
     16       2.2036      2.00000
     17       2.2346      2.00000
     18       2.2792      2.00000
     19       2.3044      2.00000
     20       2.9795      2.00000
     21       3.0450      2.00000
     22       3.0788      2.00000
     23       3.1829      2.00000
     24       3.2485      2.00000
     25       3.2978      2.00000
     26       4.2008      2.00000
     27       4.2763      2.00000
     28       4.3256      2.00000
     29       4.3524      2.00000
     30       4.5359      2.00000
     31       4.8527      2.00000
     32       4.9565      2.00000
     33       6.2229      0.00000
     34       7.1195      0.00000
     35       7.3949      0.00000
     36       7.4521      0.00000
     37       7.5665      0.00000
     38       7.6004      0.00000
     39       7.7566      0.00000
     40       7.8725      0.00000
     41       7.8976      0.00000
     42       7.9664      0.00000
     43       8.0550      0.00000
     44       9.0612      0.00000
     45       9.1128      0.00000
     46       9.1836      0.00000
     47       9.2390      0.00000
     48       9.2810      0.00000

 k-point    12 :       0.2500    0.0000    0.2500
  band No.  band energies     occupation 
      1      -5.9708      2.00000
      2      -4.2854      2.00000
      3      -4.1825      2.00000
      4      -4.0501      2.00000
      5      -4.0068      2.00000
      6      -3.8032      2.00000
      7      -2.2722      2.00000
      8      -2.1290      2.00000
      9      -2.0164      2.00000
     10      -1.9201      2.00000
     11      -0.8183      2.00000
     12      -0.7154      2.00000
     13      -0.6199      2.00000
     14      -0.5411      2.00000
     15      -0.0559      2.00000
     16       2.1718      2.00000
     17       2.2163      2.00000
     18       2.2867      2.00000
     19       2.3220      2.00000
     20       2.9584      2.00000
     21       3.0263      2.00000
     22       3.1020      2.00000
     23       3.1666      2.00000
     24       3.2389      2.00000
     25       3.3453      2.00000
     26       4.1664      2.00000
     27       4.2869      2.00000
     28       4.3294      2.00000
     29       4.4136      2.00000
     30       4.5623      2.00000
     31       4.8766      2.00000
     32       4.9006      2.00000
     33       6.2261      0.00000
     34       7.1171      0.00000
     35       7.3938      0.00000
     36       7.4537      0.00000
     37       7.5374      0.00000
     38       7.6431      0.00000
     39       7.7372      0.00000
     40       7.8772      0.00000
     41       7.9276      0.00000
     42       7.9601      0.00000
     43       8.0036      0.00000
     44       9.0581      0.00000
     45       9.1043      0.00000
     46       9.1400      0.00000
     47       9.2250      0.00000
     48       9.2937      0.00000

 k-point    13 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.5206      2.00000
      2      -5.0328      2.00000
      3      -4.4712      2.00000
      4      -4.1625      2.00000
      5      -3.9564      2.00000
      6      -3.3624      2.00000
      7      -2.9032      2.00000
      8      -2.7130      2.00000
      9      -1.3802      2.00000
     10      -1.2249      2.00000
     11      -0.9602      2.00000
     12      -0.3555      2.00000
     13       0.0092      2.00000
     14       0.6547      2.00000
     15       1.0621      2.00000
     16       1.5906      2.00000
     17       1.6471      2.00000
     18       1.7043      2.00000
     19       2.2470      2.00000
     20       2.3962      2.00000
     21       2.5429      2.00000
     22       2.6480      2.00000
     23       2.7458      2.00000
     24       3.0610      2.00000
     25       3.3085      2.00000
     26       3.4543      2.00000
     27       3.6212      2.00000
     28       3.7835      2.00000
     29       3.8251      2.00000
     30       4.3494      2.00000
     31       4.4053      2.00000
     32       4.9207      2.00000
     33       6.9349      0.00000
     34       7.3963      0.00000
     35       7.6859      0.00000
     36       7.8525      0.00000
     37       8.0177      0.00000
     38       8.2152      0.00000
     39       8.2958      0.00000
     40       8.4812      0.00000
     41       8.5886      0.00000
     42       9.0133      0.00000
     43       9.1054      0.00000
     44       9.2322      0.00000
     45       9.3490      0.00000
     46       9.4218      0.00000
     47       9.7787      0.00000
     48       9.9960      0.00000

 k-point    14 :       0.0000    0.5000    0.2500
  band No.  band energies     occupation 
      1      -5.5317      2.00000
      2      -4.9948      2.00000
      3      -4.4832      2.00000
      4      -4.1432      2.00000
      5      -4.0188      2.00000
      6      -3.3363      2.00000
      7      -2.8534      2.00000
      8      -2.7971      2.00000
      9      -1.3058      2.00000
     10      -1.2487      2.00000
     11      -1.0114      2.00000
     12      -0.1325      2.00000
     13      -0.0868      2.00000
     14       0.6742      2.00000
     15       0.9900      2.00000
     16       1.5976      2.00000
     17       1.6195      2.00000
     18       1.6842      2.00000
     19       2.3017      2.00000
     20       2.3814      2.00000
     21       2.4379      2.00000
     22       2.7196      2.00000
     23       2.7533      2.00000
     24       2.9684      2.00000
     25       3.2992      2.00000
     26       3.4444      2.00000
     27       3.6592      2.00000
     28       3.7231      2.00000
     29       3.8247      2.00000
     30       4.3598      2.00000
     31       4.4102      2.00000
     32       4.9817      2.00000
     33       6.9663      0.00000
     34       7.4773      0.00000
     35       7.6541      0.00000
     36       7.9155      0.00000
     37       8.0588      0.00000
     38       8.2424      0.00000
     39       8.4097      0.00000
     40       8.4633      0.00000
     41       8.5767      0.00000
     42       8.9554      0.00000
     43       9.0978      0.00000
     44       9.1915      0.00000
     45       9.2921      0.00000
     46       9.5263      0.00000
     47       9.8203      0.00000
     48       9.8908      0.00000

 k-point    15 :       0.2500    0.0000    0.5000
  band No.  band energies     occupation 
      1      -5.5218      2.00000
      2      -5.0080      2.00000
      3      -4.5161      2.00000
      4      -4.0797      2.00000
      5      -4.0254      2.00000
      6      -3.3745      2.00000
      7      -2.8755      2.00000
      8      -2.7601      2.00000
      9      -1.3696      2.00000
     10      -1.2225      2.00000
     11      -0.9045      2.00000
     12      -0.2181      2.00000
     13      -0.0756      2.00000
     14       0.7250      2.00000
     15       0.9811      2.00000
     16       1.5587      2.00000
     17       1.6217      2.00000
     18       1.6822      2.00000
     19       2.2346      2.00000
     20       2.3520      2.00000
     21       2.4456      2.00000
     22       2.6897      2.00000
     23       2.7649      2.00000
     24       2.9738      2.00000
     25       3.3377      2.00000
     26       3.4638      2.00000
     27       3.6866      2.00000
     28       3.7537      2.00000
     29       3.8433      2.00000
     30       4.3275      2.00000
     31       4.4908      2.00000
     32       4.9225      2.00000
     33       6.9525      0.00000
     34       7.4427      0.00000
     35       7.6551      0.00000
     36       7.9881      0.00000
     37       8.0298      0.00000
     38       8.2307      0.00000
     39       8.3840      0.00000
     40       8.4788      0.00000
     41       8.5619      0.00000
     42       9.0715      0.00000
     43       9.1158      0.00000
     44       9.2118      0.00000
     45       9.3223      0.00000
     46       9.4841      0.00000
     47       9.7909      0.00000
     48       9.8484      0.00000

 k-point    16 :       0.2500    0.2500   -0.2500
  band No.  band energies     occupation 
      1      -5.5204      2.00000
      2      -5.0124      2.00000
      3      -4.5075      2.00000
      4      -4.1411      2.00000
      5      -3.9473      2.00000
      6      -3.4149      2.00000
      7      -2.8862      2.00000
      8      -2.7314      2.00000
      9      -1.3739      2.00000
     10      -1.1819      2.00000
     11      -0.9071      2.00000
     12      -0.3293      2.00000
     13      -0.0032      2.00000
     14       0.7283      2.00000
     15       0.9924      2.00000
     16       1.5222      2.00000
     17       1.6010      2.00000
     18       1.7678      2.00000
     19       2.1477      2.00000
     20       2.3472      2.00000
     21       2.4716      2.00000
     22       2.6609      2.00000
     23       2.7735      2.00000
     24       2.9753      2.00000
     25       3.3436      2.00000
     26       3.4618      2.00000
     27       3.6811      2.00000
     28       3.8147      2.00000
     29       3.8667      2.00000
     30       4.3412      2.00000
     31       4.4798      2.00000
     32       4.9135      2.00000
     33       6.9441      0.00000
     34       7.4072      0.00000
     35       7.6977      0.00000
     36       7.8952      0.00000
     37       8.0457      0.00000
     38       8.2321      0.00000
     39       8.3538      0.00000
     40       8.4860      0.00000
     41       8.6021      0.00000
     42       9.0273      0.00000
     43       9.1145      0.00000
     44       9.2775      0.00000
     45       9.3892      0.00000
     46       9.4247      0.00000
     47       9.7275      0.00000
     48       9.9270      0.00000

 k-point    17 :       0.5000    0.2500    0.5000
  band No.  band energies     occupation 
      1      -5.5235      2.00000
      2      -5.0308      2.00000
      3      -4.4826      2.00000
      4      -4.1419      2.00000
      5      -3.9564      2.00000
      6      -3.3671      2.00000
      7      -2.8508      2.00000
      8      -2.7624      2.00000
      9      -1.3829      2.00000
     10      -1.2674      2.00000
     11      -0.9500      2.00000
     12      -0.2936      2.00000
     13      -0.0770      2.00000
     14       0.6766      2.00000
     15       1.0734      2.00000
     16       1.6086      2.00000
     17       1.6822      2.00000
     18       1.7225      2.00000
     19       2.2915      2.00000
     20       2.3892      2.00000
     21       2.5258      2.00000
     22       2.6438      2.00000
     23       2.7285      2.00000
     24       3.0511      2.00000
     25       3.3221      2.00000
     26       3.4321      2.00000
     27       3.6682      2.00000
     28       3.7646      2.00000
     29       3.7738      2.00000
     30       4.3498      2.00000
     31       4.4007      2.00000
     32       4.8856      2.00000
     33       6.9213      0.00000
     34       7.3590      0.00000
     35       7.6859      0.00000
     36       7.8720      0.00000
     37       8.0225      0.00000
     38       8.2032      0.00000
     39       8.3716      0.00000
     40       8.4153      0.00000
     41       8.6291      0.00000
     42       9.0099      0.00000
     43       9.1359      0.00000
     44       9.2203      0.00000
     45       9.3255      0.00000
     46       9.4537      0.00000
     47       9.8219      0.00000
     48       9.9674      0.00000

 k-point    18 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.5258      2.00000
      2      -5.0031      2.00000
      3      -4.4987      2.00000
      4      -4.1586      2.00000
      5      -3.9522      2.00000
      6      -3.3970      2.00000
      7      -2.8693      2.00000
      8      -2.7583      2.00000
      9      -1.3611      2.00000
     10      -1.1831      2.00000
     11      -0.9158      2.00000
     12      -0.3542      2.00000
     13      -0.0007      2.00000
     14       0.7165      2.00000
     15       1.0109      2.00000
     16       1.5604      2.00000
     17       1.6247      2.00000
     18       1.7346      2.00000
     19       2.1900      2.00000
     20       2.3241      2.00000
     21       2.4694      2.00000
     22       2.6625      2.00000
     23       2.7683      2.00000
     24       2.9832      2.00000
     25       3.3036      2.00000
     26       3.4709      2.00000
     27       3.6843      2.00000
     28       3.8031      2.00000
     29       3.8645      2.00000
     30       4.3452      2.00000
     31       4.4981      2.00000
     32       4.8928      2.00000
     33       6.9440      0.00000
     34       7.4093      0.00000
     35       7.6687      0.00000
     36       7.9054      0.00000
     37       8.0521      0.00000
     38       8.2294      0.00000
     39       8.3074      0.00000
     40       8.4416      0.00000
     41       8.6851      0.00000
     42       8.9822      0.00000
     43       9.1518      0.00000
     44       9.2734      0.00000
     45       9.3413      0.00000
     46       9.4531      0.00000
     47       9.7415      0.00000
     48       9.9662      0.00000

 k-point    19 :       0.2500   -0.2500   -0.2500
  band No.  band energies     occupation 
      1      -5.5253      2.00000
      2      -5.0225      2.00000
      3      -4.5094      2.00000
      4      -4.0849      2.00000
      5      -3.9640      2.00000
      6      -3.4338      2.00000
      7      -2.8471      2.00000
      8      -2.7354      2.00000
      9      -1.3630      2.00000
     10      -1.2885      2.00000
     11      -0.8810      2.00000
     12      -0.3176      2.00000
     13      -0.1498      2.00000
     14       0.7445      2.00000
     15       1.0632      2.00000
     16       1.5634      2.00000
     17       1.6859      2.00000
     18       1.7959      2.00000
     19       2.2493      2.00000
     20       2.3393      2.00000
     21       2.4967      2.00000
     22       2.6700      2.00000
     23       2.7318      2.00000
     24       3.0195      2.00000
     25       3.3599      2.00000
     26       3.3886      2.00000
     27       3.6755      2.00000
     28       3.7500      2.00000
     29       3.9222      2.00000
     30       4.2455      2.00000
     31       4.4673      2.00000
     32       4.8495      2.00000
     33       6.8899      0.00000
     34       7.3245      0.00000
     35       7.6869      0.00000
     36       7.9302      0.00000
     37       8.0822      0.00000
     38       8.1996      0.00000
     39       8.3551      0.00000
     40       8.4377      0.00000
     41       8.5815      0.00000
     42       9.0541      0.00000
     43       9.1624      0.00000
     44       9.2745      0.00000
     45       9.3472      0.00000
     46       9.4873      0.00000
     47       9.8037      0.00000
     48       9.9464      0.00000

 k-point    20 :       0.5000    0.5000    0.2500
  band No.  band energies     occupation 
      1      -5.5234      2.00000
      2      -5.0277      2.00000
      3      -4.4928      2.00000
      4      -4.1422      2.00000
      5      -3.9459      2.00000
      6      -3.3626      2.00000
      7      -2.8912      2.00000
      8      -2.7356      2.00000
      9      -1.3787      2.00000
     10      -1.2081      2.00000
     11      -0.9948      2.00000
     12      -0.3539      2.00000
     13      -0.0156      2.00000
     14       0.6571      2.00000
     15       1.0740      2.00000
     16       1.5800      2.00000
     17       1.6740      2.00000
     18       1.7655      2.00000
     19       2.2639      2.00000
     20       2.4054      2.00000
     21       2.5143      2.00000
     22       2.6406      2.00000
     23       2.7270      2.00000
     24       3.0566      2.00000
     25       3.2795      2.00000
     26       3.4854      2.00000
     27       3.6275      2.00000
     28       3.7720      2.00000
     29       3.8355      2.00000
     30       4.3650      2.00000
     31       4.3778      2.00000
     32       4.9063      2.00000
     33       6.9290      0.00000
     34       7.3902      0.00000
     35       7.6282      0.00000
     36       7.8759      0.00000
     37       8.0199      0.00000
     38       8.1669      0.00000
     39       8.2768      0.00000
     40       8.4997      0.00000
     41       8.5955      0.00000
     42       8.9969      0.00000
     43       9.1343      0.00000
     44       9.2210      0.00000
     45       9.3774      0.00000
     46       9.4439      0.00000
     47       9.7857      0.00000
     48       9.9997      0.00000

 k-point    21 :       0.0000    0.2500    0.5000
  band No.  band energies     occupation 
      1      -5.5257      2.00000
      2      -5.0088      2.00000
      3      -4.4760      2.00000
      4      -4.1416      2.00000
      5      -4.0172      2.00000
      6      -3.3395      2.00000
      7      -2.8615      2.00000
      8      -2.7945      2.00000
      9      -1.2878      2.00000
     10      -1.2374      2.00000
     11      -1.0237      2.00000
     12      -0.1400      2.00000
     13      -0.0879      2.00000
     14       0.7042      2.00000
     15       0.9750      2.00000
     16       1.5624      2.00000
     17       1.6060      2.00000
     18       1.7113      2.00000
     19       2.3124      2.00000
     20       2.3705      2.00000
     21       2.4183      2.00000
     22       2.7139      2.00000
     23       2.7311      2.00000
     24       2.9551      2.00000
     25       3.3296      2.00000
     26       3.4739      2.00000
     27       3.6613      2.00000
     28       3.7369      2.00000
     29       3.8026      2.00000
     30       4.3896      2.00000
     31       4.4060      2.00000
     32       4.9725      2.00000
     33       6.9710      0.00000
     34       7.4518      0.00000
     35       7.7173      0.00000
     36       7.9861      0.00000
     37       7.9980      0.00000
     38       8.2492      0.00000
     39       8.3866      0.00000
     40       8.4608      0.00000
     41       8.5380      0.00000
     42       9.0130      0.00000
     43       9.0747      0.00000
     44       9.1797      0.00000
     45       9.2909      0.00000
     46       9.5405      0.00000
     47       9.8053      0.00000
     48       9.8774      0.00000

 k-point    22 :      -0.2500    0.2500   -0.2500
  band No.  band energies     occupation 
      1      -5.5266      2.00000
      2      -5.0003      2.00000
      3      -4.5103      2.00000
      4      -4.1430      2.00000
      5      -3.9515      2.00000
      6      -3.4032      2.00000
      7      -2.8888      2.00000
      8      -2.7356      2.00000
      9      -1.3603      2.00000
     10      -1.2279      2.00000
     11      -0.8884      2.00000
     12      -0.2981      2.00000
     13      -0.0579      2.00000
     14       0.7393      2.00000
     15       1.0038      2.00000
     16       1.5740      2.00000
     17       1.6169      2.00000
     18       1.7395      2.00000
     19       2.2089      2.00000
     20       2.3081      2.00000
     21       2.4627      2.00000
     22       2.6754      2.00000
     23       2.7532      2.00000
     24       2.9895      2.00000
     25       3.3189      2.00000
     26       3.4555      2.00000
     27       3.6977      2.00000
     28       3.8181      2.00000
     29       3.8598      2.00000
     30       4.2876      2.00000
     31       4.4866      2.00000
     32       4.8941      2.00000
     33       6.9199      0.00000
     34       7.4394      0.00000
     35       7.6545      0.00000
     36       7.9100      0.00000
     37       8.0554      0.00000
     38       8.2522      0.00000
     39       8.3792      0.00000
     40       8.4928      0.00000
     41       8.6102      0.00000
     42       9.0444      0.00000
     43       9.1419      0.00000
     44       9.2309      0.00000
     45       9.3245      0.00000
     46       9.5240      0.00000
     47       9.7445      0.00000
     48       9.9418      0.00000

 k-point    23 :       0.2500    0.5000    0.5000
  band No.  band energies     occupation 
      1      -5.5279      2.00000
      2      -5.0203      2.00000
      3      -4.5139      2.00000
      4      -4.0794      2.00000
      5      -3.9654      2.00000
      6      -3.4143      2.00000
      7      -2.8662      2.00000
      8      -2.7269      2.00000
      9      -1.3884      2.00000
     10      -1.2908      2.00000
     11      -0.8764      2.00000
     12      -0.3187      2.00000
     13      -0.1556      2.00000
     14       0.7330      2.00000
     15       1.0734      2.00000
     16       1.5954      2.00000
     17       1.7056      2.00000
     18       1.7634      2.00000
     19       2.3076      2.00000
     20       2.3587      2.00000
     21       2.4857      2.00000
     22       2.6684      2.00000
     23       2.7077      2.00000
     24       3.0561      2.00000
     25       3.3357      2.00000
     26       3.4110      2.00000
     27       3.6627      2.00000
     28       3.7120      2.00000
     29       3.8695      2.00000
     30       4.2844      2.00000
     31       4.4731      2.00000
     32       4.8348      2.00000
     33       6.8811      0.00000
     34       7.3396      0.00000
     35       7.6520      0.00000
     36       7.9221      0.00000
     37       8.0488      0.00000
     38       8.1982      0.00000
     39       8.3512      0.00000
     40       8.4640      0.00000
     41       8.5616      0.00000
     42       9.0700      0.00000
     43       9.1994      0.00000
     44       9.2586      0.00000
     45       9.3272      0.00000
     46       9.4639      0.00000
     47       9.8313      0.00000
     48       9.9489      0.00000

 k-point    24 :       0.5000    0.0000    0.2500
  band No.  band energies     occupation 
      1      -5.5221      2.00000
      2      -5.0265      2.00000
      3      -4.4957      2.00000
      4      -4.0848      2.00000
      5      -4.0215      2.00000
      6      -3.3547      2.00000
      7      -2.8536      2.00000
      8      -2.7653      2.00000
      9      -1.3555      2.00000
     10      -1.2462      2.00000
     11      -1.0033      2.00000
     12      -0.2463      2.00000
     13      -0.0657      2.00000
     14       0.6681      2.00000
     15       1.0418      2.00000
     16       1.5709      2.00000
     17       1.6577      2.00000
     18       1.7663      2.00000
     19       2.2781      2.00000
     20       2.3862      2.00000
     21       2.5107      2.00000
     22       2.6722      2.00000
     23       2.7283      2.00000
     24       3.0241      2.00000
     25       3.2608      2.00000
     26       3.4804      2.00000
     27       3.6723      2.00000
     28       3.7570      2.00000
     29       3.8275      2.00000
     30       4.3530      2.00000
     31       4.3728      2.00000
     32       4.9201      2.00000
     33       6.9423      0.00000
     34       7.4276      0.00000
     35       7.6836      0.00000
     36       7.8810      0.00000
     37       7.9878      0.00000
     38       8.1886      0.00000
     39       8.3419      0.00000
     40       8.4687      0.00000
     41       8.5887      0.00000
     42       9.0271      0.00000
     43       9.0787      0.00000
     44       9.1836      0.00000
     45       9.3411      0.00000
     46       9.4927      0.00000
     47       9.8385      0.00000
     48       9.9481      0.00000

 k-point    25 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7158      2.00000
      2      -4.7721      2.00000
      3      -4.6511      2.00000
      4      -3.8222      2.00000
      5      -3.6869      2.00000
      6      -3.4023      2.00000
      7      -3.3180      2.00000
      8      -2.5496      2.00000
      9      -1.5884      2.00000
     10      -1.1646      2.00000
     11      -1.0349      2.00000
     12      -0.4925      2.00000
     13      -0.1220      2.00000
     14       0.3490      2.00000
     15       0.4410      2.00000
     16       1.4108      2.00000
     17       2.1303      2.00000
     18       2.1764      2.00000
     19       2.2816      2.00000
     20       2.4380      2.00000
     21       2.8051      2.00000
     22       2.8912      2.00000
     23       2.9996      2.00000
     24       3.2081      2.00000
     25       3.4914      2.00000
     26       3.5360      2.00000
     27       3.7387      2.00000
     28       3.8225      2.00000
     29       3.9685      2.00000
     30       4.1201      2.00000
     31       4.2628      2.00000
     32       5.3637      2.00000
     33       6.7940      0.00000
     34       7.3644      0.00000
     35       7.6264      0.00000
     36       7.7345      0.00000
     37       7.8727      0.00000
     38       8.1913      0.00000
     39       8.2445      0.00000
     40       8.4973      0.00000
     41       8.5574      0.00000
     42       8.6157      0.00000
     43       8.7005      0.00000
     44       8.7473      0.00000
     45       8.8959      0.00000
     46       8.9629      0.00000
     47       9.2018      0.00000
     48       9.2393      0.00000

 k-point    26 :       0.0000   -0.2500    0.2500
  band No.  band energies     occupation 
      1      -5.7127      2.00000
      2      -4.7902      2.00000
      3      -4.6209      2.00000
      4      -3.8381      2.00000
      5      -3.6679      2.00000
      6      -3.4068      2.00000
      7      -3.3814      2.00000
      8      -2.5204      2.00000
      9      -1.6273      2.00000
     10      -1.0940      2.00000
     11      -1.0297      2.00000
     12      -0.2779      2.00000
     13      -0.2333      2.00000
     14       0.3084      2.00000
     15       0.4294      2.00000
     16       1.3672      2.00000
     17       2.0635      2.00000
     18       2.1557      2.00000
     19       2.2873      2.00000
     20       2.3964      2.00000
     21       2.7738      2.00000
     22       2.8668      2.00000
     23       2.9730      2.00000
     24       3.2481      2.00000
     25       3.5029      2.00000
     26       3.5613      2.00000
     27       3.7602      2.00000
     28       3.8218      2.00000
     29       3.9890      2.00000
     30       4.1037      2.00000
     31       4.2535      2.00000
     32       5.4478      2.00000
     33       6.8671      0.00000
     34       7.4935      0.00000
     35       7.5584      0.00000
     36       7.7799      0.00000
     37       7.8789      0.00000
     38       8.1729      0.00000
     39       8.2273      0.00000
     40       8.4704      0.00000
     41       8.5200      0.00000
     42       8.6811      0.00000
     43       8.7296      0.00000
     44       8.7581      0.00000
     45       8.8588      0.00000
     46       8.9990      0.00000
     47       9.2344      0.00000
     48       9.3052      0.00000

 k-point    27 :       0.2500    0.0000   -0.2500
  band No.  band energies     occupation 
      1      -5.7130      2.00000
      2      -4.7608      2.00000
      3      -4.6806      2.00000
      4      -3.7576      2.00000
      5      -3.7014      2.00000
      6      -3.4283      2.00000
      7      -3.3364      2.00000
      8      -2.5422      2.00000
      9      -1.5892      2.00000
     10      -1.1753      2.00000
     11      -1.0428      2.00000
     12      -0.3803      2.00000
     13      -0.1974      2.00000
     14       0.3459      2.00000
     15       0.4427      2.00000
     16       1.3835      2.00000
     17       2.1265      2.00000
     18       2.1738      2.00000
     19       2.3123      2.00000
     20       2.3847      2.00000
     21       2.8319      2.00000
     22       2.8821      2.00000
     23       2.9936      2.00000
     24       3.2265      2.00000
     25       3.4883      2.00000
     26       3.5264      2.00000
     27       3.7587      2.00000
     28       3.8700      2.00000
     29       3.9682      2.00000
     30       4.0771      2.00000
     31       4.2440      2.00000
     32       5.3813      2.00000
     33       6.8192      0.00000
     34       7.4555      0.00000
     35       7.5552      0.00000
     36       7.7855      0.00000
     37       7.8292      0.00000
     38       8.1676      0.00000
     39       8.2198      0.00000
     40       8.5067      0.00000
     41       8.5555      0.00000
     42       8.6289      0.00000
     43       8.7207      0.00000
     44       8.7747      0.00000
     45       8.8722      0.00000
     46       8.9472      0.00000
     47       9.2022      0.00000
     48       9.2342      0.00000

 k-point    28 :       0.2500    0.2500    0.5000
  band No.  band energies     occupation 
      1      -5.7149      2.00000
      2      -4.7592      2.00000
      3      -4.6789      2.00000
      4      -3.8192      2.00000
      5      -3.6389      2.00000
      6      -3.4117      2.00000
      7      -3.3331      2.00000
      8      -2.5677      2.00000
      9      -1.5801      2.00000
     10      -1.1575      2.00000
     11      -1.0591      2.00000
     12      -0.4837      2.00000
     13      -0.1236      2.00000
     14       0.3419      2.00000
     15       0.4506      2.00000
     16       1.4018      2.00000
     17       2.1340      2.00000
     18       2.2347      2.00000
     19       2.2682      2.00000
     20       2.3945      2.00000
     21       2.8086      2.00000
     22       2.9296      2.00000
     23       3.0017      2.00000
     24       3.2047      2.00000
     25       3.4935      2.00000
     26       3.5077      2.00000
     27       3.7611      2.00000
     28       3.8494      2.00000
     29       3.9272      2.00000
     30       4.1363      2.00000
     31       4.2329      2.00000
     32       5.3654      2.00000
     33       6.7900      0.00000
     34       7.3712      0.00000
     35       7.6090      0.00000
     36       7.7747      0.00000
     37       7.8108      0.00000
     38       8.1792      0.00000
     39       8.2637      0.00000
     40       8.5028      0.00000
     41       8.5241      0.00000
     42       8.6502      0.00000
     43       8.7061      0.00000
     44       8.7600      0.00000
     45       8.8968      0.00000
     46       8.9807      0.00000
     47       9.1866      0.00000
     48       9.2190      0.00000

 k-point    29 :      -0.2500    0.5000   -0.2500
  band No.  band energies     occupation 
      1      -5.7166      2.00000
      2      -4.7454      2.00000
      3      -4.6922      2.00000
      4      -3.8158      2.00000
      5      -3.6187      2.00000
      6      -3.4117      2.00000
      7      -3.3522      2.00000
      8      -2.5801      2.00000
      9      -1.5475      2.00000
     10      -1.1784      2.00000
     11      -1.0833      2.00000
     12      -0.4093      2.00000
     13      -0.2078      2.00000
     14       0.3632      2.00000
     15       0.4481      2.00000
     16       1.4111      2.00000
     17       2.1541      2.00000
     18       2.2120      2.00000
     19       2.3135      2.00000
     20       2.3821      2.00000
     21       2.8278      2.00000
     22       2.9078      2.00000
     23       3.0230      2.00000
     24       3.1860      2.00000
     25       3.4468      2.00000
     26       3.5193      2.00000
     27       3.7704      2.00000
     28       3.8670      2.00000
     29       4.0185      2.00000
     30       4.0829      2.00000
     31       4.1800      2.00000
     32       5.3417      2.00000
     33       6.7822      0.00000
     34       7.4017      0.00000
     35       7.6125      0.00000
     36       7.7620      0.00000
     37       7.7920      0.00000
     38       8.1629      0.00000
     39       8.2483      0.00000
     40       8.4860      0.00000
     41       8.5666      0.00000
     42       8.6183      0.00000
     43       8.7130      0.00000
     44       8.7928      0.00000
     45       8.8469      0.00000
     46       8.9719      0.00000
     47       9.2106      0.00000
     48       9.3078      0.00000

 k-point    30 :       0.5000   -0.2500   -0.2500
  band No.  band energies     occupation 
      1      -5.7145      2.00000
      2      -4.8050      2.00000
      3      -4.6559      2.00000
      4      -3.7404      2.00000
      5      -3.6345      2.00000
      6      -3.4666      2.00000
      7      -3.2886      2.00000
      8      -2.6205      2.00000
      9      -1.5122      2.00000
     10      -1.2098      2.00000
     11      -1.1116      2.00000
     12      -0.4465      2.00000
     13      -0.2569      2.00000
     14       0.3870      2.00000
     15       0.4828      2.00000
     16       1.4103      2.00000
     17       2.1660      2.00000
     18       2.2121      2.00000
     19       2.3645      2.00000
     20       2.4256      2.00000
     21       2.8286      2.00000
     22       2.9665      2.00000
     23       3.0976      2.00000
     24       3.1624      2.00000
     25       3.4484      2.00000
     26       3.4677      2.00000
     27       3.8484      2.00000
     28       3.8867      2.00000
     29       3.9688      2.00000
     30       4.0495      2.00000
     31       4.0988      2.00000
     32       5.2839      2.00000
     33       6.7276      0.00000
     34       7.4153      0.00000
     35       7.5551      0.00000
     36       7.7048      0.00000
     37       7.8439      0.00000
     38       8.1317      0.00000
     39       8.2654      0.00000
     40       8.5229      0.00000
     41       8.5636      0.00000
     42       8.6372      0.00000
     43       8.6996      0.00000
     44       8.7573      0.00000
     45       8.8536      0.00000
     46       8.9484      0.00000
     47       9.2061      0.00000
     48       9.2289      0.00000

 k-point    31 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.2319      2.00000
      2      -5.1476      2.00000
      3      -4.3983      2.00000
      4      -4.2833      2.00000
      5      -4.1628      2.00000
      6      -4.0370      2.00000
      7      -2.2485      2.00000
      8      -2.0942      2.00000
      9      -1.8532      2.00000
     10      -1.7664      2.00000
     11      -0.0487      2.00000
     12      -0.0188      2.00000
     13       0.3313      2.00000
     14       0.3815      2.00000
     15       1.7092      2.00000
     16       1.7744      2.00000
     17       1.8055      2.00000
     18       1.8233      2.00000
     19       1.8927      2.00000
     20       1.9194      2.00000
     21       1.9971      2.00000
     22       2.0696      2.00000
     23       2.1192      2.00000
     24       2.1541      2.00000
     25       3.7311      2.00000
     26       3.7448      2.00000
     27       3.7925      2.00000
     28       3.8299      2.00000
     29       4.1958      2.00000
     30       4.3305      2.00000
     31       4.4015      2.00000
     32       4.5003      2.00000
     33       6.6957      0.00000
     34       6.7610      0.00000
     35       7.8979      0.00000
     36       7.9440      0.00000
     37       8.0382      0.00000
     38       8.0904      0.00000
     39       8.6582      0.00000
     40       8.7042      0.00000
     41       9.6405      0.00000
     42       9.7261      0.00000
     43       9.8514      0.00000
     44       9.9022      0.00000
     45      10.1578      0.00000
     46      10.2584      0.00000
     47      10.3886      0.00000
     48      10.4339      0.00000

 k-point    32 :       0.0000    0.5000    0.5000
  band No.  band energies     occupation 
      1      -5.2774      2.00000
      2      -5.1044      2.00000
      3      -4.3595      2.00000
      4      -4.2200      2.00000
      5      -4.1877      2.00000
      6      -4.1207      2.00000
      7      -2.1147      2.00000
      8      -2.0497      2.00000
      9      -1.9552      2.00000
     10      -1.8838      2.00000
     11      -0.0051      2.00000
     12       0.1800      2.00000
     13       0.2082      2.00000
     14       0.2635      2.00000
     15       1.7719      2.00000
     16       1.8008      2.00000
     17       1.8199      2.00000
     18       1.8505      2.00000
     19       1.9016      2.00000
     20       1.9614      2.00000
     21       1.9689      2.00000
     22       2.0279      2.00000
     23       2.1593      2.00000
     24       2.1785      2.00000
     25       3.6178      2.00000
     26       3.6805      2.00000
     27       3.7560      2.00000
     28       3.8688      2.00000
     29       4.2081      2.00000
     30       4.2776      2.00000
     31       4.3832      2.00000
     32       4.5373      2.00000
     33       6.6935      0.00000
     34       6.7401      0.00000
     35       7.8812      0.00000
     36       7.9692      0.00000
     37       8.0143      0.00000
     38       8.1589      0.00000
     39       8.6846      0.00000
     40       8.8133      0.00000
     41       9.7259      0.00000
     42       9.7811      0.00000
     43       9.8560      0.00000
     44       9.9189      0.00000
     45      10.1155      0.00000
     46      10.2771      0.00000
     47      10.3485      0.00000
     48      10.3903      0.00000

 k-point    33 :       0.5000    0.0000    0.5000
  band No.  band energies     occupation 
      1      -5.2275      2.00000
      2      -5.1569      2.00000
      3      -4.3884      2.00000
      4      -4.2577      2.00000
      5      -4.1614      2.00000
      6      -4.0732      2.00000
      7      -2.1848      2.00000
      8      -2.0399      2.00000
      9      -1.9279      2.00000
     10      -1.8444      2.00000
     11       0.0069      2.00000
     12       0.1072      2.00000
     13       0.2669      2.00000
     14       0.2898      2.00000
     15       1.7629      2.00000
     16       1.7686      2.00000
     17       1.7787      2.00000
     18       1.8701      2.00000
     19       1.9031      2.00000
     20       1.9372      2.00000
     21       1.9493      2.00000
     22       2.0030      2.00000
     23       2.1615      2.00000
     24       2.1979      2.00000
     25       3.6939      2.00000
     26       3.7139      2.00000
     27       3.7693      2.00000
     28       3.8285      2.00000
     29       4.2524      2.00000
     30       4.3142      2.00000
     31       4.3692      2.00000
     32       4.4800      2.00000
     33       6.7120      0.00000
     34       6.7379      0.00000
     35       7.9392      0.00000
     36       7.9838      0.00000
     37       8.0167      0.00000
     38       8.0845      0.00000
     39       8.7049      0.00000
     40       8.7390      0.00000
     41       9.7005      0.00000
     42       9.7734      0.00000
     43       9.8106      0.00000
     44       9.9317      0.00000
     45      10.1686      0.00000
     46      10.2748      0.00000
     47      10.3531      0.00000
     48      10.4410      0.00000

 k-point    34 :      -0.2500    0.5000    0.2500
  band No.  band energies     occupation 
      1      -5.1071      2.00000
      2      -4.9834      2.00000
      3      -4.8739      2.00000
      4      -4.7692      2.00000
      5      -3.3704      2.00000
      6      -3.2163      2.00000
      7      -3.1225      2.00000
      8      -2.9723      2.00000
      9      -1.0696      2.00000
     10      -0.9691      2.00000
     11      -0.8796      2.00000
     12      -0.7642      2.00000
     13       1.1210      2.00000
     14       1.2618      2.00000
     15       1.3650      2.00000
     16       1.4080      2.00000
     17       1.4550      2.00000
     18       1.5068      2.00000
     19       1.5647      2.00000
     20       1.6163      2.00000
     21       2.8173      2.00000
     22       2.8405      2.00000
     23       2.9110      2.00000
     24       3.0315      2.00000
     25       3.0536      2.00000
     26       3.0850      2.00000
     27       3.1758      2.00000
     28       3.2393      2.00000
     29       4.0980      2.00000
     30       4.1938      2.00000
     31       4.3051      2.00000
     32       4.3926      2.00000
     33       7.8706      0.00000
     34       7.9299      0.00000
     35       7.9708      0.00000
     36       8.0775      0.00000
     37       8.3603      0.00000
     38       8.4150      0.00000
     39       8.5370      0.00000
     40       8.5780      0.00000
     41       9.2875      0.00000
     42       9.3175      0.00000
     43       9.3965      0.00000
     44       9.4084      0.00000
     45       9.6830      0.00000
     46       9.7896      0.00000
     47       9.8498      0.00000
     48       9.9366      0.00000

 k-point    35 :       0.2500   -0.2500    0.5000
  band No.  band energies     occupation 
      1      -5.1125      2.00000
      2      -4.9609      2.00000
      3      -4.8864      2.00000
      4      -4.7787      2.00000
      5      -3.3214      2.00000
      6      -3.2083      2.00000
      7      -3.1263      2.00000
      8      -3.0277      2.00000
      9      -1.0739      2.00000
     10      -0.9817      2.00000
     11      -0.8670      2.00000
     12      -0.7541      2.00000
     13       1.1230      2.00000
     14       1.2817      2.00000
     15       1.3779      2.00000
     16       1.3919      2.00000
     17       1.4626      2.00000
     18       1.4933      2.00000
     19       1.5599      2.00000
     20       1.6226      2.00000
     21       2.8438      2.00000
     22       2.8709      2.00000
     23       2.9115      2.00000
     24       2.9816      2.00000
     25       3.0593      2.00000
     26       3.1038      2.00000
     27       3.1812      2.00000
     28       3.1964      2.00000
     29       4.0883      2.00000
     30       4.1830      2.00000
     31       4.2680      2.00000
     32       4.4158      2.00000
     33       7.9007      0.00000
     34       7.9193      0.00000
     35       8.0203      0.00000
     36       8.0768      0.00000
     37       8.3211      0.00000
     38       8.4385      0.00000
     39       8.5239      0.00000
     40       8.5885      0.00000
     41       9.2625      0.00000
     42       9.3353      0.00000
     43       9.4172      0.00000
     44       9.4732      0.00000
     45       9.6966      0.00000
     46       9.7214      0.00000
     47       9.8352      0.00000
     48       9.9256      0.00000

 k-point    36 :       0.5000    0.2500   -0.2500
  band No.  band energies     occupation 
      1      -5.0872      2.00000
      2      -4.9801      2.00000
      3      -4.9035      2.00000
      4      -4.7679      2.00000
      5      -3.3826      2.00000
      6      -3.2096      2.00000
      7      -3.1022      2.00000
      8      -2.9774      2.00000
      9      -1.0946      2.00000
     10      -0.9933      2.00000
     11      -0.8527      2.00000
     12      -0.7328      2.00000
     13       1.1689      2.00000
     14       1.2465      2.00000
     15       1.3377      2.00000
     16       1.4037      2.00000
     17       1.4469      2.00000
     18       1.4924      2.00000
     19       1.5428      2.00000
     20       1.6131      2.00000
     21       2.7851      2.00000
     22       2.8201      2.00000
     23       2.9228      2.00000
     24       2.9956      2.00000
     25       3.0746      2.00000
     26       3.1264      2.00000
     27       3.1943      2.00000
     28       3.2937      2.00000
     29       4.0675      2.00000
     30       4.2131      2.00000
     31       4.2933      2.00000
     32       4.4011      2.00000
     33       7.8121      0.00000
     34       7.9066      0.00000
     35       8.0309      0.00000
     36       8.1136      0.00000
     37       8.3903      0.00000
     38       8.4505      0.00000
     39       8.4868      0.00000
     40       8.5626      0.00000
     41       9.2379      0.00000
     42       9.2724      0.00000
     43       9.3892      0.00000
     44       9.4527      0.00000
     45       9.7461      0.00000
     46       9.7897      0.00000
     47       9.8697      0.00000
     48       9.9209      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
 
 pseudopotential strength for first ion, spin component:            1
 18.444  25.732  -0.002  -0.001   0.000  -0.004  -0.001   0.001
 25.732  35.906  -0.003  -0.001   0.000  -0.005  -0.002   0.001
 -0.002  -0.003   4.182   0.001  -0.000   7.794   0.001  -0.001
 -0.001  -0.001   0.001   4.182  -0.001   0.001   7.794  -0.002
  0.000   0.000  -0.000  -0.001   4.182  -0.001  -0.002   7.794
 -0.004  -0.005   7.794   0.001  -0.001  14.534   0.002  -0.001
 -0.001  -0.002   0.001   7.794  -0.002   0.002  14.534  -0.003
  0.001   0.001  -0.001  -0.002   7.794  -0.001  -0.003  14.534
 total augmentation occupancy for first ion, spin component:            1
  5.600  -2.102  -0.370  -0.181   0.166   0.124   0.061  -0.057
 -2.102   0.906   0.183   0.086  -0.074  -0.059  -0.028   0.025
 -0.370   0.183   2.918   0.164  -0.117  -0.653  -0.046   0.033
 -0.181   0.086   0.164   2.964  -0.280  -0.046  -0.668   0.082
  0.166  -0.074  -0.117  -0.280   2.890   0.033   0.082  -0.643
  0.124  -0.059  -0.653  -0.046   0.033   0.155   0.013  -0.010
  0.061  -0.028  -0.046  -0.668   0.082   0.013   0.159  -0.024
 -0.057   0.025   0.033   0.082  -0.643  -0.010  -0.024   0.152


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


    CHARGE:  cpu time      0.2813: real time      0.2813
    FORLOC:  cpu time      0.0048: real time      0.0048
    FORNL :  cpu time      0.9455: real time      0.9457
    STRESS:  cpu time      2.0445: real time      2.0447
    FORCOR:  cpu time      0.0235: real time      0.0235
    FORHAR:  cpu time      0.0040: real time      0.0040
    MIXING:  cpu time      0.0390: real time      0.0390
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    26.34258    26.34258    26.34258
  Ewald    -606.35364  -604.67644  -601.13174    -0.50972   -13.66138    -3.62404
  Hartree    40.55441    41.09487    41.60796    -0.17459    -1.49151    -0.27958
  E(xc)    -202.09356  -202.09958  -202.13700    -0.00194     0.11785     0.04354
  Local    -235.43048  -237.66065  -241.59418     0.70608    14.25520     3.51926
  n-local   620.62194   620.82957   621.61797    -0.00902    -2.82815    -0.92652
  augment   -93.30983   -93.32430   -93.37327     0.00040     0.12455     0.04038
  Kinetic   450.83085   450.82048   450.69121     0.07261     1.68462     0.34807
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       1.16228     1.32653     2.02353     0.08383    -1.79881    -0.87889
  in kB       5.69226     6.49667     9.91026     0.41055    -8.80966    -4.30437
  external pressure =        7.37 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      3.75 kB
  total pressure  =     11.11 kB
  Total+kin.    11.241      10.183      11.914       2.052      -9.049      -2.961

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      550.00
  volume of cell :      327.14
      direct lattice vectors                 reciprocal lattice vectors
     0.000000000  5.468925913  5.468925913    -0.091425631  0.091425631  0.091425631
     5.468925913  0.000000000  5.468925913     0.091425631 -0.091425631  0.091425631
     5.468925913  5.468925913  0.000000000     0.091425631  0.091425631 -0.091425631

  length of vectors
     7.734229197  7.734229197  7.734229197     0.158353837  0.158353837  0.158353837


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.273E+01 -.993E+01 -.322E+01   -.198E+01 0.888E+01 0.259E+01   -.160E+01 0.287E+01 0.157E+01   -.628E-05 -.652E-03 0.362E-03
   -.567E+01 -.221E+01 0.111E+02   0.496E+01 0.213E+01 -.101E+02   0.194E+01 0.115E+01 -.264E+01   0.731E-03 0.570E-03 0.517E-03
   -.483E+01 0.586E+00 -.147E+01   0.419E+01 -.610E+00 0.123E+01   0.192E+01 -.317E-01 0.138E+00   0.235E-03 -.613E-03 0.592E-03
   0.126E+01 0.370E+00 0.207E+01   -.837E+00 -.225E+00 -.159E+01   -.158E+01 -.525E+00 -.893E+00   -.885E-04 0.345E-03 -.845E-03
   0.826E+01 0.192E+00 -.894E+00   -.758E+01 0.851E-01 0.872E+00   -.904E+00 -.227E+00 -.218E-01   0.675E-03 0.399E-04 0.957E-03
   0.155E+00 0.301E+01 -.443E+01   -.593E+00 -.261E+01 0.368E+01   0.325E+00 -.840E+00 0.149E+01   -.650E-03 -.669E-03 0.128E-03
   -.828E+01 -.101E+01 -.220E+01   0.747E+01 0.712E+00 0.224E+01   0.291E+01 0.497E+00 0.638E-01   -.520E-03 -.232E-03 -.973E-03
   0.118E+01 0.741E+01 -.129E+01   -.613E+00 -.693E+01 0.134E+01   -.199E+00 -.187E+01 0.334E+00   0.108E-03 0.959E-03 0.185E-03
   0.603E+01 -.481E+01 0.484E+01   -.537E+01 0.400E+01 -.428E+01   -.192E+01 0.127E+01 -.117E+01   -.214E-03 0.637E-03 -.211E-03
   -.796E+01 0.214E+01 0.674E+01   0.706E+01 -.176E+01 -.578E+01   0.267E+01 -.128E+01 -.182E+01   -.415E-03 -.970E-03 -.483E-03
   -.225E+01 0.320E+01 -.606E+01   0.208E+01 -.243E+01 0.544E+01   -.226E+00 -.185E+01 0.144E+01   -.188E-03 0.435E-03 -.424E-03
   -.734E+01 -.281E+01 0.607E+00   0.640E+01 0.232E+01 -.885E+00   0.168E+01 0.115E+01 0.561E+00   0.278E-03 0.349E-03 0.336E-03
   0.201E+01 -.544E+01 -.555E+00   -.186E+01 0.475E+01 0.632E+00   -.526E+00 0.112E+01 -.389E+00   0.489E-03 -.126E-02 -.273E-03
   0.879E+01 0.534E+01 -.695E+00   -.767E+01 -.474E+01 0.523E+00   -.233E+01 -.162E+01 0.624E+00   0.109E-02 0.942E-04 0.884E-03
   0.657E+01 0.631E+01 -.291E+01   -.626E+01 -.548E+01 0.265E+01   -.182E+01 -.141E+01 0.614E+00   0.271E-03 0.891E-03 -.298E-03
   -.610E+00 -.237E+01 -.167E+01   0.633E+00 0.192E+01 0.139E+01   -.386E+00 0.160E+01 0.126E+00   -.165E-02 -.194E-03 -.935E-04
 -----------------------------------------------------------------------------------------------
   0.512E-01 -.226E-01 -.280E-01   0.555E-14 0.511E-14 0.777E-14   -.515E-01 0.230E-01 0.276E-01   0.142E-03 -.267E-03 0.361E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.54746     10.82317      5.45608        -0.855293      1.825283      0.936911
      5.40757      8.10957      2.82314         1.231908      1.073686     -1.604749
      8.19862      5.46664      2.81057         1.275636     -0.056887     -0.103007
      2.83614      2.76096      5.50968        -1.150164     -0.380652     -0.417308
      2.73004      2.74730      0.06221        -0.224660      0.050251     -0.042904
      2.74937      5.47080      2.72552        -0.113554     -0.440998      0.747092
      5.38657      2.71817      2.70982         2.095684      0.194554      0.102485
      5.45050      5.58596      5.44291         0.368952     -1.387828      0.392017
      1.45488      1.29312      1.44633        -1.267391      0.461932     -0.614670
      1.29680      4.07106      4.12706         1.764668     -0.903407     -0.852959
      4.16856      1.41289      4.10192        -0.393805     -1.080666      0.828801
      4.10099      4.09718      6.87116         0.730735      0.663850      0.282608
      4.12797      4.08812      1.38582        -0.377838      0.429548     -0.312451
      4.08488      6.90786      4.12646        -1.214946     -1.018255      0.452416
      6.89263      4.13450      4.11464        -1.505859     -0.581981      0.356644
      6.88825      6.78150      6.84002        -0.364228      1.151654     -0.150884
 -----------------------------------------------------------------------------------
    total drift:                               -0.000156      0.000084      0.000044


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -85.90755054 eV

  energy  without entropy=      -85.90755054  energy(sigma->0) =      -85.90755054
 d Force = 0.1152197E-03[-0.492E-02, 0.515E-02]  d Energy = 0.1287091E-03-0.135E-04
 d Force =-0.9120306E-01[-0.111E+00,-0.719E-01]  d Ewald  =-0.9120082E-01-0.223E-05
 


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


    POTLOK:  cpu time      0.3911: real time      0.3911


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


    MLFFLR:  cpu time      0.2056: real time      0.2072
           RANDOM_SEED =             77123               96                0
   IONSTEP:  cpu time      0.0001: real time      0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -85.907551  see above
  kinetic energy EKIN   =         1.147245
  kin. lattice  EKIN_LAT=         0.000000  (temperature  591.70 K)
  nose potential ES     =        -0.001725
  nose kinetic   EPS    =         0.000022
  ---------------------------------------------------
  total energy   ETOTAL =       -84.762008 eV

  maximum distance moved by ions :      0.18E-02

     LOOP+:  cpu time     20.9292: real time     20.9366


--------------------------------------- Ionic step        6  -------------------------------------------


      MLFF:  cpu time      0.0132: real time      0.0137
  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:      1.25029     1.39890     2.05512     0.22732    -1.74274    -0.73410
  in kB       6.12332     6.85113    10.06494     1.11332    -8.53508    -3.59525
  external pressure =        7.68 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      3.76 kB
  total pressure  =     11.44 kB
  Total+kin.    11.867      10.363      12.076       2.650      -8.756      -2.244
  volume of cell :      327.14
      direct lattice vectors                 reciprocal lattice vectors
     0.000000000  5.468925913  5.468925913    -0.091425631  0.091425631  0.091425631
     5.468925913  0.000000000  5.468925913     0.091425631 -0.091425631  0.091425631
     5.468925913  5.468925913  0.000000000     0.091425631  0.091425631 -0.091425631

  length of vectors
     7.734229197  7.734229197  7.734229197     0.158353837  0.158353837  0.158353837


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      5.54410     10.81751      5.45586        -0.838995      1.845613      0.892226
      5.41485      8.11568      2.82225         1.110311      0.941198     -1.619518
      8.20426      5.46670      2.81386         1.205154      0.044243     -0.196190
      2.83595      2.76249      5.50785        -1.184132     -0.415877     -0.362345
      2.73396      2.74785      0.07048        -0.281103      0.026946     -0.167790
      8.21137      5.46731      8.19374        -0.060170     -0.400800      0.736494
      5.38905      2.71701      2.70807         2.125617      0.201002      0.164592
      5.44848      5.58844      5.44116         0.352191     -1.440208      0.367524
      1.44815      1.29123      1.44079        -1.139981      0.411349     -0.527935
      1.29482      4.06407      4.12734         1.818377     -0.790864     -0.805654
      4.16997      1.41981      4.10291        -0.395100     -1.147487      0.843468
      4.10136      4.09699      6.87244         0.742563      0.676317      0.265956
      4.13362      4.08286      1.38876        -0.484006      0.524540     -0.291214
      4.08876      6.91036      4.12380        -1.288774     -0.991566      0.402484
      6.89464      4.13900      4.11321        -1.470254     -0.648448      0.443235
      6.87682      6.78146      6.83974        -0.211697      1.164044     -0.145333
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =       -85.90596764 eV

  ML energy  without entropy=      -85.90596764  ML energy(sigma->0) =      -85.90596764

 d Force = 0.3026757E-02[-0.216E-02, 0.821E-02]  d Energy =-0.1582896E-02 0.461E-02
 d Force =-0.5622055E-01[-0.562E-01,-0.562E-01]  d Ewald  = 0.0000000E+00-0.562E-01
           RANDOM_SEED =             77123               96                0
   IONSTEP:  cpu time      0.0003: real time      0.0005

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -85.905968  see above
  kinetic energy EKIN   =         1.151517
  kin. lattice  EKIN_LAT=         0.000000  (temperature  593.90 K)
  nose potential ES     =        -0.003004
  nose kinetic   EPS    =         0.000036
  ---------------------------------------------------
  total energy   ETOTAL =       -84.757419 eV

     LOOP+:  cpu time      0.0133: real time      0.0140


--------------------------------------- Ionic step        7  -------------------------------------------


      MLFF:  cpu time      0.0130: real time      0.0134
  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:      1.31303     1.40863     2.07111     0.36013    -1.60155    -0.68930
  in kB       6.43055     6.89879    10.14327     1.76373    -7.84359    -3.37587
  external pressure =        7.82 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      3.77 kB
  total pressure  =     11.60 kB
  Total+kin.    12.383      10.247      12.166       3.189      -8.049      -2.043
  volume of cell :      327.14
      direct lattice vectors                 reciprocal lattice vectors
     0.000000000  5.468925913  5.468925913    -0.091425631  0.091425631  0.091425631
     5.468925913  0.000000000  5.468925913     0.091425631 -0.091425631  0.091425631
     5.468925913  5.468925913  0.000000000     0.091425631  0.091425631 -0.091425631

  length of vectors
     7.734229197  7.734229197  7.734229197     0.158353837  0.158353837  0.158353837


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      5.54044     10.81247      5.45595        -0.815629      1.861486      0.840978
      5.42252      8.12212      2.82080         0.988516      0.812170     -1.635520
      8.21032      5.46678      2.81709         1.118101      0.138195     -0.284734
      2.83536      2.76389      5.50590        -1.198955     -0.436439     -0.285602
      2.73778      2.74841      0.07869        -0.324581      0.004927     -0.292069
      8.20441      5.46369      8.19329        -0.003607     -0.357080      0.717152
      5.39226      2.71592      2.70638         2.136898      0.214726      0.232347
      5.44659      5.59042      5.43954         0.326720     -1.481028      0.341153
      1.44102      1.28949      1.43508        -1.012656      0.352743     -0.430033
      1.29346      4.05680      4.12734         1.855128     -0.667861     -0.753250
      4.17125      1.42635      4.10420        -0.392922     -1.210725      0.841034
      4.10200      4.09704      6.87381         0.739837      0.686594      0.237616
      4.13910      4.07777      1.39160        -0.576888      0.609096     -0.267550
      4.09220      6.91253      4.12127        -1.346445     -0.960090      0.369306
      6.89615      4.14328      4.11194        -1.430279     -0.706081      0.509550
      6.86530      6.78183      6.83941        -0.063238      1.139366     -0.140375
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =       -85.91160143 eV

  ML energy  without entropy=      -85.91160143  ML energy(sigma->0) =      -85.91160143

 d Force = 0.5632031E-02[ 0.440E-03, 0.108E-01]  d Energy = 0.5633786E-02-0.175E-05
 d Force =-0.1807880E-02[-0.181E-02,-0.181E-02]  d Ewald  = 0.0000000E+00-0.181E-02
           RANDOM_SEED =             77123               96                0
   IONSTEP:  cpu time      0.0001: real time      0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -85.911601  see above
  kinetic energy EKIN   =         1.158639
  kin. lattice  EKIN_LAT=         0.000000  (temperature  597.57 K)
  nose potential ES     =        -0.004534
  nose kinetic   EPS    =         0.000046
  ---------------------------------------------------
  total energy   ETOTAL =       -84.757451 eV

     LOOP+:  cpu time      0.0131: real time      0.0137


--------------------------------------- Ionic step        8  -------------------------------------------


      MLFF:  cpu time      0.0131: real time      0.0136
    WAVPRE:  cpu time      0.2410: real time      0.2412
    FEWALD:  cpu time      0.0111: real time      0.0111
    ORTHCH:  cpu time      0.3452: real time      0.3453
  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:      1.36889     1.41329     2.07595     0.48355    -1.44047    -0.62714
  in kB       6.70413     6.92157    10.16695     2.36818    -7.05469    -3.07144
  external pressure =        7.93 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      3.80 kB
  total pressure  =     11.73 kB
  Total+kin.    12.878      10.118      12.203       3.682      -7.249      -1.783
  volume of cell :      327.14
      direct lattice vectors                 reciprocal lattice vectors
     0.000000000  5.468925913  5.468925913    -0.091425631  0.091425631  0.091425631
     5.468925913  0.000000000  5.468925913     0.091425631 -0.091425631  0.091425631
     5.468925913  5.468925913  0.000000000     0.091425631  0.091425631 -0.091425631

  length of vectors
     7.734229197  7.734229197  7.734229197     0.158353837  0.158353837  0.158353837


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      5.53650     10.80808      5.45633        -0.783291      1.862084      0.778286
      5.43053      8.12883      2.81879         0.853724      0.671459     -1.642742
      8.21677      5.46691      2.82022         1.021542      0.225606     -0.367759
      2.83436      2.76513      5.50384        -1.203419     -0.452225     -0.205102
      2.74149      2.74898      0.08681        -0.368664     -0.019475     -0.413357
      8.19744      5.45994      8.19309         0.050971     -0.310824      0.692589
      5.39621      2.71490      2.70476         2.131252      0.228666      0.304236
      5.44480      5.59190      5.43804         0.297577     -1.514154      0.313012
      1.43354      1.28787      1.42920        -0.879216      0.297401     -0.331030
      1.29274      4.04930      4.12708         1.878744     -0.531677     -0.687856
      4.17240      1.43248      4.10577        -0.385181     -1.263949      0.830882
      4.10288      4.09732      6.87527         0.732048      0.690970      0.204174
      4.14439      4.07288      1.39435        -0.664497      0.688723     -0.240251
      4.09518      6.91437      4.11887        -1.388301     -0.920471      0.331259
      6.89717      4.14731      4.11083        -1.380804     -0.756346      0.568264
      6.85376      6.78258      6.83904         0.087514      1.104213     -0.134606
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =       -85.91944419 eV

  ML energy  without entropy=      -85.91944419  ML energy(sigma->0) =      -85.91944419



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


    POTLOK:  cpu time      0.0216: real time      0.0217
    SETDIJ:  cpu time      0.3608: real time      0.3608
     EDDAV:  cpu time      1.9075: real time      1.9078
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      2.2910: real time      2.2914

 eigenvalue-minimisations  :  3520
 total energy-change (2. order) :-0.8575912E-02  (-0.1456954E+00)
 number of electron      64.0000000 magnetization 
 augmentation part       -3.6734415 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        26.34258282
  Ewald energy   TEWEN  =     -1811.98153605
  -Hartree energ DENC   =      -123.43545057
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -144.44221338
  PAW double counting   =      6707.25126291    -6427.44724784
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        38.73296915
  atomic energy  EATOM  =      1649.06350649
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -85.91612648 eV

  energy without entropy =      -85.91612648  energy(sigma->0) =      -85.91612648


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




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


     EDDAV:  cpu time      2.3466: real time      2.3473
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      2.3478: real time      2.3484

 eigenvalue-minimisations  :  4568
 total energy-change (2. order) :-0.1083771E-01  (-0.1083748E-01)
 number of electron      64.0000000 magnetization 
 augmentation part       -3.6734415 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        26.34258282
  Ewald energy   TEWEN  =     -1811.98153605
  -Hartree energ DENC   =      -123.43545057
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -144.44221338
  PAW double counting   =      6707.25126291    -6427.44724784
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        38.72213144
  atomic energy  EATOM  =      1649.06350649
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -85.92696418 eV

  energy without entropy =      -85.92696418  energy(sigma->0) =      -85.92696418


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




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


     EDDAV:  cpu time      2.2473: real time      2.2478
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      2.2484: real time      2.2489

 eigenvalue-minimisations  :  4344
 total energy-change (2. order) :-0.1976096E-03  (-0.1976094E-03)
 number of electron      64.0000000 magnetization 
 augmentation part       -3.6734415 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        26.34258282
  Ewald energy   TEWEN  =     -1811.98153605
  -Hartree energ DENC   =      -123.43545057
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -144.44221338
  PAW double counting   =      6707.25126291    -6427.44724784
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        38.72193383
  atomic energy  EATOM  =      1649.06350649
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -85.92716179 eV

  energy without entropy =      -85.92716179  energy(sigma->0) =      -85.92716179


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




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


     EDDAV:  cpu time      2.2845: real time      2.2850
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      2.2855: real time      2.2861

 eigenvalue-minimisations  :  4432
 total energy-change (2. order) :-0.5206147E-05  (-0.5206124E-05)
 number of electron      64.0000000 magnetization 
 augmentation part       -3.6734415 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        26.34258282
  Ewald energy   TEWEN  =     -1811.98153605
  -Hartree energ DENC   =      -123.43545057
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -144.44221338
  PAW double counting   =      6707.25126291    -6427.44724784
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        38.72192863
  atomic energy  EATOM  =      1649.06350649
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -85.92716700 eV

  energy without entropy =      -85.92716700  energy(sigma->0) =      -85.92716700


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




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


     EDDAV:  cpu time      1.8106: real time      1.8109
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1966: real time      0.1966
    MIXING:  cpu time      0.0284: real time      0.0284
    --------------------------------------------
      LOOP:  cpu time      2.0367: real time      2.0370

 eigenvalue-minimisations  :  3224
 total energy-change (2. order) :-0.1778717E-06  (-0.1778716E-06)
 number of electron      64.0000000 magnetization 
 augmentation part       -3.6734556 magnetization 

 Broyden mixing:
  rms(total) = 0.42217E-01    rms(broyden)= 0.42216E-01
  rms(prec ) = 0.69736E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        26.34258282
  Ewald energy   TEWEN  =     -1811.98153605
  -Hartree energ DENC   =      -123.43545057
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -144.44221338
  PAW double counting   =      6707.25126291    -6427.44724784
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        38.72192845
  atomic energy  EATOM  =      1649.06350649
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -85.92716718 eV

  energy without entropy =      -85.92716718  energy(sigma->0) =      -85.92716718


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




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


    POTLOK:  cpu time      0.0213: real time      0.0213
    SETDIJ:  cpu time      0.3591: real time      0.3591
     EDDAV:  cpu time      2.1570: real time      2.1573
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.2033: real time      0.2033
    MIXING:  cpu time      0.0286: real time      0.0286
    --------------------------------------------
      LOOP:  cpu time      2.7703: real time      2.7708

 eigenvalue-minimisations  :  4152
 total energy-change (2. order) : 0.2682343E-02  (-0.5535160E-03)
 number of electron      64.0000000 magnetization 
 augmentation part       -3.6734083 magnetization 

 Broyden mixing:
  rms(total) = 0.22622E-01    rms(broyden)= 0.22622E-01
  rms(prec ) = 0.33077E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9229
  1.9229

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        26.34258282
  Ewald energy   TEWEN  =     -1811.98153605
  -Hartree energ DENC   =      -123.45020196
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -144.44206864
  PAW double counting   =      6707.52545041    -6427.72143259
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        38.73921471
  atomic energy  EATOM  =      1649.06350649
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -85.92448483 eV

  energy without entropy =      -85.92448483  energy(sigma->0) =      -85.92448483


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




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


    POTLOK:  cpu time      0.0212: real time      0.0213
    SETDIJ:  cpu time      0.3610: real time      0.3611
     EDDAV:  cpu time      2.2263: real time      2.2266
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.2031: real time      0.2031
    MIXING:  cpu time      0.0287: real time      0.0287
    --------------------------------------------
      LOOP:  cpu time      2.8414: real time      2.8419

 eigenvalue-minimisations  :  4328
 total energy-change (2. order) : 0.1338586E-03  (-0.2849424E-03)
 number of electron      64.0000000 magnetization 
 augmentation part       -3.6734748 magnetization 

 Broyden mixing:
  rms(total) = 0.10221E-01    rms(broyden)= 0.10221E-01
  rms(prec ) = 0.13787E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5417
  0.8184  2.2649

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        26.34258282
  Ewald energy   TEWEN  =     -1811.98153605
  -Hartree energ DENC   =      -123.45264469
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -144.44178990
  PAW double counting   =      6707.85782330    -6428.05364963
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        38.74135669
  atomic energy  EATOM  =      1649.06350649
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -85.92435097 eV

  energy without entropy =      -85.92435097  energy(sigma->0) =      -85.92435097


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




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


    POTLOK:  cpu time      0.0208: real time      0.0209
    SETDIJ:  cpu time      0.3593: real time      0.3593
     EDDAV:  cpu time      2.1832: real time      2.1835
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1959: real time      0.1959
    MIXING:  cpu time      0.0290: real time      0.0290
    --------------------------------------------
      LOOP:  cpu time      2.7892: real time      2.7897

 eigenvalue-minimisations  :  4224
 total energy-change (2. order) :-0.2405673E-04  (-0.4852505E-04)
 number of electron      64.0000000 magnetization 
 augmentation part       -3.6734768 magnetization 

 Broyden mixing:
  rms(total) = 0.51490E-02    rms(broyden)= 0.51490E-02
  rms(prec ) = 0.59111E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6070
  2.5255  1.1478  1.1478

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        26.34258282
  Ewald energy   TEWEN  =     -1811.98153605
  -Hartree energ DENC   =      -123.45054327
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -144.44163822
  PAW double counting   =      6707.81971337    -6428.01548851
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        38.73902834
  atomic energy  EATOM  =      1649.06350649
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -85.92437503 eV

  energy without entropy =      -85.92437503  energy(sigma->0) =      -85.92437503


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




--------------------------------------- Iteration      8(   9)  ---------------------------------------


    POTLOK:  cpu time      0.0210: real time      0.0211
    SETDIJ:  cpu time      0.3589: real time      0.3589
     EDDAV:  cpu time      2.2463: real time      2.2472
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.2037: real time      0.2037
    MIXING:  cpu time      0.0293: real time      0.0293
    --------------------------------------------
      LOOP:  cpu time      2.8603: real time      2.8613

 eigenvalue-minimisations  :  4384
 total energy-change (2. order) :-0.9052776E-05  (-0.5272992E-05)
 number of electron      64.0000000 magnetization 
 augmentation part       -3.6734547 magnetization 

 Broyden mixing:
  rms(total) = 0.13185E-02    rms(broyden)= 0.13185E-02
  rms(prec ) = 0.17687E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6156
  2.4323  1.7649  1.1326  1.1326

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        26.34258282
  Ewald energy   TEWEN  =     -1811.98153605
  -Hartree energ DENC   =      -123.45174237
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -144.44156305
  PAW double counting   =      6707.82602598    -6428.02178486
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        38.74012695
  atomic energy  EATOM  =      1649.06350649
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -85.92438408 eV

  energy without entropy =      -85.92438408  energy(sigma->0) =      -85.92438408


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




--------------------------------------- Iteration      8(  10)  ---------------------------------------


    POTLOK:  cpu time      0.0211: real time      0.0211
    SETDIJ:  cpu time      0.3600: real time      0.3600
     EDDAV:  cpu time      2.1451: real time      2.1454
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1957: real time      0.1957
    MIXING:  cpu time      0.0297: real time      0.0297
    --------------------------------------------
      LOOP:  cpu time      2.7527: real time      2.7531

 eigenvalue-minimisations  :  4120
 total energy-change (2. order) : 0.1058831E-05  (-0.7893613E-06)
 number of electron      64.0000000 magnetization 
 augmentation part       -3.6734554 magnetization 

 Broyden mixing:
  rms(total) = 0.70922E-03    rms(broyden)= 0.70922E-03
  rms(prec ) = 0.80029E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7031
  2.5940  2.5940  1.1132  1.1132  1.1012

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        26.34258282
  Ewald energy   TEWEN  =     -1811.98153605
  -Hartree energ DENC   =      -123.45112299
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -144.44159938
  PAW double counting   =      6707.77262488    -6427.96836140
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        38.73952261
  atomic energy  EATOM  =      1649.06350649
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -85.92438302 eV

  energy without entropy =      -85.92438302  energy(sigma->0) =      -85.92438302


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




--------------------------------------- Iteration      8(  11)  ---------------------------------------


    POTLOK:  cpu time      0.0210: real time      0.0211
    SETDIJ:  cpu time      0.3601: real time      0.3601
     EDDAV:  cpu time      1.5992: real time      1.5995
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.9814: real time      1.9818

 eigenvalue-minimisations  :  2648
 total energy-change (2. order) :-0.3853434E-06  (-0.2229768E-06)
 number of electron      64.0000000 magnetization 
 augmentation part       -3.6734554 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        26.34258282
  Ewald energy   TEWEN  =     -1811.98153605
  -Hartree energ DENC   =      -123.45074065
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -144.44162258
  PAW double counting   =      6707.77063181    -6427.96635133
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        38.73914609
  atomic energy  EATOM  =      1649.06350649
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -85.92438341 eV

  energy without entropy =      -85.92438341  energy(sigma->0) =      -85.92438341


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




 average (electrostatic) potential at core
  the test charge radii are     0.9892
  (the norm of the test charge is              1.0000)
       1 -83.5450       2 -83.5079       3 -83.4150       4 -83.4592       5 -83.5345
       6 -83.5779       7 -83.4784       8 -83.4479       9 -83.5607      10 -83.4841
      11 -83.5126      12 -83.4827      13 -83.5059      14 -83.4885      15 -83.4890
      16 -83.4391
 
 
 
 E-fermi :   5.9668     XC(G=0):  -9.3262     alpha+bet :-11.7304

 val. band max:        5.7270925039   @ k =   0.0000   0.0000   0.0000
 cond. band min:       6.2141221449   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      0.4870296410
 Fermi energy:         5.9668212131

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.2357      2.00000
      2      -4.1020      2.00000
      3      -3.9818      2.00000
      4      -3.9259      2.00000
      5      -3.8752      2.00000
      6      -2.4691      2.00000
      7      -2.3000      2.00000
      8      -2.2017      2.00000
      9      -2.0888      2.00000
     10      -2.0298      2.00000
     11      -1.8750      2.00000
     12      -1.2713      2.00000
     13      -1.2605      2.00000
     14      -1.1818      2.00000
     15      -1.1324      2.00000
     16       2.6720      2.00000
     17       2.7789      2.00000
     18       2.7941      2.00000
     19       2.8088      2.00000
     20       2.8452      2.00000
     21       2.8995      2.00000
     22       4.1670      2.00000
     23       4.3158      2.00000
     24       4.3361      2.00000
     25       4.3799      2.00000
     26       4.4948      2.00000
     27       4.5018      2.00000
     28       4.5490      2.00000
     29       4.6100      2.00000
     30       5.6021      2.00000
     31       5.6564      2.00000
     32       5.7271      2.00000
     33       6.2141      0.00000
     34       6.2325      0.00000
     35       6.2730      0.00000
     36       6.4045      0.00000
     37       6.4185      0.00000
     38       6.4661      0.00000
     39       7.0569      0.00000
     40       7.0765      0.00000
     41       7.0916      0.00000
     42       7.1461      0.00000
     43       8.0792      0.00000
     44       8.1228      0.00000
     45       8.1764      0.00000
     46       8.7076      0.00000
     47       8.8005      0.00000
     48       8.8054      0.00000

 k-point     2 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.0381      2.00000
      2      -4.6053      2.00000
      3      -3.9600      2.00000
      4      -3.8714      2.00000
      5      -3.8131      2.00000
      6      -3.1531      2.00000
      7      -2.9506      2.00000
      8      -2.8116      2.00000
      9      -1.4277      2.00000
     10      -1.2607      2.00000
     11      -1.1786      2.00000
     12      -1.0572      2.00000
     13      -0.9687      2.00000
     14      -0.7992      2.00000
     15      -0.2048      2.00000
     16       2.1636      2.00000
     17       2.2342      2.00000
     18       2.3321      2.00000
     19       2.8885      2.00000
     20       2.9690      2.00000
     21       2.9954      2.00000
     22       3.2831      2.00000
     23       3.3735      2.00000
     24       3.4926      2.00000
     25       3.9312      2.00000
     26       4.0357      2.00000
     27       4.1152      2.00000
     28       4.2050      2.00000
     29       4.4982      2.00000
     30       4.5783      2.00000
     31       5.3458      2.00000
     32       5.4035      2.00000
     33       6.4347      0.00000
     34       6.4815      0.00000
     35       6.5493      0.00000
     36       7.1346      0.00000
     37       7.4713      0.00000
     38       7.5255      0.00000
     39       7.6486      0.00000
     40       7.6994      0.00000
     41       7.8367      0.00000
     42       7.8468      0.00000
     43       8.0489      0.00000
     44       8.4836      0.00000
     45       8.5696      0.00000
     46       8.9195      0.00000
     47       9.0674      0.00000
     48       9.1313      0.00000

 k-point     3 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -6.0385      2.00000
      2      -4.5810      2.00000
      3      -4.0150      2.00000
      4      -3.8452      2.00000
      5      -3.8095      2.00000
      6      -3.1592      2.00000
      7      -2.9503      2.00000
      8      -2.8457      2.00000
      9      -1.3994      2.00000
     10      -1.2417      2.00000
     11      -1.1445      2.00000
     12      -1.0400      2.00000
     13      -0.9125      2.00000
     14      -0.8404      2.00000
     15      -0.2538      2.00000
     16       2.1386      2.00000
     17       2.2338      2.00000
     18       2.3144      2.00000
     19       2.8687      2.00000
     20       2.9995      2.00000
     21       3.0209      2.00000
     22       3.2206      2.00000
     23       3.3346      2.00000
     24       3.4708      2.00000
     25       3.9099      2.00000
     26       4.0077      2.00000
     27       4.1376      2.00000
     28       4.2312      2.00000
     29       4.5293      2.00000
     30       4.6166      2.00000
     31       5.3296      2.00000
     32       5.4353      2.00000
     33       6.4342      0.00000
     34       6.5414      0.00000
     35       6.5825      0.00000
     36       7.1302      0.00000
     37       7.4736      0.00000
     38       7.5093      0.00000
     39       7.6356      0.00000
     40       7.7174      0.00000
     41       7.8248      0.00000
     42       7.8593      0.00000
     43       8.0717      0.00000
     44       8.5142      0.00000
     45       8.5981      0.00000
     46       8.9635      0.00000
     47       9.0113      0.00000
     48       9.1300      0.00000

 k-point     4 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1      -6.0370      2.00000
      2      -4.5820      2.00000
      3      -3.9994      2.00000
      4      -3.9064      2.00000
      5      -3.7783      2.00000
      6      -3.0912      2.00000
      7      -3.0168      2.00000
      8      -2.8395      2.00000
      9      -1.4298      2.00000
     10      -1.2199      2.00000
     11      -1.1201      2.00000
     12      -0.9858      2.00000
     13      -0.9462      2.00000
     14      -0.8379      2.00000
     15      -0.2726      2.00000
     16       2.1180      2.00000
     17       2.2090      2.00000
     18       2.2961      2.00000
     19       2.9273      2.00000
     20       2.9537      2.00000
     21       3.0171      2.00000
     22       3.2133      2.00000
     23       3.3328      2.00000
     24       3.4668      2.00000
     25       3.9437      2.00000
     26       4.0753      2.00000
     27       4.1238      2.00000
     28       4.1787      2.00000
     29       4.5339      2.00000
     30       4.5961      2.00000
     31       5.3753      2.00000
     32       5.4369      2.00000
     33       6.4512      0.00000
     34       6.5444      0.00000
     35       6.5923      0.00000
     36       7.1586      0.00000
     37       7.4462      0.00000
     38       7.5359      0.00000
     39       7.6208      0.00000
     40       7.7320      0.00000
     41       7.7644      0.00000
     42       7.8794      0.00000
     43       8.0859      0.00000
     44       8.5011      0.00000
     45       8.5800      0.00000
     46       8.9830      0.00000
     47       9.0712      0.00000
     48       9.1071      0.00000

 k-point     5 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1      -6.0389      2.00000
      2      -4.6051      2.00000
      3      -3.9810      2.00000
      4      -3.8740      2.00000
      5      -3.7747      2.00000
      6      -3.1122      2.00000
      7      -2.9920      2.00000
      8      -2.8361      2.00000
      9      -1.4386      2.00000
     10      -1.2755      2.00000
     11      -1.1649      2.00000
     12      -1.0032      2.00000
     13      -0.9554      2.00000
     14      -0.8466      2.00000
     15      -0.2070      2.00000
     16       2.1829      2.00000
     17       2.2208      2.00000
     18       2.3544      2.00000
     19       2.8742      2.00000
     20       2.9683      2.00000
     21       3.0097      2.00000
     22       3.3206      2.00000
     23       3.3422      2.00000
     24       3.5096      2.00000
     25       3.9015      2.00000
     26       3.9924      2.00000
     27       4.1307      2.00000
     28       4.2023      2.00000
     29       4.5275      2.00000
     30       4.5763      2.00000
     31       5.3250      2.00000
     32       5.3906      2.00000
     33       6.4195      0.00000
     34       6.4969      0.00000
     35       6.5388      0.00000
     36       7.1353      0.00000
     37       7.4712      0.00000
     38       7.5506      0.00000
     39       7.6567      0.00000
     40       7.6961      0.00000
     41       7.7924      0.00000
     42       7.8562      0.00000
     43       8.0621      0.00000
     44       8.5306      0.00000
     45       8.5884      0.00000
     46       8.9228      0.00000
     47       9.0511      0.00000
     48       9.1161      0.00000

 k-point     6 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.5183      2.00000
      2      -5.3992      2.00000
      3      -3.7835      2.00000
      4      -3.7138      2.00000
      5      -3.6643      2.00000
      6      -3.5528      2.00000
      7      -3.4169      2.00000
      8      -3.2113      2.00000
      9      -1.0373      2.00000
     10      -0.8721      2.00000
     11      -0.7895      2.00000
     12      -0.7312      2.00000
     13      -0.5746      2.00000
     14      -0.3738      2.00000
     15       1.6225      2.00000
     16       1.7765      2.00000
     17       2.0130      2.00000
     18       2.0478      2.00000
     19       2.1026      2.00000
     20       2.2123      2.00000
     21       2.2548      2.00000
     22       2.4603      2.00000
     23       3.2561      2.00000
     24       3.3489      2.00000
     25       3.3924      2.00000
     26       3.4483      2.00000
     27       3.5886      2.00000
     28       3.6167      2.00000
     29       4.6339      2.00000
     30       4.7799      2.00000
     31       5.0325      2.00000
     32       5.0680      2.00000
     33       6.9558      0.00000
     34       6.9953      0.00000
     35       7.0429      0.00000
     36       7.1081      0.00000
     37       7.2622      0.00000
     38       7.2716      0.00000
     39       7.5065      0.00000
     40       7.5808      0.00000
     41       8.8352      0.00000
     42       8.9656      0.00000
     43       9.2311      0.00000
     44       9.3133      0.00000
     45       9.8571      0.00000
     46       9.8992      0.00000
     47       9.9629      0.00000
     48      10.0845      0.00000

 k-point     7 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.5517      2.00000
      2      -5.3497      2.00000
      3      -3.8435      2.00000
      4      -3.7332      2.00000
      5      -3.6194      2.00000
      6      -3.4647      2.00000
      7      -3.4118      2.00000
      8      -3.3386      2.00000
      9      -0.9158      2.00000
     10      -0.8875      2.00000
     11      -0.8149      2.00000
     12      -0.6296      2.00000
     13      -0.5316      2.00000
     14      -0.4404      2.00000
     15       1.5613      2.00000
     16       1.7805      2.00000
     17       1.9433      2.00000
     18       2.0647      2.00000
     19       2.1371      2.00000
     20       2.1848      2.00000
     21       2.1895      2.00000
     22       2.3344      2.00000
     23       3.1850      2.00000
     24       3.4157      2.00000
     25       3.4684      2.00000
     26       3.5204      2.00000
     27       3.5550      2.00000
     28       3.5800      2.00000
     29       4.7216      2.00000
     30       4.8606      2.00000
     31       4.9406      2.00000
     32       5.0709      2.00000
     33       6.9268      0.00000
     34       7.0637      0.00000
     35       7.0711      0.00000
     36       7.1957      0.00000
     37       7.2522      0.00000
     38       7.2758      0.00000
     39       7.4624      0.00000
     40       7.6816      0.00000
     41       8.9294      0.00000
     42       9.0527      0.00000
     43       9.1164      0.00000
     44       9.2966      0.00000
     45       9.8472      0.00000
     46       9.8994      0.00000
     47       9.9269      0.00000
     48      10.0631      0.00000

 k-point     8 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1      -5.5191      2.00000
      2      -5.3853      2.00000
      3      -3.8369      2.00000
      4      -3.7667      2.00000
      5      -3.5700      2.00000
      6      -3.5089      2.00000
      7      -3.4253      2.00000
      8      -3.3052      2.00000
      9      -1.0623      2.00000
     10      -0.7899      2.00000
     11      -0.6748      2.00000
     12      -0.6156      2.00000
     13      -0.5697      2.00000
     14      -0.4388      2.00000
     15       1.5368      2.00000
     16       1.6864      2.00000
     17       1.9498      2.00000
     18       2.0068      2.00000
     19       2.0400      2.00000
     20       2.1560      2.00000
     21       2.2663      2.00000
     22       2.3812      2.00000
     23       3.3302      2.00000
     24       3.3613      2.00000
     25       3.4502      2.00000
     26       3.4978      2.00000
     27       3.5552      2.00000
     28       3.6185      2.00000
     29       4.7123      2.00000
     30       4.7844      2.00000
     31       5.0363      2.00000
     32       5.0866      2.00000
     33       6.9841      0.00000
     34       7.0262      0.00000
     35       7.1285      0.00000
     36       7.1668      0.00000
     37       7.2627      0.00000
     38       7.3037      0.00000
     39       7.5463      0.00000
     40       7.6112      0.00000
     41       8.8989      0.00000
     42       8.9718      0.00000
     43       9.2342      0.00000
     44       9.2962      0.00000
     45       9.8135      0.00000
     46       9.9125      0.00000
     47       9.9753      0.00000
     48      10.0632      0.00000

 k-point     9 :       0.5000    0.5000    0.5000
  band No.  band energies     occupation 
      1      -5.5373      2.00000
      2      -5.3800      2.00000
      3      -3.8582      2.00000
      4      -3.6676      2.00000
      5      -3.5561      2.00000
      6      -3.5194      2.00000
      7      -3.4333      2.00000
      8      -3.3172      2.00000
      9      -1.0628      2.00000
     10      -0.9050      2.00000
     11      -0.7552      2.00000
     12      -0.6324      2.00000
     13      -0.5868      2.00000
     14      -0.4484      2.00000
     15       1.6261      2.00000
     16       1.8201      2.00000
     17       1.9983      2.00000
     18       2.0928      2.00000
     19       2.1613      2.00000
     20       2.1918      2.00000
     21       2.2925      2.00000
     22       2.3649      2.00000
     23       3.2730      2.00000
     24       3.3654      2.00000
     25       3.4145      2.00000
     26       3.4390      2.00000
     27       3.4951      2.00000
     28       3.6101      2.00000
     29       4.7273      2.00000
     30       4.7878      2.00000
     31       4.9659      2.00000
     32       5.0322      2.00000
     33       6.9331      0.00000
     34       6.9578      0.00000
     35       7.0417      0.00000
     36       7.1153      0.00000
     37       7.2068      0.00000
     38       7.3305      0.00000
     39       7.5106      0.00000
     40       7.6110      0.00000
     41       8.9023      0.00000
     42       8.9834      0.00000
     43       9.1885      0.00000
     44       9.2745      0.00000
     45       9.8750      0.00000
     46       9.8899      0.00000
     47       9.9918      0.00000
     48      10.1396      0.00000

 k-point    10 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.9706      2.00000
      2      -4.3324      2.00000
      3      -4.1283      2.00000
      4      -4.0727      2.00000
      5      -3.9806      2.00000
      6      -3.8015      2.00000
      7      -2.3481      2.00000
      8      -2.1434      2.00000
      9      -2.0061      2.00000
     10      -1.8130      2.00000
     11      -0.8596      2.00000
     12      -0.7572      2.00000
     13      -0.5860      2.00000
     14      -0.5080      2.00000
     15      -0.0805      2.00000
     16       2.1348      2.00000
     17       2.2126      2.00000
     18       2.2788      2.00000
     19       2.3694      2.00000
     20       2.9526      2.00000
     21       3.0255      2.00000
     22       3.0620      2.00000
     23       3.1921      2.00000
     24       3.2461      2.00000
     25       3.3644      2.00000
     26       4.1058      2.00000
     27       4.2724      2.00000
     28       4.3715      2.00000
     29       4.4693      2.00000
     30       4.6015      2.00000
     31       4.8549      2.00000
     32       4.9020      2.00000
     33       6.2235      0.00000
     34       7.0920      0.00000
     35       7.3823      0.00000
     36       7.4531      0.00000
     37       7.5039      0.00000
     38       7.6507      0.00000
     39       7.7342      0.00000
     40       7.8671      0.00000
     41       7.9095      0.00000
     42       7.9439      0.00000
     43       8.0242      0.00000
     44       9.0412      0.00000
     45       9.0733      0.00000
     46       9.1732      0.00000
     47       9.2505      0.00000
     48       9.2991      0.00000

 k-point    11 :       0.0000    0.2500    0.2500
  band No.  band energies     occupation 
      1      -5.9724      2.00000
      2      -4.2529      2.00000
      3      -4.1678      2.00000
      4      -4.0830      2.00000
      5      -4.0223      2.00000
      6      -3.8089      2.00000
      7      -2.1972      2.00000
      8      -2.0823      2.00000
      9      -2.0480      2.00000
     10      -1.9949      2.00000
     11      -0.7805      2.00000
     12      -0.6953      2.00000
     13      -0.6724      2.00000
     14      -0.5996      2.00000
     15      -0.0097      2.00000
     16       2.2105      2.00000
     17       2.2373      2.00000
     18       2.2764      2.00000
     19       2.2936      2.00000
     20       2.9837      2.00000
     21       3.0441      2.00000
     22       3.1035      2.00000
     23       3.1659      2.00000
     24       3.2401      2.00000
     25       3.2970      2.00000
     26       4.1931      2.00000
     27       4.2830      2.00000
     28       4.3414      2.00000
     29       4.4168      2.00000
     30       4.4721      2.00000
     31       4.8597      2.00000
     32       4.9388      2.00000
     33       6.2262      0.00000
     34       7.1153      0.00000
     35       7.4032      0.00000
     36       7.4440      0.00000
     37       7.5644      0.00000
     38       7.5873      0.00000
     39       7.7506      0.00000
     40       7.8807      0.00000
     41       7.9128      0.00000
     42       7.9777      0.00000
     43       8.0475      0.00000
     44       9.0836      0.00000
     45       9.1115      0.00000
     46       9.1981      0.00000
     47       9.2352      0.00000
     48       9.2723      0.00000

 k-point    12 :       0.2500    0.0000    0.2500
  band No.  band energies     occupation 
      1      -5.9713      2.00000
      2      -4.2790      2.00000
      3      -4.1780      2.00000
      4      -4.0438      2.00000
      5      -4.0298      2.00000
      6      -3.7986      2.00000
      7      -2.2354      2.00000
      8      -2.1139      2.00000
      9      -2.0344      2.00000
     10      -1.9485      2.00000
     11      -0.7991      2.00000
     12      -0.7098      2.00000
     13      -0.6267      2.00000
     14      -0.5680      2.00000
     15      -0.0493      2.00000
     16       2.1851      2.00000
     17       2.2206      2.00000
     18       2.2858      2.00000
     19       2.3081      2.00000
     20       2.9487      2.00000
     21       3.0286      2.00000
     22       3.1242      2.00000
     23       3.1667      2.00000
     24       3.2498      2.00000
     25       3.3290      2.00000
     26       4.1609      2.00000
     27       4.3047      2.00000
     28       4.3371      2.00000
     29       4.4161      2.00000
     30       4.5319      2.00000
     31       4.8696      2.00000
     32       4.8941      2.00000
     33       6.2282      0.00000
     34       7.1158      0.00000
     35       7.4094      0.00000
     36       7.4554      0.00000
     37       7.5398      0.00000
     38       7.6421      0.00000
     39       7.7271      0.00000
     40       7.8835      0.00000
     41       7.9089      0.00000
     42       7.9776      0.00000
     43       8.0104      0.00000
     44       9.0546      0.00000
     45       9.1367      0.00000
     46       9.1530      0.00000
     47       9.2206      0.00000
     48       9.2835      0.00000

 k-point    13 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.5210      2.00000
      2      -5.0334      2.00000
      3      -4.4713      2.00000
      4      -4.1717      2.00000
      5      -3.9348      2.00000
      6      -3.3786      2.00000
      7      -2.9048      2.00000
      8      -2.7000      2.00000
      9      -1.3841      2.00000
     10      -1.2309      2.00000
     11      -0.9429      2.00000
     12      -0.3705      2.00000
     13       0.0161      2.00000
     14       0.6546      2.00000
     15       1.0639      2.00000
     16       1.5861      2.00000
     17       1.6384      2.00000
     18       1.7391      2.00000
     19       2.2255      2.00000
     20       2.3778      2.00000
     21       2.5418      2.00000
     22       2.6548      2.00000
     23       2.7575      2.00000
     24       3.0348      2.00000
     25       3.3118      2.00000
     26       3.4475      2.00000
     27       3.6298      2.00000
     28       3.7818      2.00000
     29       3.8509      2.00000
     30       4.3525      2.00000
     31       4.4017      2.00000
     32       4.9176      2.00000
     33       6.9286      0.00000
     34       7.3821      0.00000
     35       7.6821      0.00000
     36       7.8476      0.00000
     37       8.0203      0.00000
     38       8.2166      0.00000
     39       8.3103      0.00000
     40       8.4876      0.00000
     41       8.5947      0.00000
     42       9.0318      0.00000
     43       9.1123      0.00000
     44       9.2486      0.00000
     45       9.3473      0.00000
     46       9.4046      0.00000
     47       9.7728      0.00000
     48      10.0159      0.00000

 k-point    14 :       0.0000    0.5000    0.2500
  band No.  band energies     occupation 
      1      -5.5335      2.00000
      2      -4.9940      2.00000
      3      -4.4882      2.00000
      4      -4.1520      2.00000
      5      -3.9907      2.00000
      6      -3.3555      2.00000
      7      -2.8712      2.00000
      8      -2.7579      2.00000
      9      -1.3131      2.00000
     10      -1.2644      2.00000
     11      -0.9896      2.00000
     12      -0.1574      2.00000
     13      -0.1081      2.00000
     14       0.6816      2.00000
     15       1.0004      2.00000
     16       1.6008      2.00000
     17       1.6324      2.00000
     18       1.7022      2.00000
     19       2.2749      2.00000
     20       2.3899      2.00000
     21       2.4716      2.00000
     22       2.7137      2.00000
     23       2.7409      2.00000
     24       2.9870      2.00000
     25       3.2982      2.00000
     26       3.4410      2.00000
     27       3.6483      2.00000
     28       3.7414      2.00000
     29       3.8153      2.00000
     30       4.3642      2.00000
     31       4.4122      2.00000
     32       4.9490      2.00000
     33       6.9610      0.00000
     34       7.4555      0.00000
     35       7.6479      0.00000
     36       7.9116      0.00000
     37       8.0748      0.00000
     38       8.2344      0.00000
     39       8.3942      0.00000
     40       8.4595      0.00000
     41       8.5864      0.00000
     42       8.9382      0.00000
     43       9.1160      0.00000
     44       9.2164      0.00000
     45       9.2932      0.00000
     46       9.5141      0.00000
     47       9.8211      0.00000
     48       9.9170      0.00000

 k-point    15 :       0.2500    0.0000    0.5000
  band No.  band energies     occupation 
      1      -5.5216      2.00000
      2      -5.0104      2.00000
      3      -4.5171      2.00000
      4      -4.0833      2.00000
      5      -4.0158      2.00000
      6      -3.3793      2.00000
      7      -2.8601      2.00000
      8      -2.7609      2.00000
      9      -1.3637      2.00000
     10      -1.2387      2.00000
     11      -0.9106      2.00000
     12      -0.2047      2.00000
     13      -0.0910      2.00000
     14       0.7244      2.00000
     15       0.9855      2.00000
     16       1.5687      2.00000
     17       1.6096      2.00000
     18       1.6793      2.00000
     19       2.2643      2.00000
     20       2.3496      2.00000
     21       2.4510      2.00000
     22       2.6840      2.00000
     23       2.7607      2.00000
     24       2.9839      2.00000
     25       3.3401      2.00000
     26       3.4672      2.00000
     27       3.6944      2.00000
     28       3.7417      2.00000
     29       3.8313      2.00000
     30       4.3402      2.00000
     31       4.4673      2.00000
     32       4.9119      2.00000
     33       6.9544      0.00000
     34       7.4308      0.00000
     35       7.6694      0.00000
     36       7.9940      0.00000
     37       8.0267      0.00000
     38       8.2387      0.00000
     39       8.3869      0.00000
     40       8.4777      0.00000
     41       8.5691      0.00000
     42       9.0671      0.00000
     43       9.1071      0.00000
     44       9.2160      0.00000
     45       9.3142      0.00000
     46       9.4698      0.00000
     47       9.7991      0.00000
     48       9.8466      0.00000

 k-point    16 :       0.2500    0.2500   -0.2500
  band No.  band energies     occupation 
      1      -5.5189      2.00000
      2      -5.0204      2.00000
      3      -4.5017      2.00000
      4      -4.1330      2.00000
      5      -3.9586      2.00000
      6      -3.4064      2.00000
      7      -2.8679      2.00000
      8      -2.7413      2.00000
      9      -1.3750      2.00000
     10      -1.1973      2.00000
     11      -0.9241      2.00000
     12      -0.2951      2.00000
     13      -0.0120      2.00000
     14       0.7091      2.00000
     15       1.0005      2.00000
     16       1.5241      2.00000
     17       1.6044      2.00000
     18       1.7685      2.00000
     19       2.1683      2.00000
     20       2.3566      2.00000
     21       2.4659      2.00000
     22       2.6673      2.00000
     23       2.7667      2.00000
     24       2.9821      2.00000
     25       3.3435      2.00000
     26       3.4595      2.00000
     27       3.6841      2.00000
     28       3.7949      2.00000
     29       3.8579      2.00000
     30       4.3548      2.00000
     31       4.4554      2.00000
     32       4.9218      2.00000
     33       6.9480      0.00000
     34       7.4054      0.00000
     35       7.7161      0.00000
     36       7.8840      0.00000
     37       8.0366      0.00000
     38       8.2313      0.00000
     39       8.3518      0.00000
     40       8.4923      0.00000
     41       8.6038      0.00000
     42       9.0113      0.00000
     43       9.1146      0.00000
     44       9.2716      0.00000
     45       9.3699      0.00000
     46       9.4144      0.00000
     47       9.7550      0.00000
     48       9.9344      0.00000

 k-point    17 :       0.5000    0.2500    0.5000
  band No.  band energies     occupation 
      1      -5.5269      2.00000
      2      -5.0233      2.00000
      3      -4.4822      2.00000
      4      -4.1295      2.00000
      5      -3.9749      2.00000
      6      -3.3746      2.00000
      7      -2.8407      2.00000
      8      -2.7670      2.00000
      9      -1.3659      2.00000
     10      -1.2761      2.00000
     11      -0.9365      2.00000
     12      -0.2716      2.00000
     13      -0.0964      2.00000
     14       0.6856      2.00000
     15       1.0607      2.00000
     16       1.6056      2.00000
     17       1.6723      2.00000
     18       1.7274      2.00000
     19       2.2791      2.00000
     20       2.3523      2.00000
     21       2.5330      2.00000
     22       2.6494      2.00000
     23       2.7382      2.00000
     24       3.0324      2.00000
     25       3.3331      2.00000
     26       3.4276      2.00000
     27       3.6995      2.00000
     28       3.7541      2.00000
     29       3.7843      2.00000
     30       4.3439      2.00000
     31       4.3972      2.00000
     32       4.8862      2.00000
     33       6.9274      0.00000
     34       7.3767      0.00000
     35       7.6855      0.00000
     36       7.8794      0.00000
     37       8.0257      0.00000
     38       8.2101      0.00000
     39       8.4000      0.00000
     40       8.4139      0.00000
     41       8.6313      0.00000
     42       9.0107      0.00000
     43       9.1538      0.00000
     44       9.2235      0.00000
     45       9.3238      0.00000
     46       9.4477      0.00000
     47       9.8326      0.00000
     48       9.9419      0.00000

 k-point    18 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.5274      2.00000
      2      -5.0051      2.00000
      3      -4.4975      2.00000
      4      -4.1676      2.00000
      5      -3.9331      2.00000
      6      -3.3930      2.00000
      7      -2.8669      2.00000
      8      -2.7617      2.00000
      9      -1.3668      2.00000
     10      -1.1977      2.00000
     11      -0.8994      2.00000
     12      -0.3763      2.00000
     13      -0.0049      2.00000
     14       0.7064      2.00000
     15       1.0225      2.00000
     16       1.5722      2.00000
     17       1.6588      2.00000
     18       1.7214      2.00000
     19       2.2145      2.00000
     20       2.3436      2.00000
     21       2.4458      2.00000
     22       2.6566      2.00000
     23       2.7652      2.00000
     24       2.9990      2.00000
     25       3.3074      2.00000
     26       3.4687      2.00000
     27       3.6758      2.00000
     28       3.8098      2.00000
     29       3.8488      2.00000
     30       4.3391      2.00000
     31       4.4879      2.00000
     32       4.8860      2.00000
     33       6.9313      0.00000
     34       7.3893      0.00000
     35       7.6818      0.00000
     36       7.8808      0.00000
     37       8.0477      0.00000
     38       8.2271      0.00000
     39       8.3057      0.00000
     40       8.4400      0.00000
     41       8.6959      0.00000
     42       8.9896      0.00000
     43       9.1740      0.00000
     44       9.2825      0.00000
     45       9.3336      0.00000
     46       9.4397      0.00000
     47       9.7429      0.00000
     48       9.9935      0.00000

 k-point    19 :       0.2500   -0.2500   -0.2500
  band No.  band energies     occupation 
      1      -5.5262      2.00000
      2      -5.0219      2.00000
      3      -4.5010      2.00000
      4      -4.0707      2.00000
      5      -4.0012      2.00000
      6      -3.4182      2.00000
      7      -2.8271      2.00000
      8      -2.7505      2.00000
      9      -1.3565      2.00000
     10      -1.2829      2.00000
     11      -0.9062      2.00000
     12      -0.2869      2.00000
     13      -0.1510      2.00000
     14       0.7231      2.00000
     15       1.0684      2.00000
     16       1.5780      2.00000
     17       1.6698      2.00000
     18       1.7653      2.00000
     19       2.2746      2.00000
     20       2.3543      2.00000
     21       2.4836      2.00000
     22       2.6788      2.00000
     23       2.7236      2.00000
     24       3.0160      2.00000
     25       3.3589      2.00000
     26       3.3924      2.00000
     27       3.7016      2.00000
     28       3.7648      2.00000
     29       3.8638      2.00000
     30       4.2657      2.00000
     31       4.4457      2.00000
     32       4.8751      2.00000
     33       6.8973      0.00000
     34       7.3413      0.00000
     35       7.6758      0.00000
     36       7.9335      0.00000
     37       8.0685      0.00000
     38       8.1996      0.00000
     39       8.3734      0.00000
     40       8.4483      0.00000
     41       8.5583      0.00000
     42       9.0734      0.00000
     43       9.1665      0.00000
     44       9.2407      0.00000
     45       9.3314      0.00000
     46       9.4797      0.00000
     47       9.8209      0.00000
     48       9.9426      0.00000

 k-point    20 :       0.5000    0.5000    0.2500
  band No.  band energies     occupation 
      1      -5.5264      2.00000
      2      -5.0200      2.00000
      3      -4.4982      2.00000
      4      -4.1325      2.00000
      5      -3.9541      2.00000
      6      -3.3648      2.00000
      7      -2.8876      2.00000
      8      -2.7418      2.00000
      9      -1.3749      2.00000
     10      -1.2143      2.00000
     11      -0.9810      2.00000
     12      -0.3246      2.00000
     13      -0.0204      2.00000
     14       0.6583      2.00000
     15       1.0543      2.00000
     16       1.5788      2.00000
     17       1.6633      2.00000
     18       1.7634      2.00000
     19       2.2661      2.00000
     20       2.3829      2.00000
     21       2.5022      2.00000
     22       2.6626      2.00000
     23       2.7365      2.00000
     24       3.0349      2.00000
     25       3.2787      2.00000
     26       3.4844      2.00000
     27       3.6315      2.00000
     28       3.7838      2.00000
     29       3.8225      2.00000
     30       4.3539      2.00000
     31       4.3973      2.00000
     32       4.9184      2.00000
     33       6.9318      0.00000
     34       7.4025      0.00000
     35       7.6420      0.00000
     36       7.8894      0.00000
     37       8.0138      0.00000
     38       8.1817      0.00000
     39       8.2842      0.00000
     40       8.5000      0.00000
     41       8.5989      0.00000
     42       8.9839      0.00000
     43       9.1353      0.00000
     44       9.2273      0.00000
     45       9.3801      0.00000
     46       9.4309      0.00000
     47       9.7892      0.00000
     48       9.9976      0.00000

 k-point    21 :       0.0000    0.2500    0.5000
  band No.  band energies     occupation 
      1      -5.5246      2.00000
      2      -5.0127      2.00000
      3      -4.4791      2.00000
      4      -4.1513      2.00000
      5      -3.9893      2.00000
      6      -3.3614      2.00000
      7      -2.8751      2.00000
      8      -2.7583      2.00000
      9      -1.2881      2.00000
     10      -1.2565      2.00000
     11      -0.9986      2.00000
     12      -0.1603      2.00000
     13      -0.1063      2.00000
     14       0.7105      2.00000
     15       0.9906      2.00000
     16       1.5619      2.00000
     17       1.6196      2.00000
     18       1.7139      2.00000
     19       2.2912      2.00000
     20       2.3469      2.00000
     21       2.4438      2.00000
     22       2.7036      2.00000
     23       2.7289      2.00000
     24       2.9661      2.00000
     25       3.3483      2.00000
     26       3.4590      2.00000
     27       3.6547      2.00000
     28       3.7618      2.00000
     29       3.8335      2.00000
     30       4.3621      2.00000
     31       4.4080      2.00000
     32       4.9500      2.00000
     33       6.9639      0.00000
     34       7.4482      0.00000
     35       7.7028      0.00000
     36       7.9901      0.00000
     37       8.0160      0.00000
     38       8.2327      0.00000
     39       8.3608      0.00000
     40       8.4796      0.00000
     41       8.5497      0.00000
     42       9.0043      0.00000
     43       9.0979      0.00000
     44       9.1929      0.00000
     45       9.2976      0.00000
     46       9.5354      0.00000
     47       9.8036      0.00000
     48       9.8954      0.00000

 k-point    22 :      -0.2500    0.2500   -0.2500
  band No.  band energies     occupation 
      1      -5.5286      2.00000
      2      -5.0030      2.00000
      3      -4.5017      2.00000
      4      -4.1345      2.00000
      5      -3.9697      2.00000
      6      -3.3936      2.00000
      7      -2.8646      2.00000
      8      -2.7502      2.00000
      9      -1.3543      2.00000
     10      -1.2417      2.00000
     11      -0.9034      2.00000
     12      -0.2785      2.00000
     13      -0.0889      2.00000
     14       0.7290      2.00000
     15       1.0173      2.00000
     16       1.5884      2.00000
     17       1.6334      2.00000
     18       1.7282      2.00000
     19       2.2412      2.00000
     20       2.3177      2.00000
     21       2.4692      2.00000
     22       2.6733      2.00000
     23       2.7369      2.00000
     24       3.0106      2.00000
     25       3.3249      2.00000
     26       3.4559      2.00000
     27       3.6991      2.00000
     28       3.7981      2.00000
     29       3.8308      2.00000
     30       4.3001      2.00000
     31       4.4687      2.00000
     32       4.8825      2.00000
     33       6.9255      0.00000
     34       7.4326      0.00000
     35       7.6539      0.00000
     36       7.9072      0.00000
     37       8.0418      0.00000
     38       8.2504      0.00000
     39       8.3790      0.00000
     40       8.4933      0.00000
     41       8.6045      0.00000
     42       9.0390      0.00000
     43       9.1713      0.00000
     44       9.2272      0.00000
     45       9.2992      0.00000
     46       9.5195      0.00000
     47       9.7715      0.00000
     48       9.9502      0.00000

 k-point    23 :       0.2500    0.5000    0.5000
  band No.  band energies     occupation 
      1      -5.5310      2.00000
      2      -5.0127      2.00000
      3      -4.5095      2.00000
      4      -4.0638      2.00000
      5      -4.0007      2.00000
      6      -3.4069      2.00000
      7      -2.8458      2.00000
      8      -2.7507      2.00000
      9      -1.3673      2.00000
     10      -1.2795      2.00000
     11      -0.8968      2.00000
     12      -0.2882      2.00000
     13      -0.1584      2.00000
     14       0.7360      2.00000
     15       1.0533      2.00000
     16       1.5958      2.00000
     17       1.6821      2.00000
     18       1.7553      2.00000
     19       2.3107      2.00000
     20       2.3623      2.00000
     21       2.4685      2.00000
     22       2.6725      2.00000
     23       2.7144      2.00000
     24       3.0302      2.00000
     25       3.3174      2.00000
     26       3.4403      2.00000
     27       3.7008      2.00000
     28       3.7220      2.00000
     29       3.8270      2.00000
     30       4.3096      2.00000
     31       4.4614      2.00000
     32       4.8468      2.00000
     33       6.8967      0.00000
     34       7.3389      0.00000
     35       7.6684      0.00000
     36       7.9403      0.00000
     37       8.0357      0.00000
     38       8.2099      0.00000
     39       8.3813      0.00000
     40       8.4543      0.00000
     41       8.5639      0.00000
     42       9.0924      0.00000
     43       9.1833      0.00000
     44       9.2472      0.00000
     45       9.3068      0.00000
     46       9.4495      0.00000
     47       9.8401      0.00000
     48       9.9296      0.00000

 k-point    24 :       0.5000    0.0000    0.2500
  band No.  band energies     occupation 
      1      -5.5239      2.00000
      2      -5.0215      2.00000
      3      -4.5029      2.00000
      4      -4.0858      2.00000
      5      -4.0116      2.00000
      6      -3.3666      2.00000
      7      -2.8473      2.00000
      8      -2.7587      2.00000
      9      -1.3378      2.00000
     10      -1.2646      2.00000
     11      -1.0005      2.00000
     12      -0.2334      2.00000
     13      -0.0839      2.00000
     14       0.6767      2.00000
     15       1.0378      2.00000
     16       1.5792      2.00000
     17       1.6471      2.00000
     18       1.7609      2.00000
     19       2.2828      2.00000
     20       2.3924      2.00000
     21       2.4971      2.00000
     22       2.6862      2.00000
     23       2.7225      2.00000
     24       3.0204      2.00000
     25       3.2490      2.00000
     26       3.4875      2.00000
     27       3.6731      2.00000
     28       3.7602      2.00000
     29       3.8364      2.00000
     30       4.3470      2.00000
     31       4.3733      2.00000
     32       4.9149      2.00000
     33       6.9436      0.00000
     34       7.4300      0.00000
     35       7.6765      0.00000
     36       7.8923      0.00000
     37       7.9853      0.00000
     38       8.1934      0.00000
     39       8.3576      0.00000
     40       8.4689      0.00000
     41       8.5867      0.00000
     42       9.0202      0.00000
     43       9.0826      0.00000
     44       9.1895      0.00000
     45       9.3274      0.00000
     46       9.4968      0.00000
     47       9.8465      0.00000
     48       9.9502      0.00000

 k-point    25 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7170      2.00000
      2      -4.7664      2.00000
      3      -4.6582      2.00000
      4      -3.8312      2.00000
      5      -3.6705      2.00000
      6      -3.4098      2.00000
      7      -3.3028      2.00000
      8      -2.5565      2.00000
      9      -1.5734      2.00000
     10      -1.1640      2.00000
     11      -1.0532      2.00000
     12      -0.5117      2.00000
     13      -0.1184      2.00000
     14       0.3530      2.00000
     15       0.4414      2.00000
     16       1.4115      2.00000
     17       2.1525      2.00000
     18       2.1968      2.00000
     19       2.2660      2.00000
     20       2.4287      2.00000
     21       2.8071      2.00000
     22       2.9148      2.00000
     23       3.0064      2.00000
     24       3.1983      2.00000
     25       3.4879      2.00000
     26       3.5394      2.00000
     27       3.7666      2.00000
     28       3.8177      2.00000
     29       3.9400      2.00000
     30       4.1027      2.00000
     31       4.2659      2.00000
     32       5.3542      2.00000
     33       6.7772      0.00000
     34       7.3563      0.00000
     35       7.6268      0.00000
     36       7.7300      0.00000
     37       7.8594      0.00000
     38       8.1975      0.00000
     39       8.2637      0.00000
     40       8.4930      0.00000
     41       8.5413      0.00000
     42       8.6133      0.00000
     43       8.7141      0.00000
     44       8.7647      0.00000
     45       8.9039      0.00000
     46       8.9528      0.00000
     47       9.1966      0.00000
     48       9.2347      0.00000

 k-point    26 :       0.0000   -0.2500    0.2500
  band No.  band energies     occupation 
      1      -5.7131      2.00000
      2      -4.7917      2.00000
      3      -4.6260      2.00000
      4      -3.8464      2.00000
      5      -3.6427      2.00000
      6      -3.4082      2.00000
      7      -3.3691      2.00000
      8      -2.5324      2.00000
      9      -1.6170      2.00000
     10      -1.0903      2.00000
     11      -1.0538      2.00000
     12      -0.2959      2.00000
     13      -0.2529      2.00000
     14       0.3358      2.00000
     15       0.4235      2.00000
     16       1.3755      2.00000
     17       2.0607      2.00000
     18       2.1980      2.00000
     19       2.2869      2.00000
     20       2.4003      2.00000
     21       2.7629      2.00000
     22       2.8929      2.00000
     23       2.9870      2.00000
     24       3.2370      2.00000
     25       3.4895      2.00000
     26       3.5551      2.00000
     27       3.7639      2.00000
     28       3.8387      2.00000
     29       4.0189      2.00000
     30       4.1003      2.00000
     31       4.1967      2.00000
     32       5.4195      2.00000
     33       6.8547      0.00000
     34       7.4833      0.00000
     35       7.5587      0.00000
     36       7.7969      0.00000
     37       7.8397      0.00000
     38       8.1594      0.00000
     39       8.2636      0.00000
     40       8.4789      0.00000
     41       8.5518      0.00000
     42       8.6395      0.00000
     43       8.7079      0.00000
     44       8.7589      0.00000
     45       8.8807      0.00000
     46       8.9954      0.00000
     47       9.2254      0.00000
     48       9.2890      0.00000

 k-point    27 :       0.2500    0.0000   -0.2500
  band No.  band energies     occupation 
      1      -5.7126      2.00000
      2      -4.7666      2.00000
      3      -4.6784      2.00000
      4      -3.7544      2.00000
      5      -3.6972      2.00000
      6      -3.4342      2.00000
      7      -3.3317      2.00000
      8      -2.5344      2.00000
      9      -1.5924      2.00000
     10      -1.1542      2.00000
     11      -1.0682      2.00000
     12      -0.3699      2.00000
     13      -0.2189      2.00000
     14       0.3624      2.00000
     15       0.4364      2.00000
     16       1.3857      2.00000
     17       2.1073      2.00000
     18       2.1724      2.00000
     19       2.3197      2.00000
     20       2.4060      2.00000
     21       2.8351      2.00000
     22       2.8786      2.00000
     23       2.9881      2.00000
     24       3.2151      2.00000
     25       3.4899      2.00000
     26       3.5397      2.00000
     27       3.7778      2.00000
     28       3.8599      2.00000
     29       3.9652      2.00000
     30       4.0913      2.00000
     31       4.2223      2.00000
     32       5.3745      2.00000
     33       6.8186      0.00000
     34       7.4576      0.00000
     35       7.5399      0.00000
     36       7.7752      0.00000
     37       7.8405      0.00000
     38       8.1780      0.00000
     39       8.2150      0.00000
     40       8.5364      0.00000
     41       8.5619      0.00000
     42       8.6244      0.00000
     43       8.7218      0.00000
     44       8.7617      0.00000
     45       8.8686      0.00000
     46       8.9445      0.00000
     47       9.1966      0.00000
     48       9.2322      0.00000

 k-point    28 :       0.2500    0.2500    0.5000
  band No.  band energies     occupation 
      1      -5.7154      2.00000
      2      -4.7542      2.00000
      3      -4.6806      2.00000
      4      -3.8161      2.00000
      5      -3.6441      2.00000
      6      -3.4221      2.00000
      7      -3.3344      2.00000
      8      -2.5431      2.00000
      9      -1.5981      2.00000
     10      -1.1415      2.00000
     11      -1.0723      2.00000
     12      -0.4484      2.00000
     13      -0.1373      2.00000
     14       0.3469      2.00000
     15       0.4372      2.00000
     16       1.3978      2.00000
     17       2.1318      2.00000
     18       2.2283      2.00000
     19       2.2710      2.00000
     20       2.3861      2.00000
     21       2.8054      2.00000
     22       2.9275      2.00000
     23       2.9867      2.00000
     24       3.2018      2.00000
     25       3.5100      2.00000
     26       3.5243      2.00000
     27       3.7852      2.00000
     28       3.8259      2.00000
     29       3.9398      2.00000
     30       4.1112      2.00000
     31       4.2302      2.00000
     32       5.3745      2.00000
     33       6.7952      0.00000
     34       7.3773      0.00000
     35       7.6009      0.00000
     36       7.7881      0.00000
     37       7.8349      0.00000
     38       8.1828      0.00000
     39       8.2791      0.00000
     40       8.5038      0.00000
     41       8.5465      0.00000
     42       8.6329      0.00000
     43       8.6976      0.00000
     44       8.7813      0.00000
     45       8.8847      0.00000
     46       8.9666      0.00000
     47       9.1793      0.00000
     48       9.2144      0.00000

 k-point    29 :      -0.2500    0.5000   -0.2500
  band No.  band energies     occupation 
      1      -5.7183      2.00000
      2      -4.7469      2.00000
      3      -4.6857      2.00000
      4      -3.8133      2.00000
      5      -3.6332      2.00000
      6      -3.4017      2.00000
      7      -3.3497      2.00000
      8      -2.5834      2.00000
      9      -1.5464      2.00000
     10      -1.1675      2.00000
     11      -1.0858      2.00000
     12      -0.3914      2.00000
     13      -0.2308      2.00000
     14       0.3771      2.00000
     15       0.4285      2.00000
     16       1.4127      2.00000
     17       2.1789      2.00000
     18       2.1984      2.00000
     19       2.3208      2.00000
     20       2.3711      2.00000
     21       2.8220      2.00000
     22       2.9190      2.00000
     23       3.0172      2.00000
     24       3.1881      2.00000
     25       3.4360      2.00000
     26       3.5292      2.00000
     27       3.8006      2.00000
     28       3.8442      2.00000
     29       4.0263      2.00000
     30       4.0630      2.00000
     31       4.1732      2.00000
     32       5.3382      2.00000
     33       6.7927      0.00000
     34       7.4166      0.00000
     35       7.6004      0.00000
     36       7.7580      0.00000
     37       7.7938      0.00000
     38       8.1845      0.00000
     39       8.2266      0.00000
     40       8.4920      0.00000
     41       8.5708      0.00000
     42       8.6225      0.00000
     43       8.6990      0.00000
     44       8.7957      0.00000
     45       8.8468      0.00000
     46       8.9879      0.00000
     47       9.2200      0.00000
     48       9.3014      0.00000

 k-point    30 :       0.5000   -0.2500   -0.2500
  band No.  band energies     occupation 
      1      -5.7155      2.00000
      2      -4.8053      2.00000
      3      -4.6449      2.00000
      4      -3.7414      2.00000
      5      -3.6684      2.00000
      6      -3.4453      2.00000
      7      -3.2989      2.00000
      8      -2.6027      2.00000
      9      -1.5290      2.00000
     10      -1.1940      2.00000
     11      -1.0974      2.00000
     12      -0.4241      2.00000
     13      -0.2609      2.00000
     14       0.3819      2.00000
     15       0.4705      2.00000
     16       1.4077      2.00000
     17       2.1495      2.00000
     18       2.2074      2.00000
     19       2.3572      2.00000
     20       2.4254      2.00000
     21       2.8475      2.00000
     22       2.9373      2.00000
     23       3.0574      2.00000
     24       3.1783      2.00000
     25       3.4521      2.00000
     26       3.4899      2.00000
     27       3.8354      2.00000
     28       3.8608      2.00000
     29       3.9554      2.00000
     30       4.0519      2.00000
     31       4.1559      2.00000
     32       5.3060      2.00000
     33       6.7433      0.00000
     34       7.4264      0.00000
     35       7.5420      0.00000
     36       7.6853      0.00000
     37       7.8753      0.00000
     38       8.1530      0.00000
     39       8.2618      0.00000
     40       8.5358      0.00000
     41       8.5851      0.00000
     42       8.6498      0.00000
     43       8.6814      0.00000
     44       8.7572      0.00000
     45       8.8349      0.00000
     46       8.9556      0.00000
     47       9.2051      0.00000
     48       9.2232      0.00000

 k-point    31 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.2239      2.00000
      2      -5.1602      2.00000
      3      -4.4105      2.00000
      4      -4.2538      2.00000
      5      -4.1630      2.00000
      6      -4.0446      2.00000
      7      -2.2331      2.00000
      8      -2.1068      2.00000
      9      -1.8465      2.00000
     10      -1.7817      2.00000
     11      -0.0663      2.00000
     12       0.0036      2.00000
     13       0.3332      2.00000
     14       0.3783      2.00000
     15       1.7366      2.00000
     16       1.7909      2.00000
     17       1.8158      2.00000
     18       1.8318      2.00000
     19       1.8989      2.00000
     20       1.9031      2.00000
     21       1.9837      2.00000
     22       2.0572      2.00000
     23       2.1113      2.00000
     24       2.1417      2.00000
     25       3.7286      2.00000
     26       3.7499      2.00000
     27       3.7690      2.00000
     28       3.8283      2.00000
     29       4.1969      2.00000
     30       4.3351      2.00000
     31       4.4242      2.00000
     32       4.4882      2.00000
     33       6.6976      0.00000
     34       6.7565      0.00000
     35       7.8961      0.00000
     36       7.9445      0.00000
     37       8.0499      0.00000
     38       8.0694      0.00000
     39       8.6675      0.00000
     40       8.7007      0.00000
     41       9.6517      0.00000
     42       9.7078      0.00000
     43       9.8664      0.00000
     44       9.8963      0.00000
     45      10.1552      0.00000
     46      10.2776      0.00000
     47      10.3828      0.00000
     48      10.4546      0.00000

 k-point    32 :       0.0000    0.5000    0.5000
  band No.  band energies     occupation 
      1      -5.2804      2.00000
      2      -5.1016      2.00000
      3      -4.3522      2.00000
      4      -4.2190      2.00000
      5      -4.1866      2.00000
      6      -4.1310      2.00000
      7      -2.1168      2.00000
      8      -2.0003      2.00000
      9      -1.9626      2.00000
     10      -1.9139      2.00000
     11       0.0333      2.00000
     12       0.1717      2.00000
     13       0.1958      2.00000
     14       0.2353      2.00000
     15       1.7687      2.00000
     16       1.8173      2.00000
     17       1.8276      2.00000
     18       1.8469      2.00000
     19       1.9073      2.00000
     20       1.9388      2.00000
     21       1.9718      2.00000
     22       2.0259      2.00000
     23       2.1532      2.00000
     24       2.1755      2.00000
     25       3.6239      2.00000
     26       3.7030      2.00000
     27       3.7979      2.00000
     28       3.8206      2.00000
     29       4.2025      2.00000
     30       4.2984      2.00000
     31       4.4160      2.00000
     32       4.4826      2.00000
     33       6.6880      0.00000
     34       6.7521      0.00000
     35       7.8633      0.00000
     36       7.9968      0.00000
     37       8.0403      0.00000
     38       8.1155      0.00000
     39       8.6890      0.00000
     40       8.7988      0.00000
     41       9.7332      0.00000
     42       9.7890      0.00000
     43       9.8302      0.00000
     44       9.9307      0.00000
     45      10.1571      0.00000
     46      10.2676      0.00000
     47      10.3434      0.00000
     48      10.4001      0.00000

 k-point    33 :       0.5000    0.0000    0.5000
  band No.  band energies     occupation 
      1      -5.2407      2.00000
      2      -5.1444      2.00000
      3      -4.3890      2.00000
      4      -4.2381      2.00000
      5      -4.1507      2.00000
      6      -4.1037      2.00000
      7      -2.1433      2.00000
      8      -2.0365      2.00000
      9      -1.9383      2.00000
     10      -1.8760      2.00000
     11       0.0320      2.00000
     12       0.1192      2.00000
     13       0.2526      2.00000
     14       0.2628      2.00000
     15       1.7484      2.00000
     16       1.7602      2.00000
     17       1.8003      2.00000
     18       1.8735      2.00000
     19       1.9071      2.00000
     20       1.9426      2.00000
     21       1.9582      2.00000
     22       1.9946      2.00000
     23       2.1726      2.00000
     24       2.1921      2.00000
     25       3.6810      2.00000
     26       3.7393      2.00000
     27       3.7809      2.00000
     28       3.8064      2.00000
     29       4.2667      2.00000
     30       4.2860      2.00000
     31       4.3890      2.00000
     32       4.4492      2.00000
     33       6.7245      0.00000
     34       6.7309      0.00000
     35       7.9555      0.00000
     36       7.9901      0.00000
     37       8.0016      0.00000
     38       8.0867      0.00000
     39       8.6958      0.00000
     40       8.7580      0.00000
     41       9.7138      0.00000
     42       9.7950      0.00000
     43       9.8121      0.00000
     44       9.9001      0.00000
     45      10.1782      0.00000
     46      10.2933      0.00000
     47      10.3523      0.00000
     48      10.4351      0.00000

 k-point    34 :      -0.2500    0.5000    0.2500
  band No.  band energies     occupation 
      1      -5.1122      2.00000
      2      -4.9884      2.00000
      3      -4.8602      2.00000
      4      -4.7712      2.00000
      5      -3.3660      2.00000
      6      -3.2516      2.00000
      7      -3.0863      2.00000
      8      -2.9713      2.00000
      9      -1.0840      2.00000
     10      -0.9810      2.00000
     11      -0.8493      2.00000
     12      -0.7702      2.00000
     13       1.1284      2.00000
     14       1.2400      2.00000
     15       1.3726      2.00000
     16       1.4394      2.00000
     17       1.4558      2.00000
     18       1.5051      2.00000
     19       1.5421      2.00000
     20       1.6083      2.00000
     21       2.8119      2.00000
     22       2.8605      2.00000
     23       2.9194      2.00000
     24       3.0196      2.00000
     25       3.0564      2.00000
     26       3.0767      2.00000
     27       3.1841      2.00000
     28       3.2353      2.00000
     29       4.0912      2.00000
     30       4.1874      2.00000
     31       4.3111      2.00000
     32       4.3963      2.00000
     33       7.8484      0.00000
     34       7.9294      0.00000
     35       7.9917      0.00000
     36       8.0783      0.00000
     37       8.3444      0.00000
     38       8.3819      0.00000
     39       8.5514      0.00000
     40       8.6186      0.00000
     41       9.2735      0.00000
     42       9.3264      0.00000
     43       9.3914      0.00000
     44       9.4201      0.00000
     45       9.7083      0.00000
     46       9.7706      0.00000
     47       9.8464      0.00000
     48       9.9220      0.00000

 k-point    35 :       0.2500   -0.2500    0.5000
  band No.  band energies     occupation 
      1      -5.1267      2.00000
      2      -4.9404      2.00000
      3      -4.8813      2.00000
      4      -4.7888      2.00000
      5      -3.3129      2.00000
      6      -3.2348      2.00000
      7      -3.1305      2.00000
      8      -3.0014      2.00000
      9      -1.0543      2.00000
     10      -0.9708      2.00000
     11      -0.8719      2.00000
     12      -0.7821      2.00000
     13       1.1357      2.00000
     14       1.2497      2.00000
     15       1.3774      2.00000
     16       1.4141      2.00000
     17       1.4698      2.00000
     18       1.4927      2.00000
     19       1.5496      2.00000
     20       1.6215      2.00000
     21       2.8440      2.00000
     22       2.8700      2.00000
     23       2.9263      2.00000
     24       2.9624      2.00000
     25       3.0571      2.00000
     26       3.1068      2.00000
     27       3.1825      2.00000
     28       3.2087      2.00000
     29       4.1160      2.00000
     30       4.2050      2.00000
     31       4.2421      2.00000
     32       4.3802      2.00000
     33       7.9021      0.00000
     34       7.9354      0.00000
     35       8.0210      0.00000
     36       8.0914      0.00000
     37       8.3200      0.00000
     38       8.4191      0.00000
     39       8.5095      0.00000
     40       8.6103      0.00000
     41       9.2770      0.00000
     42       9.3067      0.00000
     43       9.4306      0.00000
     44       9.4667      0.00000
     45       9.7197      0.00000
     46       9.7358      0.00000
     47       9.8222      0.00000
     48       9.9026      0.00000

 k-point    36 :       0.5000    0.2500   -0.2500
  band No.  band energies     occupation 
      1      -5.0991      2.00000
      2      -4.9746      2.00000
      3      -4.8966      2.00000
      4      -4.7670      2.00000
      5      -3.3854      2.00000
      6      -3.2051      2.00000
      7      -3.1023      2.00000
      8      -2.9736      2.00000
      9      -1.1000      2.00000
     10      -1.0115      2.00000
     11      -0.8439      2.00000
     12      -0.7211      2.00000
     13       1.1628      2.00000
     14       1.2603      2.00000
     15       1.3279      2.00000
     16       1.4225      2.00000
     17       1.4378      2.00000
     18       1.4804      2.00000
     19       1.5547      2.00000
     20       1.6087      2.00000
     21       2.7887      2.00000
     22       2.8380      2.00000
     23       2.9204      2.00000
     24       3.0017      2.00000
     25       3.0622      2.00000
     26       3.1299      2.00000
     27       3.1971      2.00000
     28       3.2786      2.00000
     29       4.0578      2.00000
     30       4.2043      2.00000
     31       4.2910      2.00000
     32       4.4086      2.00000
     33       7.8095      0.00000
     34       7.9066      0.00000
     35       8.0383      0.00000
     36       8.1276      0.00000
     37       8.3553      0.00000
     38       8.4549      0.00000
     39       8.4853      0.00000
     40       8.5841      0.00000
     41       9.2375      0.00000
     42       9.2857      0.00000
     43       9.3914      0.00000
     44       9.4637      0.00000
     45       9.7374      0.00000
     46       9.7758      0.00000
     47       9.8673      0.00000
     48       9.8983      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
 
 pseudopotential strength for first ion, spin component:            1
 18.447  25.736  -0.002  -0.001   0.000  -0.004  -0.001   0.000
 25.736  35.912  -0.003  -0.001   0.000  -0.006  -0.002   0.000
 -0.002  -0.003   4.183   0.001  -0.000   7.794   0.001  -0.001
 -0.001  -0.001   0.001   4.183  -0.001   0.001   7.794  -0.001
  0.000   0.000  -0.000  -0.001   4.183  -0.001  -0.001   7.795
 -0.004  -0.006   7.794   0.001  -0.001  14.535   0.002  -0.001
 -0.001  -0.002   0.001   7.794  -0.001   0.002  14.536  -0.003
  0.000   0.000  -0.001  -0.001   7.795  -0.001  -0.003  14.536
 total augmentation occupancy for first ion, spin component:            1
  5.596  -2.099  -0.366  -0.125   0.173   0.122   0.042  -0.059
 -2.099   0.904   0.179   0.055  -0.081  -0.058  -0.019   0.027
 -0.366   0.179   2.930   0.156  -0.091  -0.658  -0.044   0.026
 -0.125   0.055   0.156   2.961  -0.287  -0.044  -0.667   0.084
  0.173  -0.081  -0.091  -0.287   2.875   0.026   0.084  -0.637
  0.122  -0.058  -0.658  -0.044   0.026   0.156   0.013  -0.008
  0.042  -0.019  -0.044  -0.667   0.084   0.013   0.159  -0.024
 -0.059   0.027   0.026   0.084  -0.637  -0.008  -0.024   0.150


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


    CHARGE:  cpu time      0.2711: real time      0.2712
    FORLOC:  cpu time      0.0048: real time      0.0048
    FORNL :  cpu time      0.9504: real time      0.9506
    STRESS:  cpu time      2.0417: real time      2.0420
    FORCOR:  cpu time      0.0235: real time      0.0235
    FORHAR:  cpu time      0.0040: real time      0.0040
    MIXING:  cpu time      0.0394: real time      0.0394
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    26.34258    26.34258    26.34258
  Ewald    -605.73906  -605.22745  -601.02063     1.55240   -10.12163    -3.64917
  Hartree    40.66866    41.06073    41.72139     0.00951    -1.16930    -0.51407
  E(xc)    -202.10230  -202.09502  -202.13696    -0.02290     0.08713     0.03804
  Local    -236.14116  -237.08895  -241.83084    -1.37240    10.60343     3.84230
  n-local   620.76533   620.70034   621.58979     0.46932    -2.08766    -0.82006
  augment   -93.31973   -93.31637   -93.37341    -0.02182     0.09101     0.03783
  Kinetic   450.80759   450.84463   450.69340    -0.15838     1.21839     0.30735
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       1.28191     1.22049     1.98532     0.45572    -1.37863    -0.75779
  in kB       6.27817     5.97736     9.72311     2.23189    -6.75183    -3.71130
  external pressure =        7.33 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      3.80 kB
  total pressure  =     11.13 kB
  Total+kin.    12.452       9.174      11.759       3.545      -6.946      -2.423

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      550.00
  volume of cell :      327.14
      direct lattice vectors                 reciprocal lattice vectors
     0.000000000  5.468925913  5.468925913    -0.091425631  0.091425631  0.091425631
     5.468925913  0.000000000  5.468925913     0.091425631 -0.091425631  0.091425631
     5.468925913  5.468925913  0.000000000     0.091425631  0.091425631 -0.091425631

  length of vectors
     7.734229197  7.734229197  7.734229197     0.158353837  0.158353837  0.158353837


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.284E+01 -.105E+02 -.246E+01   -.210E+01 0.953E+01 0.200E+01   -.152E+01 0.290E+01 0.124E+01   0.249E-03 0.845E-04 -.623E-03
   -.418E+01 -.885E+00 0.118E+02   0.357E+01 0.831E+00 -.107E+02   0.147E+01 0.736E+00 -.271E+01   -.738E-03 -.424E-03 -.123E-03
   -.435E+01 -.312E+00 -.744E+00   0.365E+01 0.116E+00 0.605E+00   0.172E+01 0.419E+00 -.228E+00   -.254E-04 0.751E-03 -.559E-03
   0.836E+00 0.864E+00 0.361E+00   -.420E+00 -.696E+00 -.240E-01   -.162E+01 -.610E+00 -.524E+00   0.138E-03 -.272E-03 0.730E-03
   0.913E+01 0.415E+00 0.529E+00   -.841E+01 -.181E+00 -.474E+00   -.108E+01 -.250E+00 -.469E+00   -.448E-03 0.152E-03 -.544E-03
   -.629E+00 0.157E+01 -.403E+01   0.185E+00 -.125E+01 0.339E+01   0.503E+00 -.635E+00 0.133E+01   0.431E-03 0.640E-03 -.444E-03
   -.913E+01 -.135E+01 -.396E+01   0.828E+01 0.106E+01 0.382E+01   0.299E+01 0.528E+00 0.444E+00   0.149E-03 0.444E-04 0.106E-02
   0.159E+01 0.870E+01 -.494E+00   -.103E+01 -.803E+01 0.526E+00   -.271E+00 -.217E+01 0.277E+00   0.167E-03 -.838E-03 -.106E-03
   0.568E+01 -.328E+01 0.476E+01   -.498E+01 0.268E+01 -.424E+01   -.158E+01 0.892E+00 -.840E+00   0.119E-05 -.831E-03 0.217E-03
   -.862E+01 0.517E+00 0.549E+01   0.774E+01 -.249E+00 -.476E+01   0.275E+01 -.808E+00 -.143E+01   -.138E-03 0.913E-03 0.968E-03
   -.261E+01 0.339E+01 -.689E+01   0.235E+01 -.265E+01 0.620E+01   -.121E+00 -.202E+01 0.151E+01   0.335E-03 -.537E-04 0.326E-03
   -.649E+01 -.212E+01 0.119E+01   0.564E+01 0.176E+01 -.135E+01   0.158E+01 0.106E+01 0.369E+00   -.466E-03 -.646E-03 -.465E-03
   0.273E+01 -.736E+01 -.138E+01   -.262E+01 0.647E+01 0.135E+01   -.767E+00 0.156E+01 -.222E+00   -.116E-03 0.120E-02 0.295E-03
   0.103E+02 0.528E+01 0.122E+01   -.910E+01 -.473E+01 -.113E+01   -.254E+01 -.147E+01 0.273E+00   -.534E-03 0.119E-03 -.126E-02
   0.632E+01 0.723E+01 -.338E+01   -.587E+01 -.626E+01 0.312E+01   -.184E+01 -.172E+01 0.816E+00   -.570E-03 -.662E-03 0.113E-03
   -.336E+01 -.215E+01 -.196E+01   0.312E+01 0.160E+01 0.166E+01   0.317E+00 0.162E+01 0.156E+00   0.164E-02 0.224E-03 0.113E-03
 -----------------------------------------------------------------------------------------------
   0.147E-01 -.301E-01 -.129E-02   -.151E-13 0.155E-14 0.289E-14   -.149E-01 0.298E-01 0.164E-02   0.710E-04 0.400E-03 -.297E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.53650     10.80808      5.45633        -0.784999      1.875107      0.780398
      5.43053      8.12883      2.81879         0.860787      0.681856     -1.643960
      8.21677      5.46691      2.82022         1.011486      0.223757     -0.366829
      2.83436      2.76513      5.50384        -1.200365     -0.443138     -0.186314
      2.74149      2.74898      0.08681        -0.354256     -0.015677     -0.413895
      8.19744      5.45994      8.19309         0.059895     -0.308330      0.691979
      5.39621      2.71490      2.70476         2.134917      0.242113      0.307584
      5.44480      5.59190      5.43804         0.290489     -1.505078      0.309139
      1.43354      1.28787      1.42920        -0.882757      0.287509     -0.319719
      1.29274      4.04930      4.12708         1.868961     -0.538783     -0.696020
      4.17240      1.43248      4.10577        -0.386579     -1.278742      0.821138
      4.10288      4.09732      6.87527         0.725837      0.698183      0.201273
      4.14439      4.07288      1.39435        -0.656338      0.678323     -0.246497
      4.09518      6.91437      4.11887        -1.376439     -0.919887      0.354235
      6.89717      4.14731      4.11083        -1.388724     -0.753871      0.552790
      6.85376      6.78258      6.83904         0.078000      1.076706     -0.145252
 -----------------------------------------------------------------------------------
    total drift:                               -0.000084      0.000048      0.000048


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -85.92438341 eV

  energy  without entropy=      -85.92438341  energy(sigma->0) =      -85.92438341
 d Force = 0.7885354E-02[ 0.258E-02, 0.132E-01]  d Energy = 0.1278198E-01-0.490E-02
 d Force =-0.3785748E-02[-0.598E-01, 0.522E-01]  d Ewald  =-0.1746665E+00 0.171E+00
 


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


    POTLOK:  cpu time      0.3896: real time      0.3897


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


    MLFFLR:  cpu time      0.2167: real time      0.2183
           RANDOM_SEED =             77123               96                0
   IONSTEP:  cpu time      0.0001: real time      0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -85.924383  see above
  kinetic energy EKIN   =         1.168090
  kin. lattice  EKIN_LAT=         0.000000  (temperature  602.45 K)
  nose potential ES     =        -0.006142
  nose kinetic   EPS    =         0.000044
  ---------------------------------------------------
  total energy   ETOTAL =       -84.762391 eV

  maximum distance moved by ions :      0.19E-02

     LOOP+:  cpu time     32.3041: real time     32.3135


--------------------------------------- Ionic step        9  -------------------------------------------


      MLFF:  cpu time      0.0132: real time      0.0137
  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:      1.35559     1.33176     2.00110     0.58266    -1.24333    -0.55212
  in kB       6.63900     6.52231     9.80039     2.85358    -6.08919    -2.70399
  external pressure =        7.65 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      3.84 kB
  total pressure  =     11.49 kB
  Total+kin.    13.042       9.579      11.849       4.058      -6.277      -1.484
  volume of cell :      327.14
      direct lattice vectors                 reciprocal lattice vectors
     0.000000000  5.468925913  5.468925913    -0.091425631  0.091425631  0.091425631
     5.468925913  0.000000000  5.468925913     0.091425631 -0.091425631  0.091425631
     5.468925913  5.468925913  0.000000000     0.091425631  0.091425631 -0.091425631

  length of vectors
     7.734229197  7.734229197  7.734229197     0.158353837  0.158353837  0.158353837


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      5.53229     10.80432      5.45697        -0.741151      1.849222      0.706508
      5.43884      8.13579      2.81621         0.708096      0.516428     -1.636379
      8.22356      5.46711      2.82322         0.912012      0.304205     -0.444029
      2.83294      2.76622      5.50172        -1.201711     -0.462507     -0.118561
      2.74509      2.74954      0.09479        -0.409765     -0.049014     -0.529477
      8.19050      5.45608      8.19312         0.103128     -0.260822      0.663851
      5.40089      2.71397      2.70325         2.110660      0.247534      0.378831
      5.44312      5.59286      5.43664         0.263450     -1.533070      0.281005
      1.42575      1.28634      1.42322        -0.743456      0.247970     -0.232698
      1.29267      4.04161      4.12658         1.885259     -0.385558     -0.612351
      4.17341      1.43817      4.10763        -0.367944     -1.312499      0.810726
      4.10402      4.09784      6.87679         0.721378      0.692091      0.166714
      4.14945      4.06823      1.39702        -0.744260      0.758150     -0.213910
      4.09769      6.91590      4.11659        -1.408453     -0.868949      0.293383
      6.89771      4.15110      4.10992        -1.323115     -0.797792      0.617863
      6.84223      6.78370      6.83861         0.235871      1.054610     -0.131475
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =       -85.92934621 eV

  ML energy  without entropy=      -85.92934621  ML energy(sigma->0) =      -85.92934621

 d Force = 0.9457769E-02[ 0.392E-02, 0.150E-01]  d Energy = 0.4962803E-02 0.449E-02
 d Force =-0.5150883E-02[-0.515E-02,-0.515E-02]  d Ewald  = 0.0000000E+00-0.515E-02
           RANDOM_SEED =             77123               96                0
   IONSTEP:  cpu time      0.0002: real time      0.0005

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -85.929346  see above
  kinetic energy EKIN   =         1.178968
  kin. lattice  EKIN_LAT=         0.000000  (temperature  608.06 K)
  nose potential ES     =        -0.007594
  nose kinetic   EPS    =         0.000030
  ---------------------------------------------------
  total energy   ETOTAL =       -84.757942 eV

     LOOP+:  cpu time      0.0133: real time      0.0140


--------------------------------------- Ionic step       10  -------------------------------------------


      MLFF:  cpu time      0.0129: real time      0.0132
  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:      1.38265     1.31199     1.97251     0.67862    -1.04569    -0.46067
  in kB       6.77152     6.42548     9.66036     3.32352    -5.12127    -2.25611
  external pressure =        7.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      3.87 kB
  total pressure  =     11.49 kB
  Total+kin.    13.402       9.351      11.722       4.420      -5.307      -1.127
  volume of cell :      327.14
      direct lattice vectors                 reciprocal lattice vectors
     0.000000000  5.468925913  5.468925913    -0.091425631  0.091425631  0.091425631
     5.468925913  0.000000000  5.468925913     0.091425631 -0.091425631  0.091425631
     5.468925913  5.468925913  0.000000000     0.091425631  0.091425631 -0.091425631

  length of vectors
     7.734229197  7.734229197  7.734229197     0.158353837  0.158353837  0.158353837


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      5.52783     10.80120      5.45786        -0.693399      1.821047      0.623939
      5.44740      8.14293      2.81307         0.552481      0.358352     -1.626656
      8.23068      5.46742      2.82608         0.799338      0.375013     -0.511984
      2.83111      2.76715      5.49956        -1.186699     -0.470410     -0.031514
      2.74854      2.75008      0.10259        -0.453839     -0.077563     -0.642228
      8.18358      5.45213      8.19338         0.154158     -0.209896      0.630807
      5.40630      2.71312      2.70188         2.070139      0.264359      0.457444
      5.44152      5.59329      5.43533         0.227996     -1.549326      0.250507
      1.41770      1.28490      1.41715        -0.601376      0.201750     -0.135021
      1.29324      4.03379      4.12587         1.882328     -0.228796     -0.525475
      4.17430      1.44341      4.10976        -0.349207     -1.345872      0.785615
      4.10540      4.09861      6.87837         0.704046      0.685352      0.124116
      4.15427      4.06384      1.39962        -0.819325      0.824662     -0.179427
      4.09971      6.91713      4.11442        -1.420472     -0.816361      0.247952
      6.89780      4.15461      4.10922        -1.254911     -0.832183      0.659207
      6.83078      6.78519      6.83813         0.388743      0.999871     -0.127284
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =       -85.93960988 eV

  ML energy  without entropy=      -85.93960988  ML energy(sigma->0) =      -85.93960988

 d Force = 0.1026497E-01[ 0.455E-02, 0.160E-01]  d Energy = 0.1026367E-01 0.130E-05
 d Force = 0.4925725E-01[ 0.493E-01, 0.493E-01]  d Ewald  = 0.0000000E+00 0.493E-01
           RANDOM_SEED =             77123               96                0
   IONSTEP:  cpu time      0.0001: real time      0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -85.939610  see above
  kinetic energy EKIN   =         1.190231
  kin. lattice  EKIN_LAT=         0.000000  (temperature  613.87 K)
  nose potential ES     =        -0.008624
  nose kinetic   EPS    =         0.000010
  ---------------------------------------------------
  total energy   ETOTAL =       -84.757993 eV

     LOOP+:  cpu time      0.0131: real time      0.0135


--------------------------------------- Ionic step       11  -------------------------------------------


      MLFF:  cpu time      0.0128: real time      0.0133
    WAVPRE:  cpu time      0.2818: real time      0.2819
    FEWALD:  cpu time      0.0110: real time      0.0110
    ORTHCH:  cpu time      0.3445: real time      0.3445
  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:      1.40033     1.28620     1.93518     0.75899    -0.83274    -0.35744
  in kB       6.85811     6.29918     9.47753     3.71715    -4.07835    -1.75054
  external pressure =        7.54 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      3.91 kB
  total pressure  =     11.45 kB
  Total+kin.    13.707       9.103      11.552       4.710      -4.270      -0.732
  volume of cell :      327.14
      direct lattice vectors                 reciprocal lattice vectors
     0.000000000  5.468925913  5.468925913    -0.091425631  0.091425631  0.091425631
     5.468925913  0.000000000  5.468925913     0.091425631 -0.091425631  0.091425631
     5.468925913  5.468925913  0.000000000     0.091425631  0.091425631 -0.091425631

  length of vectors
     7.734229197  7.734229197  7.734229197     0.158353837  0.158353837  0.158353837


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      5.52312     10.79871      5.45896        -0.639756      1.779906      0.533573
      5.45615      8.15019      2.80937         0.389844      0.194965     -1.609373
      8.23808      5.46785      2.82876         0.679750      0.436121     -0.571185
      2.82887      2.76792      5.49738        -1.161621     -0.475221      0.058246
      2.75184      2.75060      0.11018        -0.497767     -0.107744     -0.749997
      8.17671      5.44810      8.19386         0.203618     -0.156860      0.594260
      5.41242      2.71236      2.70065         2.012197      0.283679      0.538992
      5.44000      5.59320      5.43411         0.190140     -1.556705      0.219183
      1.40944      1.28353      1.41104        -0.456732      0.161155     -0.039552
      1.29446      4.02588      4.12498         1.866177     -0.064874     -0.430847
      4.17507      1.44819      4.11217        -0.325432     -1.369174      0.753728
      4.10703      4.09960      6.88000         0.682079      0.673276      0.077642
      4.15880      4.05972      1.40215        -0.887233      0.883797     -0.141533
      4.10125      6.91807      4.11232        -1.418985     -0.759318      0.200383
      6.89745      4.15783      4.10874        -1.177510     -0.858497      0.691784
      6.81945      6.78702      6.83762         0.541231      0.935496     -0.125305
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =       -85.94991911 eV

  ML energy  without entropy=      -85.94991911  ML energy(sigma->0) =      -85.94991911



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


    POTLOK:  cpu time      0.0216: real time      0.0217
    SETDIJ:  cpu time      0.3591: real time      0.3592
     EDDAV:  cpu time      1.8894: real time      1.8897
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      2.2713: real time      2.2717

 eigenvalue-minimisations  :  3488
 total energy-change (2. order) :-0.2140880E-01  (-0.1517948E+00)
 number of electron      64.0000000 magnetization 
 augmentation part       -3.6734565 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        26.34258282
  Ewald energy   TEWEN  =     -1811.95882494
  -Hartree energ DENC   =      -123.56540635
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -144.44464942
  PAW double counting   =      6707.78105880    -6427.97678136
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        38.81272213
  atomic energy  EATOM  =      1649.06350649
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -85.94579183 eV

  energy without entropy =      -85.94579183  energy(sigma->0) =      -85.94579183


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




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


     EDDAV:  cpu time      2.3208: real time      2.3213
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      2.3219: real time      2.3224

 eigenvalue-minimisations  :  4560
 total energy-change (2. order) :-0.1125634E-01  (-0.1125606E-01)
 number of electron      64.0000000 magnetization 
 augmentation part       -3.6734565 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        26.34258282
  Ewald energy   TEWEN  =     -1811.95882494
  -Hartree energ DENC   =      -123.56540635
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -144.44464942
  PAW double counting   =      6707.78105880    -6427.97678136
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        38.80146579
  atomic energy  EATOM  =      1649.06350649
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -85.95704817 eV

  energy without entropy =      -85.95704817  energy(sigma->0) =      -85.95704817


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




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


     EDDAV:  cpu time      2.2432: real time      2.2438
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      2.2443: real time      2.2449

 eigenvalue-minimisations  :  4392
 total energy-change (2. order) :-0.2073095E-03  (-0.2073092E-03)
 number of electron      64.0000000 magnetization 
 augmentation part       -3.6734565 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        26.34258282
  Ewald energy   TEWEN  =     -1811.95882494
  -Hartree energ DENC   =      -123.56540635
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -144.44464942
  PAW double counting   =      6707.78105880    -6427.97678136
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        38.80125848
  atomic energy  EATOM  =      1649.06350649
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -85.95725548 eV

  energy without entropy =      -85.95725548  energy(sigma->0) =      -85.95725548


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




--------------------------------------- Iteration     11(   4)  ---------------------------------------


     EDDAV:  cpu time      2.2497: real time      2.2502
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      2.2507: real time      2.2513

 eigenvalue-minimisations  :  4392
 total energy-change (2. order) :-0.5295943E-05  (-0.5295900E-05)
 number of electron      64.0000000 magnetization 
 augmentation part       -3.6734565 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        26.34258282
  Ewald energy   TEWEN  =     -1811.95882494
  -Hartree energ DENC   =      -123.56540635
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -144.44464942
  PAW double counting   =      6707.78105880    -6427.97678136
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        38.80125318
  atomic energy  EATOM  =      1649.06350649
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -85.95726078 eV

  energy without entropy =      -85.95726078  energy(sigma->0) =      -85.95726078


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




--------------------------------------- Iteration     11(   5)  ---------------------------------------


     EDDAV:  cpu time      1.8537: real time      1.8541
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1970: real time      0.1971
    MIXING:  cpu time      0.0286: real time      0.0286
    --------------------------------------------
      LOOP:  cpu time      2.0804: real time      2.0808

 eigenvalue-minimisations  :  3344
 total energy-change (2. order) :-0.1806061E-06  (-0.1805855E-06)
 number of electron      64.0000000 magnetization 
 augmentation part       -3.6731798 magnetization 

 Broyden mixing:
  rms(total) = 0.42984E-01    rms(broyden)= 0.42983E-01
  rms(prec ) = 0.70143E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        26.34258282
  Ewald energy   TEWEN  =     -1811.95882494
  -Hartree energ DENC   =      -123.56540635
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -144.44464942
  PAW double counting   =      6707.78105880    -6427.97678136
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        38.80125300
  atomic energy  EATOM  =      1649.06350649
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -85.95726096 eV

  energy without entropy =      -85.95726096  energy(sigma->0) =      -85.95726096


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




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


    POTLOK:  cpu time      0.0246: real time      0.0247
    SETDIJ:  cpu time      0.3591: real time      0.3592
     EDDAV:  cpu time      2.1577: real time      2.1580
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1960: real time      0.1960
    MIXING:  cpu time      0.0288: real time      0.0288
    --------------------------------------------
      LOOP:  cpu time      2.7674: real time      2.7678

 eigenvalue-minimisations  :  4152
 total energy-change (2. order) : 0.2760853E-02  (-0.5222099E-03)
 number of electron      64.0000000 magnetization 
 augmentation part       -3.6731701 magnetization 

 Broyden mixing:
  rms(total) = 0.23105E-01    rms(broyden)= 0.23104E-01
  rms(prec ) = 0.33930E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9421
  1.9421

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        26.34258282
  Ewald energy   TEWEN  =     -1811.95882494
  -Hartree energ DENC   =      -123.56736541
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -144.44619761
  PAW double counting   =      6705.58684170    -6425.78089881
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        38.80585566
  atomic energy  EATOM  =      1649.06350649
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -85.95450010 eV

  energy without entropy =      -85.95450010  energy(sigma->0) =      -85.95450010


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




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


    POTLOK:  cpu time      0.0210: real time      0.0210
    SETDIJ:  cpu time      0.3590: real time      0.3591
     EDDAV:  cpu time      2.2128: real time      2.2131
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1965: real time      0.1965
    MIXING:  cpu time      0.0288: real time      0.0288
    --------------------------------------------
      LOOP:  cpu time      2.8192: real time      2.8197

 eigenvalue-minimisations  :  4296
 total energy-change (2. order) : 0.1820468E-03  (-0.3145592E-03)
 number of electron      64.0000000 magnetization 
 augmentation part       -3.6732905 magnetization 

 Broyden mixing:
  rms(total) = 0.97255E-02    rms(broyden)= 0.97255E-02
  rms(prec ) = 0.13222E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5550
  0.8523  2.2576

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        26.34258282
  Ewald energy   TEWEN  =     -1811.95882494
  -Hartree energ DENC   =      -123.55947675
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -144.44748557
  PAW double counting   =      6703.51783889    -6423.71023508
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        38.79777609
  atomic energy  EATOM  =      1649.06350649
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -85.95431806 eV

  energy without entropy =      -85.95431806  energy(sigma->0) =      -85.95431806


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




--------------------------------------- Iteration     11(   8)  ---------------------------------------


    POTLOK:  cpu time      0.0212: real time      0.0213
    SETDIJ:  cpu time      0.3586: real time      0.3587
     EDDAV:  cpu time      2.1734: real time      2.1744
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.2034: real time      0.2034
    MIXING:  cpu time      0.0291: real time      0.0291
    --------------------------------------------
      LOOP:  cpu time      2.7869: real time      2.7879

 eigenvalue-minimisations  :  4184
 total energy-change (2. order) :-0.2986233E-04  (-0.5401395E-04)
 number of electron      64.0000000 magnetization 
 augmentation part       -3.6732808 magnetization 

 Broyden mixing:
  rms(total) = 0.52933E-02    rms(broyden)= 0.52933E-02
  rms(prec ) = 0.60753E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5890
  2.4977  1.1347  1.1347

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        26.34258282
  Ewald energy   TEWEN  =     -1811.95882494
  -Hartree energ DENC   =      -123.55568556
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -144.44783058
  PAW double counting   =      6702.47069112    -6422.66259633
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        38.79380907
  atomic energy  EATOM  =      1649.06350649
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -85.95434792 eV

  energy without entropy =      -85.95434792  energy(sigma->0) =      -85.95434792


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




--------------------------------------- Iteration     11(   9)  ---------------------------------------


    POTLOK:  cpu time      0.0212: real time      0.0212
    SETDIJ:  cpu time      0.3602: real time      0.3602
     EDDAV:  cpu time      2.2742: real time      2.2747
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.2018: real time      0.2019
    MIXING:  cpu time      0.0293: real time      0.0293
    --------------------------------------------
      LOOP:  cpu time      2.8879: real time      2.8885

 eigenvalue-minimisations  :  4408
 total energy-change (2. order) :-0.8564657E-05  (-0.4943723E-05)
 number of electron      64.0000000 magnetization 
 augmentation part       -3.6732572 magnetization 

 Broyden mixing:
  rms(total) = 0.14127E-02    rms(broyden)= 0.14127E-02
  rms(prec ) = 0.18636E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6192
  2.4478  1.7451  1.1419  1.1419

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        26.34258282
  Ewald energy   TEWEN  =     -1811.95882494
  -Hartree energ DENC   =      -123.55587575
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -144.44797835
  PAW double counting   =      6702.02813835    -6422.21982994
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        38.79392484
  atomic energy  EATOM  =      1649.06350649
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -85.95435648 eV

  energy without entropy =      -85.95435648  energy(sigma->0) =      -85.95435648


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




--------------------------------------- Iteration     11(  10)  ---------------------------------------


    POTLOK:  cpu time      0.0218: real time      0.0218
    SETDIJ:  cpu time      0.3628: real time      0.3629
     EDDAV:  cpu time      2.1476: real time      2.1480
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.2088: real time      0.2088
    MIXING:  cpu time      0.0296: real time      0.0296
    --------------------------------------------
      LOOP:  cpu time      2.7717: real time      2.7723

 eigenvalue-minimisations  :  4088
 total energy-change (2. order) : 0.1045310E-05  (-0.7843244E-06)
 number of electron      64.0000000 magnetization 
 augmentation part       -3.6732556 magnetization 

 Broyden mixing:
  rms(total) = 0.68735E-03    rms(broyden)= 0.68735E-03
  rms(prec ) = 0.78122E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6835
  2.5140  2.5140  1.1910  1.0993  1.0993

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        26.34258282
  Ewald energy   TEWEN  =     -1811.95882494
  -Hartree energ DENC   =      -123.55567486
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -144.44798803
  PAW double counting   =      6702.00678475    -6422.19848882
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        38.79374717
  atomic energy  EATOM  =      1649.06350649
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -85.95435544 eV

  energy without entropy =      -85.95435544  energy(sigma->0) =      -85.95435544


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




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


    POTLOK:  cpu time      0.0214: real time      0.0215
    SETDIJ:  cpu time      0.3600: real time      0.3601
     EDDAV:  cpu time      1.6264: real time      1.6267
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      2.0089: real time      2.0093

 eigenvalue-minimisations  :  2704
 total energy-change (2. order) :-0.3837438E-06  (-0.2210625E-06)
 number of electron      64.0000000 magnetization 
 augmentation part       -3.6732556 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        26.34258282
  Ewald energy   TEWEN  =     -1811.95882494
  -Hartree energ DENC   =      -123.55536591
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -144.44801120
  PAW double counting   =      6702.01461814    -6422.20631257
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        38.79345136
  atomic energy  EATOM  =      1649.06350649
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -85.95435582 eV

  energy without entropy =      -85.95435582  energy(sigma->0) =      -85.95435582


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




 average (electrostatic) potential at core
  the test charge radii are     0.9892
  (the norm of the test charge is              1.0000)
       1 -83.5712       2 -83.4998       3 -83.4068       4 -83.4924       5 -83.5004
       6 -83.5813       7 -83.4892       8 -83.4245       9 -83.5474      10 -83.4952
      11 -83.5346      12 -83.4918      13 -83.4998      14 -83.4648      15 -83.4799
      16 -83.4485
 
 
 
 E-fermi :   5.8966     XC(G=0):  -9.3265     alpha+bet :-11.7304

 val. band max:        5.6868477712   @ k =   0.0000   0.0000   0.0000
 cond. band min:       6.1987777423   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      0.5119299711
 Fermi energy:         5.8966212066

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.2368      2.00000
      2      -4.1162      2.00000
      3      -3.9673      2.00000
      4      -3.9377      2.00000
      5      -3.8590      2.00000
      6      -2.4407      2.00000
      7      -2.2927      2.00000
      8      -2.1545      2.00000
      9      -2.1119      2.00000
     10      -2.0546      2.00000
     11      -1.8923      2.00000
     12      -1.2771      2.00000
     13      -1.2408      2.00000
     14      -1.1974      2.00000
     15      -1.1380      2.00000
     16       2.6818      2.00000
     17       2.7699      2.00000
     18       2.7900      2.00000
     19       2.8188      2.00000
     20       2.8488      2.00000
     21       2.8937      2.00000
     22       4.1828      2.00000
     23       4.3188      2.00000
     24       4.3523      2.00000
     25       4.3814      2.00000
     26       4.4840      2.00000
     27       4.5220      2.00000
     28       4.5554      2.00000
     29       4.5788      2.00000
     30       5.6177      2.00000
     31       5.6677      2.00000
     32       5.6868      2.00000
     33       6.1988      0.00000
     34       6.2216      0.00000
     35       6.2642      0.00000
     36       6.3950      0.00000
     37       6.4355      0.00000
     38       6.4785      0.00000
     39       7.0638      0.00000
     40       7.0738      0.00000
     41       7.0998      0.00000
     42       7.1497      0.00000
     43       8.1017      0.00000
     44       8.1176      0.00000
     45       8.1710      0.00000
     46       8.7052      0.00000
     47       8.8076      0.00000
     48       8.8576      0.00000

 k-point     2 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.0391      2.00000
      2      -4.6074      2.00000
      3      -3.9384      2.00000
      4      -3.8839      2.00000
      5      -3.8230      2.00000
      6      -3.1342      2.00000
      7      -2.9595      2.00000
      8      -2.7983      2.00000
      9      -1.4177      2.00000
     10      -1.2635      2.00000
     11      -1.1607      2.00000
     12      -1.0785      2.00000
     13      -0.9674      2.00000
     14      -0.7994      2.00000
     15      -0.2109      2.00000
     16       2.1619      2.00000
     17       2.2379      2.00000
     18       2.3175      2.00000
     19       2.9039      2.00000
     20       2.9600      2.00000
     21       2.9942      2.00000
     22       3.2957      2.00000
     23       3.3840      2.00000
     24       3.4629      2.00000
     25       3.9389      2.00000
     26       4.0435      2.00000
     27       4.1085      2.00000
     28       4.1986      2.00000
     29       4.5317      2.00000
     30       4.5621      2.00000
     31       5.3678      2.00000
     32       5.3943      2.00000
     33       6.4444      0.00000
     34       6.4902      0.00000
     35       6.5292      0.00000
     36       7.1232      0.00000
     37       7.4771      0.00000
     38       7.5427      0.00000
     39       7.6385      0.00000
     40       7.7186      0.00000
     41       7.8238      0.00000
     42       7.8424      0.00000
     43       8.0413      0.00000
     44       8.4908      0.00000
     45       8.5565      0.00000
     46       8.9524      0.00000
     47       9.0694      0.00000
     48       9.1225      0.00000

 k-point     3 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -6.0401      2.00000
      2      -4.5875      2.00000
      3      -4.0227      2.00000
      4      -3.8504      2.00000
      5      -3.7801      2.00000
      6      -3.1517      2.00000
      7      -2.9385      2.00000
      8      -2.8415      2.00000
      9      -1.3862      2.00000
     10      -1.2458      2.00000
     11      -1.1649      2.00000
     12      -1.0729      2.00000
     13      -0.9129      2.00000
     14      -0.8373      2.00000
     15      -0.2400      2.00000
     16       2.1511      2.00000
     17       2.2463      2.00000
     18       2.3143      2.00000
     19       2.8698      2.00000
     20       3.0015      2.00000
     21       3.0106      2.00000
     22       3.2268      2.00000
     23       3.3655      2.00000
     24       3.4835      2.00000
     25       3.9184      2.00000
     26       4.0017      2.00000
     27       4.1248      2.00000
     28       4.2292      2.00000
     29       4.5404      2.00000
     30       4.5998      2.00000
     31       5.3353      2.00000
     32       5.4021      2.00000
     33       6.4099      0.00000
     34       6.5356      0.00000
     35       6.5931      0.00000
     36       7.1200      0.00000
     37       7.4588      0.00000
     38       7.5290      0.00000
     39       7.6346      0.00000
     40       7.7252      0.00000
     41       7.8285      0.00000
     42       7.8468      0.00000
     43       8.0567      0.00000
     44       8.5346      0.00000
     45       8.6127      0.00000
     46       8.9777      0.00000
     47       9.0158      0.00000
     48       9.1113      0.00000

 k-point     4 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1      -6.0382      2.00000
      2      -4.5901      2.00000
      3      -4.0009      2.00000
      4      -3.8987      2.00000
      5      -3.7702      2.00000
      6      -3.0808      2.00000
      7      -3.0009      2.00000
      8      -2.8422      2.00000
      9      -1.4244      2.00000
     10      -1.2483      2.00000
     11      -1.0948      2.00000
     12      -1.0119      2.00000
     13      -0.9491      2.00000
     14      -0.8431      2.00000
     15      -0.2599      2.00000
     16       2.1291      2.00000
     17       2.2174      2.00000
     18       2.2911      2.00000
     19       2.9224      2.00000
     20       2.9556      2.00000
     21       3.0104      2.00000
     22       3.2327      2.00000
     23       3.3474      2.00000
     24       3.4640      2.00000
     25       3.9793      2.00000
     26       4.0549      2.00000
     27       4.1096      2.00000
     28       4.1927      2.00000
     29       4.5511      2.00000
     30       4.5608      2.00000
     31       5.3811      2.00000
     32       5.4118      2.00000
     33       6.4356      0.00000
     34       6.5353      0.00000
     35       6.6018      0.00000
     36       7.1421      0.00000
     37       7.4493      0.00000
     38       7.5301      0.00000
     39       7.6381      0.00000
     40       7.7214      0.00000
     41       7.7810      0.00000
     42       7.8922      0.00000
     43       8.0827      0.00000
     44       8.5219      0.00000
     45       8.5650      0.00000
     46       8.9906      0.00000
     47       9.0730      0.00000
     48       9.1143      0.00000

 k-point     5 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1      -6.0407      2.00000
      2      -4.5967      2.00000
      3      -3.9750      2.00000
      4      -3.8759      2.00000
      5      -3.7929      2.00000
      6      -3.0854      2.00000
      7      -2.9811      2.00000
      8      -2.8683      2.00000
      9      -1.4104      2.00000
     10      -1.2503      2.00000
     11      -1.1267      2.00000
     12      -1.0338      2.00000
     13      -0.9572      2.00000
     14      -0.8576      2.00000
     15      -0.2276      2.00000
     16       2.1808      2.00000
     17       2.2215      2.00000
     18       2.3257      2.00000
     19       2.8802      2.00000
     20       2.9654      2.00000
     21       3.0164      2.00000
     22       3.3167      2.00000
     23       3.3464      2.00000
     24       3.4708      2.00000
     25       3.9056      2.00000
     26       4.0011      2.00000
     27       4.1369      2.00000
     28       4.2144      2.00000
     29       4.5399      2.00000
     30       4.5727      2.00000
     31       5.3374      2.00000
     32       5.3968      2.00000
     33       6.4239      0.00000
     34       6.5139      0.00000
     35       6.5406      0.00000
     36       7.1376      0.00000
     37       7.4767      0.00000
     38       7.5454      0.00000
     39       7.6604      0.00000
     40       7.6893      0.00000
     41       7.8175      0.00000
     42       7.8636      0.00000
     43       8.0714      0.00000
     44       8.5458      0.00000
     45       8.5691      0.00000
     46       8.9409      0.00000
     47       9.0593      0.00000
     48       9.1155      0.00000

 k-point     6 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.5218      2.00000
      2      -5.3971      2.00000
      3      -3.7711      2.00000
      4      -3.7434      2.00000
      5      -3.6338      2.00000
      6      -3.5732      2.00000
      7      -3.4123      2.00000
      8      -3.1923      2.00000
      9      -1.0361      2.00000
     10      -0.8492      2.00000
     11      -0.7815      2.00000
     12      -0.7397      2.00000
     13      -0.5821      2.00000
     14      -0.3731      2.00000
     15       1.6034      2.00000
     16       1.7694      2.00000
     17       2.0177      2.00000
     18       2.0423      2.00000
     19       2.1282      2.00000
     20       2.1807      2.00000
     21       2.2553      2.00000
     22       2.4481      2.00000
     23       3.2636      2.00000
     24       3.3273      2.00000
     25       3.3966      2.00000
     26       3.4804      2.00000
     27       3.5831      2.00000
     28       3.6220      2.00000
     29       4.6644      2.00000
     30       4.7539      2.00000
     31       5.0353      2.00000
     32       5.0866      2.00000
     33       6.9634      0.00000
     34       6.9869      0.00000
     35       7.0310      0.00000
     36       7.1410      0.00000
     37       7.2575      0.00000
     38       7.2706      0.00000
     39       7.5057      0.00000
     40       7.5816      0.00000
     41       8.8405      0.00000
     42       8.9492      0.00000
     43       9.2381      0.00000
     44       9.3300      0.00000
     45       9.8591      0.00000
     46       9.8850      0.00000
     47       9.9767      0.00000
     48      10.0936      0.00000

 k-point     7 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.5554      2.00000
      2      -5.3519      2.00000
      3      -3.8511      2.00000
      4      -3.7222      2.00000
      5      -3.5959      2.00000
      6      -3.4915      2.00000
      7      -3.4153      2.00000
      8      -3.2967      2.00000
      9      -0.9086      2.00000
     10      -0.8705      2.00000
     11      -0.8317      2.00000
     12      -0.7008      2.00000
     13      -0.5252      2.00000
     14      -0.4452      2.00000
     15       1.5521      2.00000
     16       1.8115      2.00000
     17       1.9633      2.00000
     18       2.1061      2.00000
     19       2.1602      2.00000
     20       2.2006      2.00000
     21       2.2304      2.00000
     22       2.2922      2.00000
     23       3.1883      2.00000
     24       3.4186      2.00000
     25       3.4588      2.00000
     26       3.5219      2.00000
     27       3.5399      2.00000
     28       3.5604      2.00000
     29       4.7535      2.00000
     30       4.8411      2.00000
     31       4.9580      2.00000
     32       5.0186      2.00000
     33       6.9056      0.00000
     34       7.0362      0.00000
     35       7.0724      0.00000
     36       7.1956      0.00000
     37       7.2384      0.00000
     38       7.2814      0.00000
     39       7.4677      0.00000
     40       7.6624      0.00000
     41       8.9682      0.00000
     42       9.0524      0.00000
     43       9.1177      0.00000
     44       9.2415      0.00000
     45       9.8305      0.00000
     46       9.9168      0.00000
     47       9.9643      0.00000
     48      10.0619      0.00000

 k-point     8 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1      -5.5133      2.00000
      2      -5.3977      2.00000
      3      -3.8423      2.00000
      4      -3.7561      2.00000
      5      -3.5703      2.00000
      6      -3.4921      2.00000
      7      -3.4241      2.00000
      8      -3.2938      2.00000
      9      -1.0551      2.00000
     10      -0.8226      2.00000
     11      -0.6846      2.00000
     12      -0.6181      2.00000
     13      -0.5602      2.00000
     14      -0.4504      2.00000
     15       1.5539      2.00000
     16       1.6779      2.00000
     17       1.9705      2.00000
     18       2.0244      2.00000
     19       2.0590      2.00000
     20       2.1635      2.00000
     21       2.2838      2.00000
     22       2.3674      2.00000
     23       3.3221      2.00000
     24       3.3486      2.00000
     25       3.4273      2.00000
     26       3.5156      2.00000
     27       3.5402      2.00000
     28       3.6449      2.00000
     29       4.7389      2.00000
     30       4.7523      2.00000
     31       5.0278      2.00000
     32       5.0754      2.00000
     33       6.9720      0.00000
     34       6.9965      0.00000
     35       7.1363      0.00000
     36       7.1732      0.00000
     37       7.2441      0.00000
     38       7.3151      0.00000
     39       7.5542      0.00000
     40       7.6094      0.00000
     41       8.9220      0.00000
     42       8.9444      0.00000
     43       9.2368      0.00000
     44       9.2807      0.00000
     45       9.8149      0.00000
     46       9.9280      0.00000
     47       9.9567      0.00000
     48      10.0775      0.00000

 k-point     9 :       0.5000    0.5000    0.5000
  band No.  band energies     occupation 
      1      -5.5618      2.00000
      2      -5.3490      2.00000
      3      -3.8530      2.00000
      4      -3.6883      2.00000
      5      -3.5682      2.00000
      6      -3.4880      2.00000
      7      -3.4244      2.00000
      8      -3.3442      2.00000
      9      -1.0058      2.00000
     10      -0.8945      2.00000
     11      -0.7048      2.00000
     12      -0.6506      2.00000
     13      -0.5944      2.00000
     14      -0.4643      2.00000
     15       1.5694      2.00000
     16       1.8258      2.00000
     17       1.9899      2.00000
     18       2.0811      2.00000
     19       2.1612      2.00000
     20       2.1836      2.00000
     21       2.2589      2.00000
     22       2.3388      2.00000
     23       3.2765      2.00000
     24       3.3239      2.00000
     25       3.4321      2.00000
     26       3.4572      2.00000
     27       3.5393      2.00000
     28       3.6339      2.00000
     29       4.7366      2.00000
     30       4.7904      2.00000
     31       4.9507      2.00000
     32       5.0582      2.00000
     33       6.8746      0.00000
     34       6.9970      0.00000
     35       7.0679      0.00000
     36       7.1280      0.00000
     37       7.2338      0.00000
     38       7.3580      0.00000
     39       7.5209      0.00000
     40       7.6332      0.00000
     41       8.9444      0.00000
     42       8.9732      0.00000
     43       9.1717      0.00000
     44       9.2829      0.00000
     45       9.8808      0.00000
     46       9.8937      0.00000
     47      10.0047      0.00000
     48      10.1151      0.00000

 k-point    10 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.9719      2.00000
      2      -4.3506      2.00000
      3      -4.1246      2.00000
      4      -4.0508      2.00000
      5      -3.9909      2.00000
      6      -3.7860      2.00000
      7      -2.3205      2.00000
      8      -2.1459      2.00000
      9      -2.0088      2.00000
     10      -1.8336      2.00000
     11      -0.8534      2.00000
     12      -0.7350      2.00000
     13      -0.5812      2.00000
     14      -0.5415      2.00000
     15      -0.0790      2.00000
     16       2.1416      2.00000
     17       2.2128      2.00000
     18       2.2823      2.00000
     19       2.3611      2.00000
     20       2.9543      2.00000
     21       3.0116      2.00000
     22       3.0717      2.00000
     23       3.2149      2.00000
     24       3.2565      2.00000
     25       3.3496      2.00000
     26       4.1222      2.00000
     27       4.2761      2.00000
     28       4.3524      2.00000
     29       4.4434      2.00000
     30       4.6059      2.00000
     31       4.8567      2.00000
     32       4.9145      2.00000
     33       6.2229      0.00000
     34       7.0742      0.00000
     35       7.3970      0.00000
     36       7.4547      0.00000
     37       7.5199      0.00000
     38       7.6415      0.00000
     39       7.7065      0.00000
     40       7.8855      0.00000
     41       7.9143      0.00000
     42       7.9468      0.00000
     43       8.0313      0.00000
     44       9.0248      0.00000
     45       9.0888      0.00000
     46       9.1967      0.00000
     47       9.2695      0.00000
     48       9.3279      0.00000

 k-point    11 :       0.0000    0.2500    0.2500
  band No.  band energies     occupation 
      1      -5.9740      2.00000
      2      -4.2672      2.00000
      3      -4.1648      2.00000
      4      -4.0720      2.00000
      5      -4.0230      2.00000
      6      -3.7963      2.00000
      7      -2.1937      2.00000
      8      -2.0843      2.00000
      9      -2.0241      2.00000
     10      -2.0047      2.00000
     11      -0.7537      2.00000
     12      -0.7181      2.00000
     13      -0.6814      2.00000
     14      -0.6017      2.00000
     15      -0.0135      2.00000
     16       2.2175      2.00000
     17       2.2407      2.00000
     18       2.2713      2.00000
     19       2.2838      2.00000
     20       2.9886      2.00000
     21       3.0324      2.00000
     22       3.1363      2.00000
     23       3.1561      2.00000
     24       3.2236      2.00000
     25       3.3062      2.00000
     26       4.1796      2.00000
     27       4.2897      2.00000
     28       4.3469      2.00000
     29       4.4165      2.00000
     30       4.4998      2.00000
     31       4.8667      2.00000
     32       4.9221      2.00000
     33       6.2284      0.00000
     34       7.0980      0.00000
     35       7.4170      0.00000
     36       7.4418      0.00000
     37       7.5540      0.00000
     38       7.5826      0.00000
     39       7.7404      0.00000
     40       7.8781      0.00000
     41       7.9404      0.00000
     42       7.9887      0.00000
     43       8.0360      0.00000
     44       9.0802      0.00000
     45       9.1250      0.00000
     46       9.2135      0.00000
     47       9.2357      0.00000
     48       9.2690      0.00000

 k-point    12 :       0.2500    0.0000    0.2500
  band No.  band energies     occupation 
      1      -5.9730      2.00000
      2      -4.2756      2.00000
      3      -4.1938      2.00000
      4      -4.0442      2.00000
      5      -4.0166      2.00000
      6      -3.7895      2.00000
      7      -2.1964      2.00000
      8      -2.0945      2.00000
      9      -2.0445      2.00000
     10      -1.9833      2.00000
     11      -0.7836      2.00000
     12      -0.7076      2.00000
     13      -0.6471      2.00000
     14      -0.5781      2.00000
     15      -0.0431      2.00000
     16       2.2034      2.00000
     17       2.2282      2.00000
     18       2.2776      2.00000
     19       2.2903      2.00000
     20       2.9421      2.00000
     21       3.0299      2.00000
     22       3.1452      2.00000
     23       3.1650      2.00000
     24       3.2543      2.00000
     25       3.3242      2.00000
     26       4.1634      2.00000
     27       4.2977      2.00000
     28       4.3516      2.00000
     29       4.4402      2.00000
     30       4.4977      2.00000
     31       4.8645      2.00000
     32       4.8937      2.00000
     33       6.2317      0.00000
     34       7.1061      0.00000
     35       7.4229      0.00000
     36       7.4697      0.00000
     37       7.5318      0.00000
     38       7.6443      0.00000
     39       7.7101      0.00000
     40       7.8833      0.00000
     41       7.9088      0.00000
     42       7.9881      0.00000
     43       8.0143      0.00000
     44       9.0482      0.00000
     45       9.1481      0.00000
     46       9.1761      0.00000
     47       9.2261      0.00000
     48       9.2870      0.00000

 k-point    13 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.5224      2.00000
      2      -5.0361      2.00000
      3      -4.4772      2.00000
      4      -4.1662      2.00000
      5      -3.9161      2.00000
      6      -3.3907      2.00000
      7      -2.8957      2.00000
      8      -2.6934      2.00000
      9      -1.3830      2.00000
     10      -1.2365      2.00000
     11      -0.9265      2.00000
     12      -0.3732      2.00000
     13       0.0078      2.00000
     14       0.6595      2.00000
     15       1.0588      2.00000
     16       1.5759      2.00000
     17       1.6305      2.00000
     18       1.7749      2.00000
     19       2.2142      2.00000
     20       2.3598      2.00000
     21       2.5345      2.00000
     22       2.6629      2.00000
     23       2.7599      2.00000
     24       3.0107      2.00000
     25       3.3159      2.00000
     26       3.4440      2.00000
     27       3.6477      2.00000
     28       3.7796      2.00000
     29       3.8762      2.00000
     30       4.3592      2.00000
     31       4.4029      2.00000
     32       4.9123      2.00000
     33       6.9253      0.00000
     34       7.3725      0.00000
     35       7.6816      0.00000
     36       7.8482      0.00000
     37       8.0144      0.00000
     38       8.2150      0.00000
     39       8.3311      0.00000
     40       8.4978      0.00000
     41       8.5918      0.00000
     42       9.0543      0.00000
     43       9.1141      0.00000
     44       9.2660      0.00000
     45       9.3332      0.00000
     46       9.4061      0.00000
     47       9.7685      0.00000
     48      10.0110      0.00000

 k-point    14 :       0.0000    0.5000    0.2500
  band No.  band energies     occupation 
      1      -5.5373      2.00000
      2      -4.9964      2.00000
      3      -4.4931      2.00000
      4      -4.1493      2.00000
      5      -3.9617      2.00000
      6      -3.3729      2.00000
      7      -2.8874      2.00000
      8      -2.7163      2.00000
      9      -1.3289      2.00000
     10      -1.2684      2.00000
     11      -0.9653      2.00000
     12      -0.1871      2.00000
     13      -0.1325      2.00000
     14       0.6907      2.00000
     15       1.0085      2.00000
     16       1.5995      2.00000
     17       1.6367      2.00000
     18       1.7403      2.00000
     19       2.2464      2.00000
     20       2.3990      2.00000
     21       2.4971      2.00000
     22       2.7052      2.00000
     23       2.7278      2.00000
     24       3.0122      2.00000
     25       3.3040      2.00000
     26       3.4326      2.00000
     27       3.6365      2.00000
     28       3.7576      2.00000
     29       3.8196      2.00000
     30       4.3675      2.00000
     31       4.4203      2.00000
     32       4.9158      2.00000
     33       6.9507      0.00000
     34       7.4286      0.00000
     35       7.6438      0.00000
     36       7.9142      0.00000
     37       8.0799      0.00000
     38       8.2278      0.00000
     39       8.3813      0.00000
     40       8.4572      0.00000
     41       8.5920      0.00000
     42       8.9336      0.00000
     43       9.1315      0.00000
     44       9.2244      0.00000
     45       9.3140      0.00000
     46       9.4964      0.00000
     47       9.8254      0.00000
     48       9.9388      0.00000

 k-point    15 :       0.2500    0.0000    0.5000
  band No.  band energies     occupation 
      1      -5.5240      2.00000
      2      -5.0159      2.00000
      3      -4.5151      2.00000
      4      -4.0845      2.00000
      5      -3.9984      2.00000
      6      -3.3821      2.00000
      7      -2.8461      2.00000
      8      -2.7578      2.00000
      9      -1.3472      2.00000
     10      -1.2608      2.00000
     11      -0.9165      2.00000
     12      -0.1938      2.00000
     13      -0.1155      2.00000
     14       0.7210      2.00000
     15       0.9944      2.00000
     16       1.5778      2.00000
     17       1.5945      2.00000
     18       1.6957      2.00000
     19       2.2912      2.00000
     20       2.3560      2.00000
     21       2.4546      2.00000
     22       2.6776      2.00000
     23       2.7475      2.00000
     24       2.9982      2.00000
     25       3.3449      2.00000
     26       3.4625      2.00000
     27       3.6979      2.00000
     28       3.7352      2.00000
     29       3.8243      2.00000
     30       4.3539      2.00000
     31       4.4485      2.00000
     32       4.9024      2.00000
     33       6.9542      0.00000
     34       7.4154      0.00000
     35       7.6881      0.00000
     36       7.9901      0.00000
     37       8.0151      0.00000
     38       8.2474      0.00000
     39       8.3910      0.00000
     40       8.4721      0.00000
     41       8.5758      0.00000
     42       9.0484      0.00000
     43       9.1179      0.00000
     44       9.2210      0.00000
     45       9.3035      0.00000
     46       9.4603      0.00000
     47       9.8060      0.00000
     48       9.8548      0.00000

 k-point    16 :       0.2500    0.2500   -0.2500
  band No.  band energies     occupation 
      1      -5.5189      2.00000
      2      -5.0346      2.00000
      3      -4.4853      2.00000
      4      -4.1231      2.00000
      5      -3.9745      2.00000
      6      -3.3884      2.00000
      7      -2.8416      2.00000
      8      -2.7550      2.00000
      9      -1.3678      2.00000
     10      -1.2169      2.00000
     11      -0.9451      2.00000
     12      -0.2571      2.00000
     13      -0.0347      2.00000
     14       0.6855      2.00000
     15       1.0149      2.00000
     16       1.5293      2.00000
     17       1.6123      2.00000
     18       1.7670      2.00000
     19       2.2089      2.00000
     20       2.3592      2.00000
     21       2.4657      2.00000
     22       2.6739      2.00000
     23       2.7523      2.00000
     24       2.9887      2.00000
     25       3.3427      2.00000
     26       3.4541      2.00000
     27       3.6918      2.00000
     28       3.7777      2.00000
     29       3.8440      2.00000
     30       4.3744      2.00000
     31       4.4286      2.00000
     32       4.9288      2.00000
     33       6.9520      0.00000
     34       7.4023      0.00000
     35       7.7369      0.00000
     36       7.8690      0.00000
     37       8.0245      0.00000
     38       8.2265      0.00000
     39       8.3559      0.00000
     40       8.4942      0.00000
     41       8.5989      0.00000
     42       9.0073      0.00000
     43       9.1114      0.00000
     44       9.2556      0.00000
     45       9.3556      0.00000
     46       9.4146      0.00000
     47       9.7880      0.00000
     48       9.9367      0.00000

 k-point    17 :       0.5000    0.2500    0.5000
  band No.  band energies     occupation 
      1      -5.5352      2.00000
      2      -5.0089      2.00000
      3      -4.4834      2.00000
      4      -4.1213      2.00000
      5      -3.9889      2.00000
      6      -3.3740      2.00000
      7      -2.8375      2.00000
      8      -2.7641      2.00000
      9      -1.3386      2.00000
     10      -1.2842      2.00000
     11      -0.9262      2.00000
     12      -0.2431      2.00000
     13      -0.1187      2.00000
     14       0.6961      2.00000
     15       1.0389      2.00000
     16       1.5998      2.00000
     17       1.6589      2.00000
     18       1.7357      2.00000
     19       2.2493      2.00000
     20       2.3367      2.00000
     21       2.5271      2.00000
     22       2.6622      2.00000
     23       2.7451      2.00000
     24       3.0151      2.00000
     25       3.3380      2.00000
     26       3.4222      2.00000
     27       3.7271      2.00000
     28       3.7495      2.00000
     29       3.8061      2.00000
     30       4.3326      2.00000
     31       4.4117      2.00000
     32       4.8888      2.00000
     33       6.9345      0.00000
     34       7.3978      0.00000
     35       7.6839      0.00000
     36       7.8851      0.00000
     37       8.0244      0.00000
     38       8.2149      0.00000
     39       8.4154      0.00000
     40       8.4441      0.00000
     41       8.6313      0.00000
     42       9.0103      0.00000
     43       9.1614      0.00000
     44       9.2395      0.00000
     45       9.3196      0.00000
     46       9.4459      0.00000
     47       9.8369      0.00000
     48       9.9069      0.00000

 k-point    18 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.5303      2.00000
      2      -5.0093      2.00000
      3      -4.5008      2.00000
      4      -4.1634      2.00000
      5      -3.9171      2.00000
      6      -3.3857      2.00000
      7      -2.8596      2.00000
      8      -2.7596      2.00000
      9      -1.3672      2.00000
     10      -1.2150      2.00000
     11      -0.8918      2.00000
     12      -0.3840      2.00000
     13      -0.0235      2.00000
     14       0.6983      2.00000
     15       1.0305      2.00000
     16       1.5811      2.00000
     17       1.6904      2.00000
     18       1.7099      2.00000
     19       2.2461      2.00000
     20       2.3691      2.00000
     21       2.4283      2.00000
     22       2.6519      2.00000
     23       2.7490      2.00000
     24       3.0205      2.00000
     25       3.3125      2.00000
     26       3.4666      2.00000
     27       3.6760      2.00000
     28       3.8128      2.00000
     29       3.8333      2.00000
     30       4.3338      2.00000
     31       4.4764      2.00000
     32       4.8806      2.00000
     33       6.9212      0.00000
     34       7.3717      0.00000
     35       7.6950      0.00000
     36       7.8662      0.00000
     37       8.0320      0.00000
     38       8.2211      0.00000
     39       8.3150      0.00000
     40       8.4448      0.00000
     41       8.6879      0.00000
     42       9.0012      0.00000
     43       9.1944      0.00000
     44       9.2771      0.00000
     45       9.3318      0.00000
     46       9.4324      0.00000
     47       9.7507      0.00000
     48       9.9950      0.00000

 k-point    19 :       0.2500   -0.2500   -0.2500
  band No.  band energies     occupation 
      1      -5.5288      2.00000
      2      -5.0260      2.00000
      3      -4.4828      2.00000
      4      -4.0673      2.00000
      5      -4.0270      2.00000
      6      -3.3947      2.00000
      7      -2.8198      2.00000
      8      -2.7546      2.00000
      9      -1.3500      2.00000
     10      -1.2706      2.00000
     11      -0.9363      2.00000
     12      -0.2449      2.00000
     13      -0.1509      2.00000
     14       0.6961      2.00000
     15       1.0644      2.00000
     16       1.5906      2.00000
     17       1.6563      2.00000
     18       1.7344      2.00000
     19       2.3004      2.00000
     20       2.3657      2.00000
     21       2.4756      2.00000
     22       2.6907      2.00000
     23       2.7184      2.00000
     24       3.0074      2.00000
     25       3.3480      2.00000
     26       3.4046      2.00000
     27       3.7272      2.00000
     28       3.7797      2.00000
     29       3.8001      2.00000
     30       4.3054      2.00000
     31       4.4237      2.00000
     32       4.9049      2.00000
     33       6.9063      0.00000
     34       7.3606      0.00000
     35       7.6703      0.00000
     36       7.9344      0.00000
     37       8.0438      0.00000
     38       8.2042      0.00000
     39       8.3834      0.00000
     40       8.4711      0.00000
     41       8.5359      0.00000
     42       9.0812      0.00000
     43       9.1698      0.00000
     44       9.2124      0.00000
     45       9.3179      0.00000
     46       9.4701      0.00000
     47       9.8345      0.00000
     48       9.9308      0.00000

 k-point    20 :       0.5000    0.5000    0.2500
  band No.  band energies     occupation 
      1      -5.5335      2.00000
      2      -5.0068      2.00000
      3      -4.5057      2.00000
      4      -4.1190      2.00000
      5      -3.9681      2.00000
      6      -3.3589      2.00000
      7      -2.8757      2.00000
      8      -2.7501      2.00000
      9      -1.3654      2.00000
     10      -1.2213      2.00000
     11      -0.9655      2.00000
     12      -0.2852      2.00000
     13      -0.0373      2.00000
     14       0.6645      2.00000
     15       1.0297      2.00000
     16       1.5743      2.00000
     17       1.6466      2.00000
     18       1.7590      2.00000
     19       2.2725      2.00000
     20       2.3619      2.00000
     21       2.4837      2.00000
     22       2.6819      2.00000
     23       2.7457      2.00000
     24       3.0195      2.00000
     25       3.2824      2.00000
     26       3.4747      2.00000
     27       3.6489      2.00000
     28       3.7883      2.00000
     29       3.8241      2.00000
     30       4.3349      2.00000
     31       4.4230      2.00000
     32       4.9322      2.00000
     33       6.9322      0.00000
     34       7.4177      0.00000
     35       7.6582      0.00000
     36       7.8933      0.00000
     37       8.0193      0.00000
     38       8.2083      0.00000
     39       8.3049      0.00000
     40       8.4952      0.00000
     41       8.6032      0.00000
     42       8.9729      0.00000
     43       9.1308      0.00000
     44       9.2372      0.00000
     45       9.3670      0.00000
     46       9.4340      0.00000
     47       9.7914      0.00000
     48       9.9847      0.00000

 k-point    21 :       0.0000    0.2500    0.5000
  band No.  band energies     occupation 
      1      -5.5264      2.00000
      2      -5.0200      2.00000
      3      -4.4791      2.00000
      4      -4.1503      2.00000
      5      -3.9603      2.00000
      6      -3.3812      2.00000
      7      -2.8851      2.00000
      8      -2.7245      2.00000
      9      -1.3012      2.00000
     10      -1.2659      2.00000
     11      -0.9635      2.00000
     12      -0.1897      2.00000
     13      -0.1272      2.00000
     14       0.7147      2.00000
     15       1.0077      2.00000
     16       1.5629      2.00000
     17       1.6401      2.00000
     18       1.7230      2.00000
     19       2.2741      2.00000
     20       2.3233      2.00000
     21       2.4663      2.00000
     22       2.6955      2.00000
     23       2.7246      2.00000
     24       2.9805      2.00000
     25       3.3642      2.00000
     26       3.4370      2.00000
     27       3.6504      2.00000
     28       3.7801      2.00000
     29       3.8695      2.00000
     30       4.3326      2.00000
     31       4.4240      2.00000
     32       4.9265      2.00000
     33       6.9522      0.00000
     34       7.4395      0.00000
     35       7.6881      0.00000
     36       7.9796      0.00000
     37       8.0296      0.00000
     38       8.2220      0.00000
     39       8.3353      0.00000
     40       8.4882      0.00000
     41       8.5729      0.00000
     42       8.9993      0.00000
     43       9.1217      0.00000
     44       9.2188      0.00000
     45       9.3072      0.00000
     46       9.5209      0.00000
     47       9.8041      0.00000
     48       9.9146      0.00000

 k-point    22 :      -0.2500    0.2500   -0.2500
  band No.  band energies     occupation 
      1      -5.5323      2.00000
      2      -5.0103      2.00000
      3      -4.4837      2.00000
      4      -4.1301      2.00000
      5      -3.9860      2.00000
      6      -3.3743      2.00000
      7      -2.8469      2.00000
      8      -2.7547      2.00000
      9      -1.3418      2.00000
     10      -1.2589      2.00000
     11      -0.9237      2.00000
     12      -0.2517      2.00000
     13      -0.1221      2.00000
     14       0.7081      2.00000
     15       1.0333      2.00000
     16       1.5981      2.00000
     17       1.6453      2.00000
     18       1.7190      2.00000
     19       2.2763      2.00000
     20       2.3448      2.00000
     21       2.4748      2.00000
     22       2.6714      2.00000
     23       2.7207      2.00000
     24       3.0301      2.00000
     25       3.3294      2.00000
     26       3.4520      2.00000
     27       3.6878      2.00000
     28       3.7773      2.00000
     29       3.8221      2.00000
     30       4.3188      2.00000
     31       4.4454      2.00000
     32       4.8777      2.00000
     33       6.9338      0.00000
     34       7.4245      0.00000
     35       7.6621      0.00000
     36       7.8993      0.00000
     37       8.0228      0.00000
     38       8.2448      0.00000
     39       8.3786      0.00000
     40       8.4967      0.00000
     41       8.5948      0.00000
     42       9.0347      0.00000
     43       9.1735      0.00000
     44       9.2398      0.00000
     45       9.2808      0.00000
     46       9.5094      0.00000
     47       9.7959      0.00000
     48       9.9536      0.00000

 k-point    23 :       0.2500    0.5000    0.5000
  band No.  band energies     occupation 
      1      -5.5392      2.00000
      2      -4.9983      2.00000
      3      -4.5055      2.00000
      4      -4.0581      2.00000
      5      -4.0255      2.00000
      6      -3.3901      2.00000
      7      -2.8347      2.00000
      8      -2.7676      2.00000
      9      -1.3382      2.00000
     10      -1.2665      2.00000
     11      -0.9222      2.00000
     12      -0.2482      2.00000
     13      -0.1581      2.00000
     14       0.7345      2.00000
     15       1.0243      2.00000
     16       1.5932      2.00000
     17       1.6611      2.00000
     18       1.7475      2.00000
     19       2.3027      2.00000
     20       2.3706      2.00000
     21       2.4498      2.00000
     22       2.6783      2.00000
     23       2.7221      2.00000
     24       3.0079      2.00000
     25       3.3025      2.00000
     26       3.4557      2.00000
     27       3.7333      2.00000
     28       3.7487      2.00000
     29       3.7874      2.00000
     30       4.3368      2.00000
     31       4.4520      2.00000
     32       4.8690      2.00000
     33       6.9090      0.00000
     34       7.3485      0.00000
     35       7.6879      0.00000
     36       7.9440      0.00000
     37       8.0246      0.00000
     38       8.2238      0.00000
     39       8.4209      0.00000
     40       8.4496      0.00000
     41       8.5654      0.00000
     42       9.1046      0.00000
     43       9.1548      0.00000
     44       9.2433      0.00000
     45       9.2880      0.00000
     46       9.4429      0.00000
     47       9.8439      0.00000
     48       9.9044      0.00000

 k-point    24 :       0.5000    0.0000    0.2500
  band No.  band energies     occupation 
      1      -5.5273      2.00000
      2      -5.0190      2.00000
      3      -4.5103      2.00000
      4      -4.0824      2.00000
      5      -3.9951      2.00000
      6      -3.3773      2.00000
      7      -2.8423      2.00000
      8      -2.7484      2.00000
      9      -1.3191      2.00000
     10      -1.2777      2.00000
     11      -0.9932      2.00000
     12      -0.2182      2.00000
     13      -0.1107      2.00000
     14       0.6897      2.00000
     15       1.0289      2.00000
     16       1.5788      2.00000
     17       1.6351      2.00000
     18       1.7629      2.00000
     19       2.2887      2.00000
     20       2.3800      2.00000
     21       2.4950      2.00000
     22       2.6966      2.00000
     23       2.7123      2.00000
     24       3.0174      2.00000
     25       3.2550      2.00000
     26       3.4881      2.00000
     27       3.6828      2.00000
     28       3.7666      2.00000
     29       3.8406      2.00000
     30       4.3302      2.00000
     31       4.3940      2.00000
     32       4.9112      2.00000
     33       6.9433      0.00000
     34       7.4292      0.00000
     35       7.6725      0.00000
     36       7.9088      0.00000
     37       7.9802      0.00000
     38       8.2026      0.00000
     39       8.3745      0.00000
     40       8.4642      0.00000
     41       8.5790      0.00000
     42       9.0106      0.00000
     43       9.0978      0.00000
     44       9.2062      0.00000
     45       9.3138      0.00000
     46       9.4991      0.00000
     47       9.8539      0.00000
     48       9.9404      0.00000

 k-point    25 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7190      2.00000
      2      -4.7624      2.00000
      3      -4.6691      2.00000
      4      -3.8281      2.00000
      5      -3.6478      2.00000
      6      -3.4136      2.00000
      7      -3.2938      2.00000
      8      -2.5601      2.00000
      9      -1.5589      2.00000
     10      -1.1589      2.00000
     11      -1.0735      2.00000
     12      -0.5190      2.00000
     13      -0.1304      2.00000
     14       0.3616      2.00000
     15       0.4399      2.00000
     16       1.4102      2.00000
     17       2.1707      2.00000
     18       2.2039      2.00000
     19       2.2662      2.00000
     20       2.4173      2.00000
     21       2.8122      2.00000
     22       2.9329      2.00000
     23       3.0152      2.00000
     24       3.1941      2.00000
     25       3.4795      2.00000
     26       3.5312      2.00000
     27       3.8053      2.00000
     28       3.8197      2.00000
     29       3.9311      2.00000
     30       4.0919      2.00000
     31       4.2554      2.00000
     32       5.3452      2.00000
     33       6.7632      0.00000
     34       7.3581      0.00000
     35       7.6228      0.00000
     36       7.7261      0.00000
     37       7.8443      0.00000
     38       8.1972      0.00000
     39       8.2755      0.00000
     40       8.4857      0.00000
     41       8.5390      0.00000
     42       8.6061      0.00000
     43       8.7281      0.00000
     44       8.7815      0.00000
     45       8.8946      0.00000
     46       8.9571      0.00000
     47       9.1879      0.00000
     48       9.2350      0.00000

 k-point    26 :       0.0000   -0.2500    0.2500
  band No.  band energies     occupation 
      1      -5.7149      2.00000
      2      -4.8080      2.00000
      3      -4.6173      2.00000
      4      -3.8398      2.00000
      5      -3.6197      2.00000
      6      -3.4325      2.00000
      7      -3.3330      2.00000
      8      -2.5414      2.00000
      9      -1.6008      2.00000
     10      -1.1037      2.00000
     11      -1.0676      2.00000
     12      -0.3203      2.00000
     13      -0.2765      2.00000
     14       0.3563      2.00000
     15       0.4298      2.00000
     16       1.3827      2.00000
     17       2.0680      2.00000
     18       2.2370      2.00000
     19       2.2976      2.00000
     20       2.4004      2.00000
     21       2.7589      2.00000
     22       2.9206      2.00000
     23       3.0000      2.00000
     24       3.2196      2.00000
     25       3.4806      2.00000
     26       3.5447      2.00000
     27       3.7753      2.00000
     28       3.8595      2.00000
     29       4.0298      2.00000
     30       4.0939      2.00000
     31       4.1583      2.00000
     32       5.3870      2.00000
     33       6.8345      0.00000
     34       7.4761      0.00000
     35       7.5521      0.00000
     36       7.7858      0.00000
     37       7.8287      0.00000
     38       8.1485      0.00000
     39       8.2982      0.00000
     40       8.4907      0.00000
     41       8.5898      0.00000
     42       8.6070      0.00000
     43       8.6848      0.00000
     44       8.7511      0.00000
     45       8.8988      0.00000
     46       8.9890      0.00000
     47       9.2118      0.00000
     48       9.2672      0.00000

 k-point    27 :       0.2500    0.0000   -0.2500
  band No.  band energies     occupation 
      1      -5.7133      2.00000
      2      -4.7923      2.00000
      3      -4.6573      2.00000
      4      -3.7430      2.00000
      5      -3.6877      2.00000
      6      -3.4388      2.00000
      7      -3.3287      2.00000
      8      -2.5276      2.00000
      9      -1.5903      2.00000
     10      -1.1394      2.00000
     11      -1.0859      2.00000
     12      -0.3557      2.00000
     13      -0.2522      2.00000
     14       0.3806      2.00000
     15       0.4294      2.00000
     16       1.3885      2.00000
     17       2.0958      2.00000
     18       2.1712      2.00000
     19       2.3305      2.00000
     20       2.4215      2.00000
     21       2.8355      2.00000
     22       2.8825      2.00000
     23       2.9832      2.00000
     24       3.2034      2.00000
     25       3.4842      2.00000
     26       3.5489      2.00000
     27       3.7923      2.00000
     28       3.8532      2.00000
     29       3.9727      2.00000
     30       4.1126      2.00000
     31       4.2005      2.00000
     32       5.3675      2.00000
     33       6.8151      0.00000
     34       7.4630      0.00000
     35       7.5205      0.00000
     36       7.7483      0.00000
     37       7.8651      0.00000
     38       8.1920      0.00000
     39       8.2115      0.00000
     40       8.5469      0.00000
     41       8.5811      0.00000
     42       8.6207      0.00000
     43       8.7155      0.00000
     44       8.7485      0.00000
     45       8.8584      0.00000
     46       8.9486      0.00000
     47       9.1923      0.00000
     48       9.2448      0.00000

 k-point    28 :       0.2500    0.2500    0.5000
  band No.  band energies     occupation 
      1      -5.7186      2.00000
      2      -4.7485      2.00000
      3      -4.6810      2.00000
      4      -3.8122      2.00000
      5      -3.6497      2.00000
      6      -3.4173      2.00000
      7      -3.3385      2.00000
      8      -2.5213      2.00000
      9      -1.6103      2.00000
     10      -1.1339      2.00000
     11      -1.0755      2.00000
     12      -0.4059      2.00000
     13      -0.1628      2.00000
     14       0.3533      2.00000
     15       0.4215      2.00000
     16       1.3971      2.00000
     17       2.1319      2.00000
     18       2.2175      2.00000
     19       2.2785      2.00000
     20       2.3770      2.00000
     21       2.7998      2.00000
     22       2.9180      2.00000
     23       2.9811      2.00000
     24       3.2005      2.00000
     25       3.5092      2.00000
     26       3.5446      2.00000
     27       3.7821      2.00000
     28       3.8405      2.00000
     29       3.9641      2.00000
     30       4.0886      2.00000
     31       4.2232      2.00000
     32       5.3843      2.00000
     33       6.7978      0.00000
     34       7.3955      0.00000
     35       7.5908      0.00000
     36       7.7957      0.00000
     37       7.8550      0.00000
     38       8.1834      0.00000
     39       8.2857      0.00000
     40       8.5101      0.00000
     41       8.5693      0.00000
     42       8.6152      0.00000
     43       8.6902      0.00000
     44       8.7968      0.00000
     45       8.8673      0.00000
     46       8.9586      0.00000
     47       9.1784      0.00000
     48       9.2254      0.00000

 k-point    29 :      -0.2500    0.5000   -0.2500
  band No.  band energies     occupation 
      1      -5.7220      2.00000
      2      -4.7567      2.00000
      3      -4.6664      2.00000
      4      -3.8185      2.00000
      5      -3.6480      2.00000
      6      -3.3849      2.00000
      7      -3.3397      2.00000
      8      -2.5807      2.00000
      9      -1.5465      2.00000
     10      -1.1549      2.00000
     11      -1.0867      2.00000
     12      -0.3717      2.00000
     13      -0.2533      2.00000
     14       0.3807      2.00000
     15       0.4157      2.00000
     16       1.4131      2.00000
     17       2.1588      2.00000
     18       2.2236      2.00000
     19       2.3140      2.00000
     20       2.3731      2.00000
     21       2.8049      2.00000
     22       2.9366      2.00000
     23       3.0146      2.00000
     24       3.1932      2.00000
     25       3.4315      2.00000
     26       3.5360      2.00000
     27       3.8097      2.00000
     28       3.8517      2.00000
     29       3.9923      2.00000
     30       4.0865      2.00000
     31       4.1690      2.00000
     32       5.3390      2.00000
     33       6.8025      0.00000
     34       7.4388      0.00000
     35       7.5818      0.00000
     36       7.7583      0.00000
     37       7.7985      0.00000
     38       8.1562      0.00000
     39       8.2473      0.00000
     40       8.4955      0.00000
     41       8.5847      0.00000
     42       8.6304      0.00000
     43       8.6816      0.00000
     44       8.8010      0.00000
     45       8.8455      0.00000
     46       9.0100      0.00000
     47       9.2225      0.00000
     48       9.2865      0.00000

 k-point    30 :       0.5000   -0.2500   -0.2500
  band No.  band energies     occupation 
      1      -5.7184      2.00000
      2      -4.8103      2.00000
      3      -4.6238      2.00000
      4      -3.7656      2.00000
      5      -3.6819      2.00000
      6      -3.4178      2.00000
      7      -3.3096      2.00000
      8      -2.5785      2.00000
      9      -1.5476      2.00000
     10      -1.1758      2.00000
     11      -1.0817      2.00000
     12      -0.3883      2.00000
     13      -0.2668      2.00000
     14       0.3639      2.00000
     15       0.4620      2.00000
     16       1.4025      2.00000
     17       2.1196      2.00000
     18       2.2115      2.00000
     19       2.3455      2.00000
     20       2.4251      2.00000
     21       2.8549      2.00000
     22       2.9105      2.00000
     23       3.0183      2.00000
     24       3.1939      2.00000
     25       3.4660      2.00000
     26       3.5156      2.00000
     27       3.8135      2.00000
     28       3.8407      2.00000
     29       3.9456      2.00000
     30       4.0544      2.00000
     31       4.2227      2.00000
     32       5.3353      2.00000
     33       6.7588      0.00000
     34       7.4402      0.00000
     35       7.5337      0.00000
     36       7.6757      0.00000
     37       7.8999      0.00000
     38       8.1631      0.00000
     39       8.2685      0.00000
     40       8.5378      0.00000
     41       8.6126      0.00000
     42       8.6531      0.00000
     43       8.6787      0.00000
     44       8.7554      0.00000
     45       8.8226      0.00000
     46       8.9630      0.00000
     47       9.2020      0.00000
     48       9.2235      0.00000

 k-point    31 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.2173      2.00000
      2      -5.1746      2.00000
      3      -4.4189      2.00000
      4      -4.2432      2.00000
      5      -4.1482      2.00000
      6      -4.0433      2.00000
      7      -2.1978      2.00000
      8      -2.1124      2.00000
      9      -1.8487      2.00000
     10      -1.8068      2.00000
     11      -0.0749      2.00000
     12       0.0408      2.00000
     13       0.3229      2.00000
     14       0.3561      2.00000
     15       1.7576      2.00000
     16       1.7852      2.00000
     17       1.8112      2.00000
     18       1.8445      2.00000
     19       1.8858      2.00000
     20       1.9286      2.00000
     21       1.9648      2.00000
     22       2.0458      2.00000
     23       2.1258      2.00000
     24       2.1429      2.00000
     25       3.7247      2.00000
     26       3.7437      2.00000
     27       3.7581      2.00000
     28       3.8238      2.00000
     29       4.2105      2.00000
     30       4.3336      2.00000
     31       4.4356      2.00000
     32       4.4849      2.00000
     33       6.7042      0.00000
     34       6.7505      0.00000
     35       7.9014      0.00000
     36       7.9503      0.00000
     37       8.0359      0.00000
     38       8.0665      0.00000
     39       8.6730      0.00000
     40       8.7028      0.00000
     41       9.6671      0.00000
     42       9.6986      0.00000
     43       9.8785      0.00000
     44       9.8989      0.00000
     45      10.1571      0.00000
     46      10.2821      0.00000
     47      10.3805      0.00000
     48      10.4400      0.00000

 k-point    32 :       0.0000    0.5000    0.5000
  band No.  band energies     occupation 
      1      -5.2952      2.00000
      2      -5.0886      2.00000
      3      -4.3572      2.00000
      4      -4.2145      2.00000
      5      -4.1846      2.00000
      6      -4.1228      2.00000
      7      -2.1121      2.00000
      8      -2.0096      2.00000
      9      -1.9361      2.00000
     10      -1.9198      2.00000
     11       0.0822      2.00000
     12       0.1594      2.00000
     13       0.1797      2.00000
     14       0.2055      2.00000
     15       1.7692      2.00000
     16       1.8229      2.00000
     17       1.8280      2.00000
     18       1.8408      2.00000
     19       1.8787      2.00000
     20       1.9555      2.00000
     21       1.9855      2.00000
     22       2.0208      2.00000
     23       2.1472      2.00000
     24       2.1772      2.00000
     25       3.6124      2.00000
     26       3.6951      2.00000
     27       3.7971      2.00000
     28       3.8638      2.00000
     29       4.2039      2.00000
     30       4.3244      2.00000
     31       4.4082      2.00000
     32       4.4684      2.00000
     33       6.6781      0.00000
     34       6.7667      0.00000
     35       7.8547      0.00000
     36       7.9998      0.00000
     37       8.0465      0.00000
     38       8.1064      0.00000
     39       8.6964      0.00000
     40       8.7784      0.00000
     41       9.7452      0.00000
     42       9.7838      0.00000
     43       9.8156      0.00000
     44       9.9272      0.00000
     45      10.2082      0.00000
     46      10.2672      0.00000
     47      10.3245      0.00000
     48      10.4034      0.00000

 k-point    33 :       0.5000    0.0000    0.5000
  band No.  band energies     occupation 
      1      -5.2659      2.00000
      2      -5.1208      2.00000
      3      -4.3946      2.00000
      4      -4.2264      2.00000
      5      -4.1415      2.00000
      6      -4.1106      2.00000
      7      -2.1026      2.00000
      8      -2.0232      2.00000
      9      -1.9485      2.00000
     10      -1.9081      2.00000
     11       0.0677      2.00000
     12       0.1318      2.00000
     13       0.2255      2.00000
     14       0.2332      2.00000
     15       1.7220      2.00000
     16       1.7421      2.00000
     17       1.8154      2.00000
     18       1.8651      2.00000
     19       1.9050      2.00000
     20       1.9629      2.00000
     21       1.9737      2.00000
     22       2.0175      2.00000
     23       2.1783      2.00000
     24       2.1880      2.00000
     25       3.6630      2.00000
     26       3.7312      2.00000
     27       3.7969      2.00000
     28       3.8181      2.00000
     29       4.2572      2.00000
     30       4.2848      2.00000
     31       4.4104      2.00000
     32       4.4270      2.00000
     33       6.7189      0.00000
     34       6.7437      0.00000
     35       7.9593      0.00000
     36       7.9797      0.00000
     37       8.0048      0.00000
     38       8.0977      0.00000
     39       8.6890      0.00000
     40       8.7709      0.00000
     41       9.7347      0.00000
     42       9.7943      0.00000
     43       9.8149      0.00000
     44       9.8815      0.00000
     45      10.1964      0.00000
     46      10.2981      0.00000
     47      10.3634      0.00000
     48      10.4118      0.00000

 k-point    34 :      -0.2500    0.5000    0.2500
  band No.  band energies     occupation 
      1      -5.1282      2.00000
      2      -4.9960      2.00000
      3      -4.8341      2.00000
      4      -4.7711      2.00000
      5      -3.3546      2.00000
      6      -3.2765      2.00000
      7      -3.0562      2.00000
      8      -2.9709      2.00000
      9      -1.0932      2.00000
     10      -0.9901      2.00000
     11      -0.8183      2.00000
     12      -0.7798      2.00000
     13       1.1274      2.00000
     14       1.1994      2.00000
     15       1.3977      2.00000
     16       1.4444      2.00000
     17       1.4543      2.00000
     18       1.5176      2.00000
     19       1.5386      2.00000
     20       1.6049      2.00000
     21       2.7971      2.00000
     22       2.8703      2.00000
     23       2.9336      2.00000
     24       3.0168      2.00000
     25       3.0538      2.00000
     26       3.0767      2.00000
     27       3.1829      2.00000
     28       3.2419      2.00000
     29       4.0785      2.00000
     30       4.1925      2.00000
     31       4.3200      2.00000
     32       4.4010      2.00000
     33       7.8339      0.00000
     34       7.9273      0.00000
     35       8.0253      0.00000
     36       8.0723      0.00000
     37       8.3221      0.00000
     38       8.3527      0.00000
     39       8.5635      0.00000
     40       8.6528      0.00000
     41       9.2706      0.00000
     42       9.3317      0.00000
     43       9.3806      0.00000
     44       9.4420      0.00000
     45       9.7225      0.00000
     46       9.7518      0.00000
     47       9.8377      0.00000
     48       9.9154      0.00000

 k-point    35 :       0.2500   -0.2500    0.5000
  band No.  band energies     occupation 
      1      -5.1509      2.00000
      2      -4.9346      2.00000
      3      -4.8623      2.00000
      4      -4.7842      2.00000
      5      -3.3260      2.00000
      6      -3.2343      2.00000
      7      -3.1316      2.00000
      8      -2.9754      2.00000
      9      -1.0248      2.00000
     10      -0.9763      2.00000
     11      -0.8678      2.00000
     12      -0.8070      2.00000
     13       1.1397      2.00000
     14       1.2191      2.00000
     15       1.3576      2.00000
     16       1.4389      2.00000
     17       1.4831      2.00000
     18       1.5049      2.00000
     19       1.5397      2.00000
     20       1.6210      2.00000
     21       2.8311      2.00000
     22       2.8717      2.00000
     23       2.9284      2.00000
     24       2.9591      2.00000
     25       3.0565      2.00000
     26       3.1104      2.00000
     27       3.1903      2.00000
     28       3.2199      2.00000
     29       4.1349      2.00000
     30       4.2210      2.00000
     31       4.2486      2.00000
     32       4.3426      2.00000
     33       7.8990      0.00000
     34       7.9525      0.00000
     35       8.0157      0.00000
     36       8.1127      0.00000
     37       8.3175      0.00000
     38       8.4038      0.00000
     39       8.4959      0.00000
     40       8.6231      0.00000
     41       9.2733      0.00000
     42       9.3006      0.00000
     43       9.4403      0.00000
     44       9.4636      0.00000
     45       9.7132      0.00000
     46       9.7389      0.00000
     47       9.8463      0.00000
     48       9.8785      0.00000

 k-point    36 :       0.5000    0.2500   -0.2500
  band No.  band energies     occupation 
      1      -5.1217      2.00000
      2      -4.9730      2.00000
      3      -4.8732      2.00000
      4      -4.7683      2.00000
      5      -3.3789      2.00000
      6      -3.1976      2.00000
      7      -3.1022      2.00000
      8      -2.9705      2.00000
      9      -1.0932      2.00000
     10      -1.0219      2.00000
     11      -0.8388      2.00000
     12      -0.7213      2.00000
     13       1.1310      2.00000
     14       1.2808      2.00000
     15       1.3075      2.00000
     16       1.4038      2.00000
     17       1.4480      2.00000
     18       1.5011      2.00000
     19       1.5741      2.00000
     20       1.6141      2.00000
     21       2.7809      2.00000
     22       2.8416      2.00000
     23       2.9290      2.00000
     24       3.0038      2.00000
     25       3.0614      2.00000
     26       3.1378      2.00000
     27       3.1947      2.00000
     28       3.2677      2.00000
     29       4.0612      2.00000
     30       4.2002      2.00000
     31       4.2880      2.00000
     32       4.4092      2.00000
     33       7.8170      0.00000
     34       7.9164      0.00000
     35       8.0428      0.00000
     36       8.1385      0.00000
     37       8.3208      0.00000
     38       8.4471      0.00000
     39       8.4898      0.00000
     40       8.6016      0.00000
     41       9.2405      0.00000
     42       9.3025      0.00000
     43       9.3877      0.00000
     44       9.4855      0.00000
     45       9.7000      0.00000
     46       9.7765      0.00000
     47       9.8560      0.00000
     48       9.8958      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
 
 pseudopotential strength for first ion, spin component:            1
 18.449  25.740  -0.002  -0.001  -0.000  -0.004  -0.001  -0.000
 25.740  35.917  -0.003  -0.001  -0.000  -0.006  -0.002  -0.000
 -0.002  -0.003   4.183   0.000  -0.000   7.795   0.001  -0.000
 -0.001  -0.001   0.000   4.183  -0.001   0.001   7.795  -0.001
 -0.000  -0.000  -0.000  -0.001   4.183  -0.000  -0.001   7.795
 -0.004  -0.006   7.795   0.001  -0.000  14.536   0.001  -0.001
 -0.001  -0.002   0.001   7.795  -0.001   0.001  14.537  -0.002
 -0.000  -0.000  -0.000  -0.001   7.795  -0.001  -0.002  14.537
 total augmentation occupancy for first ion, spin component:            1
  5.577  -2.089  -0.334  -0.052   0.164   0.112   0.018  -0.056
 -2.089   0.899   0.161   0.015  -0.081  -0.052  -0.007   0.026
 -0.334   0.161   2.937   0.135  -0.058  -0.661  -0.038   0.016
 -0.052   0.015   0.135   2.951  -0.276  -0.038  -0.663   0.081
  0.164  -0.081  -0.058  -0.276   2.858   0.016   0.081  -0.631
  0.112  -0.052  -0.661  -0.038   0.016   0.157   0.011  -0.005
  0.018  -0.007  -0.038  -0.663   0.081   0.011   0.158  -0.023
 -0.056   0.026   0.016   0.081  -0.631  -0.005  -0.023   0.148


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


    CHARGE:  cpu time      0.2797: real time      0.2798
    FORLOC:  cpu time      0.0048: real time      0.0048
    FORNL :  cpu time      0.9455: real time      0.9456
    STRESS:  cpu time      2.0419: real time      2.0423
    FORCOR:  cpu time      0.0235: real time      0.0235
    FORHAR:  cpu time      0.0040: real time      0.0040
    MIXING:  cpu time      0.0393: real time      0.0393
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    26.34258    26.34258    26.34258
  Ewald    -605.12562  -605.68607  -601.15273     3.27322    -5.56464    -3.07749
  Hartree    40.75704    41.01473    41.78339     0.14791    -0.76420    -0.71286
  E(xc)    -202.09485  -202.07579  -202.11924    -0.03880     0.04645     0.02543
  Local    -236.78631  -236.55274  -241.73126    -3.10231     5.93073     3.60913
  n-local   620.82632   620.51327   621.43210     0.85308    -1.11584    -0.55661
  augment   -93.32682   -93.30698   -93.36690    -0.03933     0.04762     0.02875
  Kinetic   450.72011   450.80038   450.64418    -0.37320     0.62291     0.21690
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       1.31246     1.04938     1.83210     0.72057    -0.79698    -0.46676
  in kB       6.42779     5.13932     8.97273     3.52897    -3.90322    -2.28594
  external pressure =        6.85 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      3.91 kB
  total pressure  =     10.76 kB
  Total+kin.    13.277       7.943      11.047       4.522      -4.095      -1.267

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      550.00
  volume of cell :      327.14
      direct lattice vectors                 reciprocal lattice vectors
     0.000000000  5.468925913  5.468925913    -0.091425631  0.091425631  0.091425631
     5.468925913  0.000000000  5.468925913     0.091425631 -0.091425631  0.091425631
     5.468925913  5.468925913  0.000000000     0.091425631  0.091425631 -0.091425631

  length of vectors
     7.734229197  7.734229197  7.734229197     0.158353837  0.158353837  0.158353837


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.265E+01 -.105E+02 -.139E+01   -.198E+01 0.955E+01 0.115E+01   -.131E+01 0.272E+01 0.770E+00   0.448E-03 -.255E-03 -.636E-03
   -.237E+01 0.628E+00 0.118E+02   0.189E+01 -.636E+00 -.108E+02   0.863E+00 0.211E+00 -.265E+01   -.752E-03 -.425E-03 0.175E-03
   -.354E+01 -.102E+01 -.984E-01   0.282E+01 0.680E+00 0.514E-01   0.139E+01 0.770E+00 -.519E+00   -.194E-03 0.531E-03 -.421E-03
   0.233E+00 0.118E+01 -.148E+01   0.131E+00 -.102E+01 0.165E+01   -.153E+01 -.636E+00 -.979E-01   0.245E-03 -.112E-03 0.660E-03
   0.963E+01 0.637E+00 0.182E+01   -.890E+01 -.451E+00 -.172E+01   -.122E+01 -.286E+00 -.851E+00   -.175E-03 0.180E-03 -.267E-03
   -.137E+01 0.222E-01 -.340E+01   0.947E+00 0.212E+00 0.292E+01   0.643E+00 -.388E+00 0.108E+01   0.197E-03 0.525E-03 -.523E-03
   -.946E+01 -.165E+01 -.563E+01   0.862E+01 0.139E+01 0.531E+01   0.286E+01 0.553E+00 0.868E+00   -.195E-03 -.145E-04 0.839E-03
   0.194E+01 0.948E+01 0.405E+00   -.142E+01 -.868E+01 -.396E+00   -.337E+00 -.236E+01 0.205E+00   0.303E-03 -.472E-03 -.968E-04
   0.501E+01 -.167E+01 0.447E+01   -.430E+01 0.128E+01 -.400E+01   -.117E+01 0.538E+00 -.498E+00   0.120E-03 -.771E-03 0.264E-03
   -.868E+01 -.121E+01 0.376E+01   0.789E+01 0.133E+01 -.334E+01   0.264E+01 -.197E+00 -.863E+00   -.402E-03 0.798E-03 0.102E-02
   -.299E+01 0.325E+01 -.734E+01   0.262E+01 -.259E+01 0.661E+01   0.336E-01 -.205E+01 0.148E+01   0.271E-03 0.219E-03 0.625E-04
   -.527E+01 -.125E+01 0.179E+01   0.456E+01 0.106E+01 -.183E+01   0.139E+01 0.873E+00 0.122E+00   -.567E-03 -.645E-03 -.416E-03
   0.327E+01 -.883E+01 -.219E+01   -.319E+01 0.781E+01 0.206E+01   -.958E+00 0.190E+01 -.193E-01   -.478E-04 0.667E-03 0.262E-03
   0.111E+02 0.485E+01 0.310E+01   -.999E+01 -.439E+01 -.277E+01   -.255E+01 -.122E+01 -.119E+00   -.693E-04 0.325E-03 -.102E-02
   0.573E+01 0.770E+01 -.356E+01   -.517E+01 -.666E+01 0.333E+01   -.175E+01 -.189E+01 0.914E+00   -.365E-03 -.253E-03 -.315E-04
   -.596E+01 -.168E+01 -.210E+01   0.547E+01 0.109E+01 0.180E+01   0.103E+01 0.150E+01 0.166E+00   0.123E-02 -.112E-05 0.206E-04
 -----------------------------------------------------------------------------------------------
   -.301E-01 -.305E-01 0.146E-01   0.888E-14 0.400E-14 -.131E-13   0.300E-01 0.302E-01 -.145E-01   0.493E-04 0.298E-03 -.106E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.52312     10.79871      5.45896        -0.639915      1.789453      0.529392
      5.45615      8.15019      2.80937         0.389190      0.201851     -1.605809
      8.23808      5.46785      2.82876         0.674271      0.431999     -0.566522
      2.82887      2.76792      5.49738        -1.161815     -0.469066      0.072450
      2.75184      2.75060      0.11018        -0.488902     -0.099096     -0.752542
      8.17671      5.44810      8.19386         0.215918     -0.153606      0.596059
      5.41242      2.71236      2.70065         2.021992      0.293297      0.545916
      5.44000      5.59320      5.43411         0.183815     -1.547787      0.213492
      1.40944      1.28353      1.41104        -0.458831      0.152654     -0.030752
      1.29446      4.02588      4.12498         1.856446     -0.070026     -0.433170
      4.17507      1.44819      4.11217        -0.330705     -1.382589      0.746434
      4.10703      4.09960      6.88000         0.677330      0.680625      0.078435
      4.15880      4.05972      1.40215        -0.882754      0.875872     -0.147991
      4.10125      6.91807      4.11232        -1.403073     -0.760328      0.215745
      6.89745      4.15783      4.10874        -1.184890     -0.858673      0.678835
      6.81945      6.78702      6.83762         0.531898      0.915438     -0.139977
 -----------------------------------------------------------------------------------
    total drift:                               -0.000025      0.000018     -0.000006


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -85.95435582 eV

  energy  without entropy=      -85.95435582  energy(sigma->0) =      -85.95435582
 d Force = 0.1029208E-01[ 0.437E-02, 0.162E-01]  d Energy = 0.1474594E-01-0.445E-02
 d Force = 0.4621637E-01[-0.105E-01, 0.103E+00]  d Ewald  =-0.2271111E-01 0.689E-01
 


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


    POTLOK:  cpu time      0.3899: real time      0.3899


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


    MLFFLR:  cpu time      0.2257: real time      0.2273
           RANDOM_SEED =             77123               96                0
   IONSTEP:  cpu time      0.0001: real time      0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -85.954356  see above
  kinetic energy EKIN   =         1.200806
  kin. lattice  EKIN_LAT=         0.000000  (temperature  619.32 K)
  nose potential ES     =        -0.008954
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =       -84.762503 eV

  maximum distance moved by ions :      0.20E-02

     LOOP+:  cpu time     32.4052: real time     32.4147


--------------------------------------- Ionic step       12  -------------------------------------------


      MLFF:  cpu time      0.0131: real time      0.0136
  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:      1.33249     1.14018     1.78912     0.81055    -0.59393    -0.25118
  in kB       6.52587     5.58402     8.76223     3.96965    -2.90878    -1.23018
  external pressure =        6.96 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      3.94 kB
  total pressure  =     10.90 kB
  Total+kin.    13.578       8.273      10.845       4.866      -3.112      -0.336
  volume of cell :      327.14
      direct lattice vectors                 reciprocal lattice vectors
     0.000000000  5.468925913  5.468925913    -0.091425631  0.091425631  0.091425631
     5.468925913  0.000000000  5.468925913     0.091425631 -0.091425631  0.091425631
     5.468925913  5.468925913  0.000000000     0.091425631  0.091425631 -0.091425631

  length of vectors
     7.734229197  7.734229197  7.734229197     0.158353837  0.158353837  0.158353837


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      5.51819     10.79682      5.46024        -0.579201      1.726226      0.440234
      5.46504      8.15752      2.80512         0.224632      0.026950     -1.581448
      8.24570      5.46844      2.83124         0.548931      0.487222     -0.620561
      2.82623      2.76853      5.49523        -1.133283     -0.474790      0.151287
      2.75498      2.75108      0.11750        -0.539256     -0.141406     -0.851134
      8.16992      5.44403      8.19454         0.251317     -0.101847      0.554993
      5.41924      8.18063      8.16854         1.938660      0.311755      0.620779
      5.43854      5.59257      5.43297         0.151365     -1.550621      0.186391
      1.40102      1.28221      1.40491        -0.314441      0.128952      0.052427
      1.29631      4.01794      4.12394         1.834700      0.101719     -0.332368
      4.17573      1.45250      4.11483        -0.292144     -1.389528      0.713889
      4.10889      4.10083      6.88165         0.659774      0.656610      0.027371
      4.16303      4.05591      1.40464        -0.947036      0.930329     -0.104843
      4.10231      6.91876      4.11030        -1.401668     -0.695547      0.154729
      6.89670      4.16076      4.10850        -1.094284     -0.875556      0.713643
      6.80831      6.78917      6.83705         0.691934      0.859532     -0.125390
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =       -85.95966364 eV

  ML energy  without entropy=      -85.95966364  ML energy(sigma->0) =      -85.95966364

 d Force = 0.9551522E-02[ 0.351E-02, 0.156E-01]  d Energy = 0.5307816E-02 0.424E-02
 d Force = 0.4258226E-01[ 0.426E-01, 0.426E-01]  d Ewald  = 0.0000000E+00 0.426E-01
           RANDOM_SEED =             77123               96                0
   IONSTEP:  cpu time      0.0002: real time      0.0005

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -85.959664  see above
  kinetic energy EKIN   =         1.209658
  kin. lattice  EKIN_LAT=         0.000000  (temperature  623.88 K)
  nose potential ES     =        -0.008325
  nose kinetic   EPS    =         0.000024
  ---------------------------------------------------
  total energy   ETOTAL =       -84.758307 eV

     LOOP+:  cpu time      0.0132: real time      0.0139


--------------------------------------- Ionic step       13  -------------------------------------------


      MLFF:  cpu time      0.0132: real time      0.0136
    WAVPRE:  cpu time      0.2029: real time      0.2029
    FEWALD:  cpu time      0.0110: real time      0.0110
    ORTHCH:  cpu time      0.3443: real time      0.3445
  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:      1.31633     1.08756     1.72402     0.85556    -0.35849    -0.13263
  in kB       6.44671     5.32635     8.44340     4.19008    -1.75572    -0.64956
  external pressure =        6.74 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      3.97 kB
  total pressure  =     10.71 kB
  Total+kin.    13.676       7.906      10.534       4.998      -1.977       0.110
  volume of cell :      327.14
      direct lattice vectors                 reciprocal lattice vectors
     0.000000000  5.468925913  5.468925913    -0.091425631  0.091425631  0.091425631
     5.468925913  0.000000000  5.468925913     0.091425631 -0.091425631  0.091425631
     5.468925913  5.468925913  0.000000000     0.091425631  0.091425631 -0.091425631

  length of vectors
     7.734229197  7.734229197  7.734229197     0.158353837  0.158353837  0.158353837


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      5.51307     10.79554      5.46168        -0.516980      1.662064      0.339030
      5.47399      8.16486      2.80033         0.056097     -0.138408     -1.549056
      8.25351      5.46919      2.83351         0.418960      0.527920     -0.660673
      2.82321      2.76897      5.49314        -1.089868     -0.475361      0.244564
      2.75792      2.75151      0.12454        -0.581558     -0.173043     -0.946867
      8.16322      5.43992      8.19541         0.298024     -0.045791      0.513022
      5.42672      8.18008      8.16772         1.846996      0.337844      0.705544
      5.43714      5.59141      5.43189         0.110474     -1.538874      0.154890
      1.39250      1.28093      1.39880        -0.167975      0.100242      0.140837
      1.29880      4.01005      4.12279         1.792189      0.271547     -0.229677
      4.17628      1.45633      4.11774        -0.259785     -1.393221      0.670263
      4.11098      4.10229      6.88331         0.629166      0.634838     -0.025151
      4.16694      4.05242      1.40709        -0.999644      0.972493     -0.060697
      4.10288      6.91921      4.10834        -1.377012     -0.633954      0.105817
      6.89558      4.16339      4.10851        -0.999590     -0.886424      0.728250
      6.79742      6.79161      6.83644         0.840505      0.778127     -0.130094
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =       -85.96780107 eV

  ML energy  without entropy=      -85.96780107  ML energy(sigma->0) =      -85.96780107



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


    POTLOK:  cpu time      0.0218: real time      0.0219
    SETDIJ:  cpu time      0.3602: real time      0.3602
     EDDAV:  cpu time      1.8939: real time      1.8943
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      2.2771: real time      2.2776

 eigenvalue-minimisations  :  3480
 total energy-change (2. order) :-0.1353322E-01  (-0.7073630E-01)
 number of electron      64.0000000 magnetization 
 augmentation part       -3.6732574 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        26.34258282
  Ewald energy   TEWEN  =     -1812.01918448
  -Hartree energ DENC   =      -123.58822445
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -144.45221895
  PAW double counting   =      6702.02411841    -6422.21580934
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        38.87734084
  atomic energy  EATOM  =      1649.06350649
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -85.96788866 eV

  energy without entropy =      -85.96788866  energy(sigma->0) =      -85.96788866


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




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


     EDDAV:  cpu time      2.3183: real time      2.3187
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      2.3193: real time      2.3197

 eigenvalue-minimisations  :  4544
 total energy-change (2. order) :-0.5279897E-02  (-0.5279818E-02)
 number of electron      64.0000000 magnetization 
 augmentation part       -3.6732574 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        26.34258282
  Ewald energy   TEWEN  =     -1812.01918448
  -Hartree energ DENC   =      -123.58822445
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -144.45221895
  PAW double counting   =      6702.02411841    -6422.21580934
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        38.87206094
  atomic energy  EATOM  =      1649.06350649
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -85.97316855 eV

  energy without entropy =      -85.97316855  energy(sigma->0) =      -85.97316855


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




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


     EDDAV:  cpu time      2.2327: real time      2.2333
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      2.2338: real time      2.2344

 eigenvalue-minimisations  :  4360
 total energy-change (2. order) :-0.9792303E-04  (-0.9792289E-04)
 number of electron      64.0000000 magnetization 
 augmentation part       -3.6732574 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        26.34258282
  Ewald energy   TEWEN  =     -1812.01918448
  -Hartree energ DENC   =      -123.58822445
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -144.45221895
  PAW double counting   =      6702.02411841    -6422.21580934
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        38.87196302
  atomic energy  EATOM  =      1649.06350649
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -85.97326648 eV

  energy without entropy =      -85.97326648  energy(sigma->0) =      -85.97326648


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




--------------------------------------- Iteration     13(   4)  ---------------------------------------


     EDDAV:  cpu time      2.2576: real time      2.2581
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      2.2587: real time      2.2593

 eigenvalue-minimisations  :  4400
 total energy-change (2. order) :-0.2557683E-05  (-0.2557643E-05)
 number of electron      64.0000000 magnetization 
 augmentation part       -3.6732574 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        26.34258282
  Ewald energy   TEWEN  =     -1812.01918448
  -Hartree energ DENC   =      -123.58822445
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -144.45221895
  PAW double counting   =      6702.02411841    -6422.21580934
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        38.87196046
  atomic energy  EATOM  =      1649.06350649
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -85.97326903 eV

  energy without entropy =      -85.97326903  energy(sigma->0) =      -85.97326903


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




--------------------------------------- Iteration     13(   5)  ---------------------------------------


     EDDAV:  cpu time      1.6437: real time      1.6439
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.2035: real time      0.2036
    MIXING:  cpu time      0.0284: real time      0.0284
    --------------------------------------------
      LOOP:  cpu time      1.8767: real time      1.8770

 eigenvalue-minimisations  :  2768
 total energy-change (2. order) :-0.7800027E-07  (-0.7797796E-07)
 number of electron      64.0000001 magnetization 
 augmentation part       -3.6730036 magnetization 

 Broyden mixing:
  rms(total) = 0.29168E-01    rms(broyden)= 0.29168E-01
  rms(prec ) = 0.47158E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        26.34258282
  Ewald energy   TEWEN  =     -1812.01918448
  -Hartree energ DENC   =      -123.58822445
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -144.45221895
  PAW double counting   =      6702.02411841    -6422.21580934
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        38.87196038
  atomic energy  EATOM  =      1649.06350649
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -85.97326911 eV

  energy without entropy =      -85.97326911  energy(sigma->0) =      -85.97326911


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




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


    POTLOK:  cpu time      0.0212: real time      0.0213
    SETDIJ:  cpu time      0.3596: real time      0.3596
     EDDAV:  cpu time      2.1810: real time      2.1813
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.2035: real time      0.2036
    MIXING:  cpu time      0.0286: real time      0.0286
    --------------------------------------------
      LOOP:  cpu time      2.7951: real time      2.7956

 eigenvalue-minimisations  :  4208
 total energy-change (2. order) : 0.1275039E-02  (-0.2238188E-03)
 number of electron      64.0000001 magnetization 
 augmentation part       -3.6730287 magnetization 

 Broyden mixing:
  rms(total) = 0.15642E-01    rms(broyden)= 0.15642E-01
  rms(prec ) = 0.23053E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9519
  1.9519

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        26.34258282
  Ewald energy   TEWEN  =     -1812.01918448
  -Hartree energ DENC   =      -123.58195263
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -144.45402226
  PAW double counting   =      6699.52504817    -6419.71495577
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        38.86698359
  atomic energy  EATOM  =      1649.06350649
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -85.97199407 eV

  energy without entropy =      -85.97199407  energy(sigma->0) =      -85.97199407


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




--------------------------------------- Iteration     13(   7)  ---------------------------------------


    POTLOK:  cpu time      0.0209: real time      0.0210
    SETDIJ:  cpu time      0.3595: real time      0.3596
     EDDAV:  cpu time      2.2188: real time      2.2191
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1961: real time      0.1961
    MIXING:  cpu time      0.0288: real time      0.0288
    --------------------------------------------
      LOOP:  cpu time      2.8252: real time      2.8256

 eigenvalue-minimisations  :  4312
 total energy-change (2. order) : 0.9785586E-04  (-0.1529125E-03)
 number of electron      64.0000001 magnetization 
 augmentation part       -3.6731210 magnetization 

 Broyden mixing:
  rms(total) = 0.61275E-02    rms(broyden)= 0.61274E-02
  rms(prec ) = 0.84224E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5692
  0.8907  2.2477

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        26.34258282
  Ewald energy   TEWEN  =     -1812.01918448
  -Hartree energ DENC   =      -123.57095449
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -144.45570858
  PAW double counting   =      6696.97256329    -6417.16074168
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        38.85604041
  atomic energy  EATOM  =      1649.06350649
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -85.97189622 eV

  energy without entropy =      -85.97189622  energy(sigma->0) =      -85.97189622


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




--------------------------------------- Iteration     13(   8)  ---------------------------------------


    POTLOK:  cpu time      0.0209: real time      0.0210
    SETDIJ:  cpu time      0.3601: real time      0.3608
     EDDAV:  cpu time      2.1598: real time      2.1601
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.2039: real time      0.2039
    MIXING:  cpu time      0.0291: real time      0.0291
    --------------------------------------------
      LOOP:  cpu time      2.7749: real time      2.7759

 eigenvalue-minimisations  :  4160
 total energy-change (2. order) :-0.1578131E-04  (-0.2644893E-04)
 number of electron      64.0000001 magnetization 
 augmentation part       -3.6731082 magnetization 

 Broyden mixing:
  rms(total) = 0.35873E-02    rms(broyden)= 0.35873E-02
  rms(prec ) = 0.41157E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5777
  2.4763  1.1284  1.1284

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        26.34258282
  Ewald energy   TEWEN  =     -1812.01918448
  -Hartree energ DENC   =      -123.56796931
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -144.45614117
  PAW double counting   =      6695.95624820    -6416.14398944
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        38.85303490
  atomic energy  EATOM  =      1649.06350649
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -85.97191200 eV

  energy without entropy =      -85.97191200  energy(sigma->0) =      -85.97191200


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




--------------------------------------- Iteration     13(   9)  ---------------------------------------


    POTLOK:  cpu time      0.0212: real time      0.0213
    SETDIJ:  cpu time      0.3595: real time      0.3595
     EDDAV:  cpu time      2.2517: real time      2.2520
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.2041: real time      0.2041
    MIXING:  cpu time      0.0294: real time      0.0294
    --------------------------------------------
      LOOP:  cpu time      2.8670: real time      2.8675

 eigenvalue-minimisations  :  4392
 total energy-change (2. order) :-0.3581516E-05  (-0.2018348E-05)
 number of electron      64.0000001 magnetization 
 augmentation part       -3.6730956 magnetization 

 Broyden mixing:
  rms(total) = 0.98743E-03    rms(broyden)= 0.98743E-03
  rms(prec ) = 0.12932E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6234
  2.4683  1.7172  1.1539  1.1539

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        26.34258282
  Ewald energy   TEWEN  =     -1812.01918448
  -Hartree energ DENC   =      -123.56744694
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -144.45634994
  PAW double counting   =      6695.50193140    -6415.68946196
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        38.85250702
  atomic energy  EATOM  =      1649.06350649
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -85.97191558 eV

  energy without entropy =      -85.97191558  energy(sigma->0) =      -85.97191558


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




--------------------------------------- Iteration     13(  10)  ---------------------------------------


    POTLOK:  cpu time      0.0208: real time      0.0209
    SETDIJ:  cpu time      0.3591: real time      0.3591
     EDDAV:  cpu time      1.9564: real time      1.9567
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      2.3373: real time      2.3377

 eigenvalue-minimisations  :  3616
 total energy-change (2. order) : 0.4713102E-06  (-0.3440797E-06)
 number of electron      64.0000001 magnetization 
 augmentation part       -3.6730956 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        26.34258282
  Ewald energy   TEWEN  =     -1812.01918448
  -Hartree energ DENC   =      -123.56752736
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -144.45634859
  PAW double counting   =      6695.49589800    -6415.68344763
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        38.85260564
  atomic energy  EATOM  =      1649.06350649
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -85.97191511 eV

  energy without entropy =      -85.97191511  energy(sigma->0) =      -85.97191511


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




 average (electrostatic) potential at core
  the test charge radii are     0.9892
  (the norm of the test charge is              1.0000)
       1 -83.5877       2 -83.4950       3 -83.4040       4 -83.5150       5 -83.4780
       6 -83.5810       7 -83.4967       8 -83.4108       9 -83.5381      10 -83.5030
      11 -83.5487      12 -83.4986      13 -83.4959      14 -83.4495      15 -83.4749
      16 -83.4558
 
 
 
 E-fermi :   5.8948     XC(G=0):  -9.3269     alpha+bet :-11.7304

 val. band max:        5.6857857544   @ k =   0.0000   0.0000   0.0000
 cond. band min:       6.1649426399   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      0.4791568855
 Fermi energy:         5.8948031063

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.2379      2.00000
      2      -4.1299      2.00000
      3      -3.9675      2.00000
      4      -3.9360      2.00000
      5      -3.8408      2.00000
      6      -2.4119      2.00000
      7      -2.2843      2.00000
      8      -2.1355      2.00000
      9      -2.1243      2.00000
     10      -2.0756      2.00000
     11      -1.9028      2.00000
     12      -1.2883      2.00000
     13      -1.2233      2.00000
     14      -1.2051      2.00000
     15      -1.1399      2.00000
     16       2.6916      2.00000
     17       2.7618      2.00000
     18       2.7854      2.00000
     19       2.8245      2.00000
     20       2.8541      2.00000
     21       2.8893      2.00000
     22       4.2013      2.00000
     23       4.3062      2.00000
     24       4.3469      2.00000
     25       4.4074      2.00000
     26       4.4624      2.00000
     27       4.5033      2.00000
     28       4.5674      2.00000
     29       4.6016      2.00000
     30       5.6258      2.00000
     31       5.6511      2.00000
     32       5.6858      2.00000
     33       6.1649      0.00000
     34       6.2277      0.00000
     35       6.2812      0.00000
     36       6.3743      0.00000
     37       6.4315      0.00000
     38       6.5065      0.00000
     39       7.0644      0.00000
     40       7.0743      0.00000
     41       7.1043      0.00000
     42       7.1474      0.00000
     43       8.0998      0.00000
     44       8.1296      0.00000
     45       8.1739      0.00000
     46       8.7030      0.00000
     47       8.8134      0.00000
     48       8.8881      0.00000

 k-point     2 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.0403      2.00000
      2      -4.6100      2.00000
      3      -3.9328      2.00000
      4      -3.8928      2.00000
      5      -3.8162      2.00000
      6      -3.1156      2.00000
      7      -2.9675      2.00000
      8      -2.7939      2.00000
      9      -1.4027      2.00000
     10      -1.2751      2.00000
     11      -1.1488      2.00000
     12      -1.0928      2.00000
     13      -0.9602      2.00000
     14      -0.8001      2.00000
     15      -0.2158      2.00000
     16       2.1620      2.00000
     17       2.2383      2.00000
     18       2.3052      2.00000
     19       2.9153      2.00000
     20       2.9540      2.00000
     21       2.9950      2.00000
     22       3.3015      2.00000
     23       3.3898      2.00000
     24       3.4429      2.00000
     25       3.9472      2.00000
     26       4.0525      2.00000
     27       4.1013      2.00000
     28       4.1917      2.00000
     29       4.5322      2.00000
     30       4.5814      2.00000
     31       5.3685      2.00000
     32       5.4030      2.00000
     33       6.4444      0.00000
     34       6.4960      0.00000
     35       6.5247      0.00000
     36       7.1166      0.00000
     37       7.4723      0.00000
     38       7.5640      0.00000
     39       7.6254      0.00000
     40       7.7339      0.00000
     41       7.8106      0.00000
     42       7.8380      0.00000
     43       8.0379      0.00000
     44       8.4930      0.00000
     45       8.5577      0.00000
     46       8.9778      0.00000
     47       9.0629      0.00000
     48       9.1122      0.00000

 k-point     3 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -6.0415      2.00000
      2      -4.5934      2.00000
      3      -4.0274      2.00000
      4      -3.8535      2.00000
      5      -3.7587      2.00000
      6      -3.1407      2.00000
      7      -2.9452      2.00000
      8      -2.8259      2.00000
      9      -1.3731      2.00000
     10      -1.2525      2.00000
     11      -1.1949      2.00000
     12      -1.0771      2.00000
     13      -0.9091      2.00000
     14      -0.8433      2.00000
     15      -0.2287      2.00000
     16       2.1611      2.00000
     17       2.2507      2.00000
     18       2.3127      2.00000
     19       2.8734      2.00000
     20       2.9946      2.00000
     21       3.0084      2.00000
     22       3.2334      2.00000
     23       3.3854      2.00000
     24       3.4881      2.00000
     25       3.9391      2.00000
     26       4.0028      2.00000
     27       4.1091      2.00000
     28       4.2243      2.00000
     29       4.5420      2.00000
     30       4.5974      2.00000
     31       5.3416      2.00000
     32       5.3802      2.00000
     33       6.3967      0.00000
     34       6.5237      0.00000
     35       6.6028      0.00000
     36       7.1147      0.00000
     37       7.4473      0.00000
     38       7.5393      0.00000
     39       7.6405      0.00000
     40       7.7289      0.00000
     41       7.8252      0.00000
     42       7.8370      0.00000
     43       8.0474      0.00000
     44       8.5435      0.00000
     45       8.6260      0.00000
     46       8.9862      0.00000
     47       9.0223      0.00000
     48       9.1021      0.00000

 k-point     4 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1      -6.0396      2.00000
      2      -4.5985      2.00000
      3      -3.9953      2.00000
      4      -3.8960      2.00000
      5      -3.7626      2.00000
      6      -3.0733      2.00000
      7      -2.9894      2.00000
      8      -2.8452      2.00000
      9      -1.4109      2.00000
     10      -1.2666      2.00000
     11      -1.1066      2.00000
     12      -1.0159      2.00000
     13      -0.9459      2.00000
     14      -0.8498      2.00000
     15      -0.2486      2.00000
     16       2.1398      2.00000
     17       2.2236      2.00000
     18       2.2877      2.00000
     19       2.9186      2.00000
     20       2.9594      2.00000
     21       3.0047      2.00000
     22       3.2464      2.00000
     23       3.3579      2.00000
     24       3.4617      2.00000
     25       4.0034      2.00000
     26       4.0403      2.00000
     27       4.1015      2.00000
     28       4.1942      2.00000
     29       4.5343      2.00000
     30       4.5753      2.00000
     31       5.3746      2.00000
     32       5.4049      2.00000
     33       6.4265      0.00000
     34       6.5240      0.00000
     35       6.6073      0.00000
     36       7.1308      0.00000
     37       7.4524      0.00000
     38       7.5296      0.00000
     39       7.6479      0.00000
     40       7.7122      0.00000
     41       7.7932      0.00000
     42       7.8916      0.00000
     43       8.0825      0.00000
     44       8.5300      0.00000
     45       8.5642      0.00000
     46       8.9943      0.00000
     47       9.0723      0.00000
     48       9.1119      0.00000

 k-point     5 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1      -6.0425      2.00000
      2      -4.5898      2.00000
      3      -3.9848      2.00000
      4      -3.8713      2.00000
      5      -3.7957      2.00000
      6      -3.0674      2.00000
      7      -2.9717      2.00000
      8      -2.8902      2.00000
      9      -1.3901      2.00000
     10      -1.2333      2.00000
     11      -1.1128      2.00000
     12      -1.0419      2.00000
     13      -0.9565      2.00000
     14      -0.8670      2.00000
     15      -0.2421      2.00000
     16       2.1805      2.00000
     17       2.2223      2.00000
     18       2.3037      2.00000
     19       2.8845      2.00000
     20       2.9580      2.00000
     21       3.0244      2.00000
     22       3.3072      2.00000
     23       3.3497      2.00000
     24       3.4486      2.00000
     25       3.9157      2.00000
     26       4.0095      2.00000
     27       4.1302      2.00000
     28       4.2285      2.00000
     29       4.5293      2.00000
     30       4.5924      2.00000
     31       5.3472      2.00000
     32       5.4037      2.00000
     33       6.4196      0.00000
     34       6.5086      0.00000
     35       6.5664      0.00000
     36       7.1398      0.00000
     37       7.4705      0.00000
     38       7.5504      0.00000
     39       7.6487      0.00000
     40       7.6996      0.00000
     41       7.8275      0.00000
     42       7.8677      0.00000
     43       8.0787      0.00000
     44       8.5513      0.00000
     45       8.5659      0.00000
     46       8.9538      0.00000
     47       9.0650      0.00000
     48       9.1172      0.00000

 k-point     6 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.5233      2.00000
      2      -5.3981      2.00000
      3      -3.7919      2.00000
      4      -3.7312      2.00000
      5      -3.6134      2.00000
      6      -3.5777      2.00000
      7      -3.4107      2.00000
      8      -3.1873      2.00000
      9      -1.0228      2.00000
     10      -0.8537      2.00000
     11      -0.7826      2.00000
     12      -0.7256      2.00000
     13      -0.5872      2.00000
     14      -0.3725      2.00000
     15       1.5894      2.00000
     16       1.7563      2.00000
     17       2.0077      2.00000
     18       2.0481      2.00000
     19       2.1385      2.00000
     20       2.1677      2.00000
     21       2.2649      2.00000
     22       2.4348      2.00000
     23       3.2712      2.00000
     24       3.3176      2.00000
     25       3.3981      2.00000
     26       3.5038      2.00000
     27       3.5768      2.00000
     28       3.6236      2.00000
     29       4.6858      2.00000
     30       4.7455      2.00000
     31       5.0359      2.00000
     32       5.0978      2.00000
     33       6.9537      0.00000
     34       6.9961      0.00000
     35       7.0288      0.00000
     36       7.1622      0.00000
     37       7.2469      0.00000
     38       7.2699      0.00000
     39       7.5087      0.00000
     40       7.5827      0.00000
     41       8.8441      0.00000
     42       8.9475      0.00000
     43       9.2380      0.00000
     44       9.3385      0.00000
     45       9.8367      0.00000
     46       9.9053      0.00000
     47       9.9858      0.00000
     48      10.0900      0.00000

 k-point     7 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.5576      2.00000
      2      -5.3550      2.00000
      3      -3.8571      2.00000
      4      -3.7081      2.00000
      5      -3.5809      2.00000
      6      -3.5196      2.00000
      7      -3.4105      2.00000
      8      -3.2646      2.00000
      9      -0.9150      2.00000
     10      -0.8609      2.00000
     11      -0.8270      2.00000
     12      -0.7441      2.00000
     13      -0.5208      2.00000
     14      -0.4549      2.00000
     15       1.5456      2.00000
     16       1.8208      2.00000
     17       1.9859      2.00000
     18       2.1098      2.00000
     19       2.1652      2.00000
     20       2.2243      2.00000
     21       2.2335      2.00000
     22       2.3115      2.00000
     23       3.1962      2.00000
     24       3.4120      2.00000
     25       3.4531      2.00000
     26       3.5231      2.00000
     27       3.5288      2.00000
     28       3.5543      2.00000
     29       4.7639      2.00000
     30       4.8426      2.00000
     31       4.9677      2.00000
     32       4.9861      2.00000
     33       6.8899      0.00000
     34       7.0154      0.00000
     35       7.0822      0.00000
     36       7.1778      0.00000
     37       7.2359      0.00000
     38       7.2873      0.00000
     39       7.4740      0.00000
     40       7.6492      0.00000
     41       8.9782      0.00000
     42       9.0523      0.00000
     43       9.1378      0.00000
     44       9.2004      0.00000
     45       9.8189      0.00000
     46       9.9252      0.00000
     47       9.9923      0.00000
     48      10.0597      0.00000

 k-point     8 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1      -5.5107      2.00000
      2      -5.4065      2.00000
      3      -3.8381      2.00000
      4      -3.7474      2.00000
      5      -3.5692      2.00000
      6      -3.4916      2.00000
      7      -3.4217      2.00000
      8      -3.2828      2.00000
      9      -1.0391      2.00000
     10      -0.8423      2.00000
     11      -0.7162      2.00000
     12      -0.6101      2.00000
     13      -0.5529      2.00000
     14      -0.4616      2.00000
     15       1.5658      2.00000
     16       1.6763      2.00000
     17       1.9897      2.00000
     18       2.0402      2.00000
     19       2.0800      2.00000
     20       2.1703      2.00000
     21       2.2930      2.00000
     22       2.3523      2.00000
     23       3.3156      2.00000
     24       3.3400      2.00000
     25       3.4101      2.00000
     26       3.5124      2.00000
     27       3.5417      2.00000
     28       3.6607      2.00000
     29       4.7135      2.00000
     30       4.7837      2.00000
     31       5.0213      2.00000
     32       5.0650      2.00000
     33       6.9587      0.00000
     34       6.9885      0.00000
     35       7.1166      0.00000
     36       7.1828      0.00000
     37       7.2372      0.00000
     38       7.3156      0.00000
     39       7.5573      0.00000
     40       7.6121      0.00000
     41       8.9082      0.00000
     42       8.9621      0.00000
     43       9.2340      0.00000
     44       9.2657      0.00000
     45       9.8227      0.00000
     46       9.9417      0.00000
     47       9.9461      0.00000
     48      10.0802      0.00000

 k-point     9 :       0.5000    0.5000    0.5000
  band No.  band energies     occupation 
      1      -5.5786      2.00000
      2      -5.3276      2.00000
      3      -3.8599      2.00000
      4      -3.6934      2.00000
      5      -3.5747      2.00000
      6      -3.4665      2.00000
      7      -3.4139      2.00000
      8      -3.3647      2.00000
      9      -0.9677      2.00000
     10      -0.8826      2.00000
     11      -0.6766      2.00000
     12      -0.6546      2.00000
     13      -0.5977      2.00000
     14      -0.4796      2.00000
     15       1.5327      2.00000
     16       1.8200      2.00000
     17       1.9869      2.00000
     18       2.0657      2.00000
     19       2.1554      2.00000
     20       2.1873      2.00000
     21       2.2387      2.00000
     22       2.3222      2.00000
     23       3.2731      2.00000
     24       3.3029      2.00000
     25       3.4376      2.00000
     26       3.4782      2.00000
     27       3.5748      2.00000
     28       3.6452      2.00000
     29       4.7151      2.00000
     30       4.8216      2.00000
     31       4.9465      2.00000
     32       5.0739      2.00000
     33       6.8361      0.00000
     34       7.0192      0.00000
     35       7.0841      0.00000
     36       7.1450      0.00000
     37       7.2533      0.00000
     38       7.3704      0.00000
     39       7.5221      0.00000
     40       7.6557      0.00000
     41       8.9470      0.00000
     42       9.0032      0.00000
     43       9.1556      0.00000
     44       9.2838      0.00000
     45       9.8768      0.00000
     46       9.9079      0.00000
     47      10.0086      0.00000
     48      10.0864      0.00000

 k-point    10 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.9733      2.00000
      2      -4.3616      2.00000
      3      -4.1260      2.00000
      4      -4.0476      2.00000
      5      -3.9828      2.00000
      6      -3.7756      2.00000
      7      -2.2927      2.00000
      8      -2.1468      2.00000
      9      -2.0091      2.00000
     10      -1.8540      2.00000
     11      -0.8499      2.00000
     12      -0.7235      2.00000
     13      -0.5887      2.00000
     14      -0.5547      2.00000
     15      -0.0736      2.00000
     16       2.1485      2.00000
     17       2.2141      2.00000
     18       2.2822      2.00000
     19       2.3503      2.00000
     20       2.9592      2.00000
     21       3.0056      2.00000
     22       3.0775      2.00000
     23       3.2148      2.00000
     24       3.2700      2.00000
     25       3.3434      2.00000
     26       4.1402      2.00000
     27       4.2804      2.00000
     28       4.3436      2.00000
     29       4.4268      2.00000
     30       4.6002      2.00000
     31       4.8600      2.00000
     32       4.9240      2.00000
     33       6.2234      0.00000
     34       7.0625      0.00000
     35       7.4062      0.00000
     36       7.4544      0.00000
     37       7.5363      0.00000
     38       7.6350      0.00000
     39       7.6878      0.00000
     40       7.8964      0.00000
     41       7.9167      0.00000
     42       7.9496      0.00000
     43       8.0329      0.00000
     44       9.0111      0.00000
     45       9.1010      0.00000
     46       9.2099      0.00000
     47       9.2788      0.00000
     48       9.3387      0.00000

 k-point    11 :       0.0000    0.2500    0.2500
  band No.  band energies     occupation 
      1      -5.9756      2.00000
      2      -4.2849      2.00000
      3      -4.1612      2.00000
      4      -4.0650      2.00000
      5      -4.0156      2.00000
      6      -3.7845      2.00000
      7      -2.1914      2.00000
      8      -2.0989      2.00000
      9      -2.0284      2.00000
     10      -1.9781      2.00000
     11      -0.7647      2.00000
     12      -0.7075      2.00000
     13      -0.6867      2.00000
     14      -0.5967      2.00000
     15      -0.0192      2.00000
     16       2.2214      2.00000
     17       2.2435      2.00000
     18       2.2663      2.00000
     19       2.2786      2.00000
     20       2.9915      2.00000
     21       3.0209      2.00000
     22       3.1444      2.00000
     23       3.1685      2.00000
     24       3.2151      2.00000
     25       3.3124      2.00000
     26       4.1699      2.00000
     27       4.2920      2.00000
     28       4.3348      2.00000
     29       4.4017      2.00000
     30       4.5521      2.00000
     31       4.8714      2.00000
     32       4.9153      2.00000
     33       6.2289      0.00000
     34       7.0832      0.00000
     35       7.4148      0.00000
     36       7.4534      0.00000
     37       7.5486      0.00000
     38       7.5815      0.00000
     39       7.7303      0.00000
     40       7.8760      0.00000
     41       7.9542      0.00000
     42       7.9962      0.00000
     43       8.0282      0.00000
     44       9.0724      0.00000
     45       9.1244      0.00000
     46       9.2239      0.00000
     47       9.2427      0.00000
     48       9.2653      0.00000

 k-point    12 :       0.2500    0.0000    0.2500
  band No.  band energies     occupation 
      1      -5.9746      2.00000
      2      -4.2797      2.00000
      3      -4.2056      2.00000
      4      -4.0425      2.00000
      5      -4.0006      2.00000
      6      -3.7814      2.00000
      7      -2.1786      2.00000
      8      -2.0795      2.00000
      9      -2.0424      2.00000
     10      -2.0067      2.00000
     11      -0.7755      2.00000
     12      -0.7180      2.00000
     13      -0.6563      2.00000
     14      -0.5757      2.00000
     15      -0.0394      2.00000
     16       2.2168      2.00000
     17       2.2349      2.00000
     18       2.2685      2.00000
     19       2.2779      2.00000
     20       2.9395      2.00000
     21       3.0303      2.00000
     22       3.1402      2.00000
     23       3.1744      2.00000
     24       3.2584      2.00000
     25       3.3265      2.00000
     26       4.1693      2.00000
     27       4.2832      2.00000
     28       4.3631      2.00000
     29       4.4586      2.00000
     30       4.4812      2.00000
     31       4.8656      2.00000
     32       4.8949      2.00000
     33       6.2339      0.00000
     34       7.0975      0.00000
     35       7.4286      0.00000
     36       7.4811      0.00000
     37       7.5205      0.00000
     38       7.6507      0.00000
     39       7.6944      0.00000
     40       7.8857      0.00000
     41       7.9138      0.00000
     42       7.9890      0.00000
     43       8.0164      0.00000
     44       9.0480      0.00000
     45       9.1484      0.00000
     46       9.1668      0.00000
     47       9.2474      0.00000
     48       9.2904      0.00000

 k-point    13 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.5239      2.00000
      2      -5.0387      2.00000
      3      -4.4841      2.00000
      4      -4.1557      2.00000
      5      -3.9072      2.00000
      6      -3.3960      2.00000
      7      -2.8852      2.00000
      8      -2.6927      2.00000
      9      -1.3788      2.00000
     10      -1.2396      2.00000
     11      -0.9172      2.00000
     12      -0.3687      2.00000
     13      -0.0054      2.00000
     14       0.6658      2.00000
     15       1.0526      2.00000
     16       1.5675      2.00000
     17       1.6262      2.00000
     18       1.7945      2.00000
     19       2.2121      2.00000
     20       2.3491      2.00000
     21       2.5280      2.00000
     22       2.6673      2.00000
     23       2.7553      2.00000
     24       2.9992      2.00000
     25       3.3192      2.00000
     26       3.4434      2.00000
     27       3.6627      2.00000
     28       3.7811      2.00000
     29       3.8879      2.00000
     30       4.3613      2.00000
     31       4.4121      2.00000
     32       4.9076      2.00000
     33       6.9247      0.00000
     34       7.3686      0.00000
     35       7.6840      0.00000
     36       7.8512      0.00000
     37       8.0086      0.00000
     38       8.2127      0.00000
     39       8.3445      0.00000
     40       8.5012      0.00000
     41       8.5875      0.00000
     42       9.0659      0.00000
     43       9.1152      0.00000
     44       9.2732      0.00000
     45       9.3243      0.00000
     46       9.4169      0.00000
     47       9.7656      0.00000
     48       9.9973      0.00000

 k-point    14 :       0.0000    0.5000    0.2500
  band No.  band energies     occupation 
      1      -5.5404      2.00000
      2      -5.0000      2.00000
      3      -4.4966      2.00000
      4      -4.1423      2.00000
      5      -3.9436      2.00000
      6      -3.3824      2.00000
      7      -2.8953      2.00000
      8      -2.6916      2.00000
      9      -1.3401      2.00000
     10      -1.2686      2.00000
     11      -0.9490      2.00000
     12      -0.2058      2.00000
     13      -0.1499      2.00000
     14       0.6965      2.00000
     15       1.0127      2.00000
     16       1.5958      2.00000
     17       1.6389      2.00000
     18       1.7699      2.00000
     19       2.2320      2.00000
     20       2.4031      2.00000
     21       2.5074      2.00000
     22       2.6989      2.00000
     23       2.7203      2.00000
     24       3.0293      2.00000
     25       3.3111      2.00000
     26       3.4264      2.00000
     27       3.6295      2.00000
     28       3.7546      2.00000
     29       3.8419      2.00000
     30       4.3679      2.00000
     31       4.4270      2.00000
     32       4.8964      2.00000
     33       6.9414      0.00000
     34       7.4088      0.00000
     35       7.6427      0.00000
     36       7.9184      0.00000
     37       8.0771      0.00000
     38       8.2228      0.00000
     39       8.3753      0.00000
     40       8.4548      0.00000
     41       8.5926      0.00000
     42       8.9373      0.00000
     43       9.1369      0.00000
     44       9.2285      0.00000
     45       9.3329      0.00000
     46       9.4825      0.00000
     47       9.8282      0.00000
     48       9.9483      0.00000

 k-point    15 :       0.2500    0.0000    0.5000
  band No.  band energies     occupation 
      1      -5.5268      2.00000
      2      -5.0210      2.00000
      3      -4.5129      2.00000
      4      -4.0820      2.00000
      5      -3.9864      2.00000
      6      -3.3830      2.00000
      7      -2.8400      2.00000
      8      -2.7529      2.00000
      9      -1.3323      2.00000
     10      -1.2762      2.00000
     11      -0.9202      2.00000
     12      -0.1888      2.00000
     13      -0.1349      2.00000
     14       0.7166      2.00000
     15       1.0025      2.00000
     16       1.5736      2.00000
     17       1.5971      2.00000
     18       1.7123      2.00000
     19       2.2998      2.00000
     20       2.3682      2.00000
     21       2.4575      2.00000
     22       2.6743      2.00000
     23       2.7359      2.00000
     24       3.0078      2.00000
     25       3.3489      2.00000
     26       3.4544      2.00000
     27       3.6962      2.00000
     28       3.7326      2.00000
     29       3.8255      2.00000
     30       4.3611      2.00000
     31       4.4418      2.00000
     32       4.8980      2.00000
     33       6.9522      0.00000
     34       7.4059      0.00000
     35       7.7010      0.00000
     36       7.9817      0.00000
     37       8.0036      0.00000
     38       8.2489      0.00000
     39       8.3952      0.00000
     40       8.4655      0.00000
     41       8.5787      0.00000
     42       9.0407      0.00000
     43       9.1237      0.00000
     44       9.2246      0.00000
     45       9.2950      0.00000
     46       9.4588      0.00000
     47       9.8084      0.00000
     48       9.8659      0.00000

 k-point    16 :       0.2500    0.2500   -0.2500
  band No.  band energies     occupation 
      1      -5.5197      2.00000
      2      -5.0456      2.00000
      3      -4.4706      2.00000
      4      -4.1155      2.00000
      5      -3.9881      2.00000
      6      -3.3726      2.00000
      7      -2.8220      2.00000
      8      -2.7656      2.00000
      9      -1.3578      2.00000
     10      -1.2307      2.00000
     11      -0.9605      2.00000
     12      -0.2321      2.00000
     13      -0.0565      2.00000
     14       0.6699      2.00000
     15       1.0260      2.00000
     16       1.5350      2.00000
     17       1.6195      2.00000
     18       1.7644      2.00000
     19       2.2434      2.00000
     20       2.3582      2.00000
     21       2.4683      2.00000
     22       2.6776      2.00000
     23       2.7401      2.00000
     24       2.9923      2.00000
     25       3.3416      2.00000
     26       3.4501      2.00000
     27       3.6972      2.00000
     28       3.7697      2.00000
     29       3.8338      2.00000
     30       4.3889      2.00000
     31       4.4110      2.00000
     32       4.9330      2.00000
     33       6.9541      0.00000
     34       7.4002      0.00000
     35       7.7485      0.00000
     36       7.8597      0.00000
     37       8.0136      0.00000
     38       8.2223      0.00000
     39       8.3620      0.00000
     40       8.4888      0.00000
     41       8.5945      0.00000
     42       9.0120      0.00000
     43       9.1059      0.00000
     44       9.2427      0.00000
     45       9.3478      0.00000
     46       9.4205      0.00000
     47       9.8110      0.00000
     48       9.9331      0.00000

 k-point    17 :       0.5000    0.2500    0.5000
  band No.  band energies     occupation 
      1      -5.5424      2.00000
      2      -4.9972      2.00000
      3      -4.4853      2.00000
      4      -4.1223      2.00000
      5      -3.9912      2.00000
      6      -3.3701      2.00000
      7      -2.8417      2.00000
      8      -2.7565      2.00000
      9      -1.3170      2.00000
     10      -1.2889      2.00000
     11      -0.9216      2.00000
     12      -0.2210      2.00000
     13      -0.1342      2.00000
     14       0.7037      2.00000
     15       1.0216      2.00000
     16       1.5942      2.00000
     17       1.6496      2.00000
     18       1.7410      2.00000
     19       2.2252      2.00000
     20       2.3361      2.00000
     21       2.5157      2.00000
     22       2.6733      2.00000
     23       2.7477      2.00000
     24       3.0049      2.00000
     25       3.3368      2.00000
     26       3.4194      2.00000
     27       3.7249      2.00000
     28       3.7676      2.00000
     29       3.8244      2.00000
     30       4.3244      2.00000
     31       4.4308      2.00000
     32       4.8916      2.00000
     33       6.9384      0.00000
     34       7.4117      0.00000
     35       7.6824      0.00000
     36       7.8860      0.00000
     37       8.0227      0.00000
     38       8.2176      0.00000
     39       8.4261      0.00000
     40       8.4700      0.00000
     41       8.6285      0.00000
     42       9.0107      0.00000
     43       9.1626      0.00000
     44       9.2514      0.00000
     45       9.3156      0.00000
     46       9.4494      0.00000
     47       9.8299      0.00000
     48       9.8870      0.00000

 k-point    18 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.5326      2.00000
      2      -5.0130      2.00000
      3      -4.5057      2.00000
      4      -4.1543      2.00000
      5      -3.9096      2.00000
      6      -3.3800      2.00000
      7      -2.8534      2.00000
      8      -2.7547      2.00000
      9      -1.3648      2.00000
     10      -1.2268      2.00000
     11      -0.8924      2.00000
     12      -0.3810      2.00000
     13      -0.0421      2.00000
     14       0.6944      2.00000
     15       1.0336      2.00000
     16       1.5859      2.00000
     17       1.6835      2.00000
     18       1.7269      2.00000
     19       2.2677      2.00000
     20       2.3763      2.00000
     21       2.4344      2.00000
     22       2.6497      2.00000
     23       2.7340      2.00000
     24       3.0354      2.00000
     25       3.3155      2.00000
     26       3.4650      2.00000
     27       3.6802      2.00000
     28       3.8099      2.00000
     29       3.8277      2.00000
     30       4.3318      2.00000
     31       4.4683      2.00000
     32       4.8782      2.00000
     33       6.9161      0.00000
     34       7.3627      0.00000
     35       7.6987      0.00000
     36       7.8660      0.00000
     37       8.0184      0.00000
     38       8.2149      0.00000
     39       8.3258      0.00000
     40       8.4480      0.00000
     41       8.6723      0.00000
     42       9.0095      0.00000
     43       9.2033      0.00000
     44       9.2712      0.00000
     45       9.3306      0.00000
     46       9.4307      0.00000
     47       9.7584      0.00000
     48       9.9806      0.00000

 k-point    19 :       0.2500   -0.2500   -0.2500
  band No.  band energies     occupation 
      1      -5.5311      2.00000
      2      -5.0309      2.00000
      3      -4.4676      2.00000
      4      -4.0815      2.00000
      5      -4.0262      2.00000
      6      -3.3765      2.00000
      7      -2.8250      2.00000
      8      -2.7494      2.00000
      9      -1.3441      2.00000
     10      -1.2617      2.00000
     11      -0.9571      2.00000
     12      -0.2149      2.00000
     13      -0.1483      2.00000
     14       0.6778      2.00000
     15       1.0569      2.00000
     16       1.5914      2.00000
     17       1.6492      2.00000
     18       1.7211      2.00000
     19       2.3125      2.00000
     20       2.3738      2.00000
     21       2.4731      2.00000
     22       2.6984      2.00000
     23       2.7185      2.00000
     24       2.9993      2.00000
     25       3.3415      2.00000
     26       3.4116      2.00000
     27       3.7326      2.00000
     28       3.7614      2.00000
     29       3.7949      2.00000
     30       4.3365      2.00000
     31       4.4121      2.00000
     32       4.9264      2.00000
     33       6.9130      0.00000
     34       7.3732      0.00000
     35       7.6707      0.00000
     36       7.9344      0.00000
     37       8.0225      0.00000
     38       8.2097      0.00000
     39       8.3868      0.00000
     40       8.4843      0.00000
     41       8.5257      0.00000
     42       9.0817      0.00000
     43       9.1532      0.00000
     44       9.2104      0.00000
     45       9.3118      0.00000
     46       9.4649      0.00000
     47       9.8389      0.00000
     48       9.9213      0.00000

 k-point    20 :       0.5000    0.5000    0.2500
  band No.  band energies     occupation 
      1      -5.5397      2.00000
      2      -4.9962      2.00000
      3      -4.5115      2.00000
      4      -4.1086      2.00000
      5      -3.9808      2.00000
      6      -3.3513      2.00000
      7      -2.8643      2.00000
      8      -2.7568      2.00000
      9      -1.3556      2.00000
     10      -1.2261      2.00000
     11      -0.9555      2.00000
     12      -0.2561      2.00000
     13      -0.0546      2.00000
     14       0.6715      2.00000
     15       1.0128      2.00000
     16       1.5701      2.00000
     17       1.6340      2.00000
     18       1.7536      2.00000
     19       2.2756      2.00000
     20       2.3532      2.00000
     21       2.4689      2.00000
     22       2.6891      2.00000
     23       2.7511      2.00000
     24       3.0141      2.00000
     25       3.2872      2.00000
     26       3.4640      2.00000
     27       3.6687      2.00000
     28       3.7813      2.00000
     29       3.8378      2.00000
     30       4.3225      2.00000
     31       4.4398      2.00000
     32       4.9416      2.00000
     33       6.9312      0.00000
     34       7.4283      0.00000
     35       7.6677      0.00000
     36       7.8939      0.00000
     37       8.0267      0.00000
     38       8.2279      0.00000
     39       8.3261      0.00000
     40       8.4881      0.00000
     41       8.6075      0.00000
     42       8.9673      0.00000
     43       9.1254      0.00000
     44       9.2435      0.00000
     45       9.3521      0.00000
     46       9.4438      0.00000
     47       9.7916      0.00000
     48       9.9643      0.00000

 k-point    21 :       0.0000    0.2500    0.5000
  band No.  band energies     occupation 
      1      -5.5287      2.00000
      2      -5.0262      2.00000
      3      -4.4784      2.00000
      4      -4.1446      2.00000
      5      -3.9421      2.00000
      6      -3.3925      2.00000
      7      -2.8895      2.00000
      8      -2.7053      2.00000
      9      -1.3147      2.00000
     10      -1.2664      2.00000
     11      -0.9385      2.00000
     12      -0.2109      2.00000
     13      -0.1423      2.00000
     14       0.7154      2.00000
     15       1.0195      2.00000
     16       1.5651      2.00000
     17       1.6543      2.00000
     18       1.7334      2.00000
     19       2.2657      2.00000
     20       2.3091      2.00000
     21       2.4784      2.00000
     22       2.6916      2.00000
     23       2.7211      2.00000
     24       2.9908      2.00000
     25       3.3684      2.00000
     26       3.4263      2.00000
     27       3.6500      2.00000
     28       3.7879      2.00000
     29       3.8892      2.00000
     30       4.3161      2.00000
     31       4.4406      2.00000
     32       4.9117      2.00000
     33       6.9428      0.00000
     34       7.4302      0.00000
     35       7.6801      0.00000
     36       7.9652      0.00000
     37       8.0320      0.00000
     38       8.2195      0.00000
     39       8.3226      0.00000
     40       8.4917      0.00000
     41       8.5867      0.00000
     42       8.9973      0.00000
     43       9.1369      0.00000
     44       9.2399      0.00000
     45       9.3165      0.00000
     46       9.5074      0.00000
     47       9.8040      0.00000
     48       9.9266      0.00000

 k-point    22 :      -0.2500    0.2500   -0.2500
  band No.  band energies     occupation 
      1      -5.5352      2.00000
      2      -5.0171      2.00000
      3      -4.4686      2.00000
      4      -4.1331      2.00000
      5      -3.9914      2.00000
      6      -3.3582      2.00000
      7      -2.8440      2.00000
      8      -2.7481      2.00000
      9      -1.3314      2.00000
     10      -1.2708      2.00000
     11      -0.9393      2.00000
     12      -0.2310      2.00000
     13      -0.1427      2.00000
     14       0.6902      2.00000
     15       1.0434      2.00000
     16       1.6000      2.00000
     17       1.6515      2.00000
     18       1.7152      2.00000
     19       2.2946      2.00000
     20       2.3733      2.00000
     21       2.4779      2.00000
     22       2.6716      2.00000
     23       2.7110      2.00000
     24       3.0399      2.00000
     25       3.3311      2.00000
     26       3.4472      2.00000
     27       3.6749      2.00000
     28       3.7638      2.00000
     29       3.8295      2.00000
     30       4.3328      2.00000
     31       4.4277      2.00000
     32       4.8797      2.00000
     33       6.9391      0.00000
     34       7.4183      0.00000
     35       7.6725      0.00000
     36       7.8896      0.00000
     37       8.0080      0.00000
     38       8.2400      0.00000
     39       8.3756      0.00000
     40       8.5015      0.00000
     41       8.5864      0.00000
     42       9.0325      0.00000
     43       9.1676      0.00000
     44       9.2414      0.00000
     45       9.2789      0.00000
     46       9.5007      0.00000
     47       9.8073      0.00000
     48       9.9567      0.00000

 k-point    23 :       0.2500    0.5000    0.5000
  band No.  band energies     occupation 
      1      -5.5463      2.00000
      2      -4.9866      2.00000
      3      -4.5040      2.00000
      4      -4.0718      2.00000
      5      -4.0234      2.00000
      6      -3.3752      2.00000
      7      -2.8372      2.00000
      8      -2.7698      2.00000
      9      -1.3192      2.00000
     10      -1.2566      2.00000
     11      -0.9394      2.00000
     12      -0.2206      2.00000
     13      -0.1540      2.00000
     14       0.7314      2.00000
     15       1.0028      2.00000
     16       1.5869      2.00000
     17       1.6502      2.00000
     18       1.7438      2.00000
     19       2.2952      2.00000
     20       2.3690      2.00000
     21       2.4434      2.00000
     22       2.6832      2.00000
     23       2.7264      2.00000
     24       2.9979      2.00000
     25       3.2958      2.00000
     26       3.4582      2.00000
     27       3.7379      2.00000
     28       3.7585      2.00000
     29       3.7885      2.00000
     30       4.3537      2.00000
     31       4.4480      2.00000
     32       4.8900      2.00000
     33       6.9147      0.00000
     34       7.3607      0.00000
     35       7.6999      0.00000
     36       7.9373      0.00000
     37       8.0196      0.00000
     38       8.2345      0.00000
     39       8.4309      0.00000
     40       8.4653      0.00000
     41       8.5675      0.00000
     42       9.0925      0.00000
     43       9.1425      0.00000
     44       9.2441      0.00000
     45       9.2789      0.00000
     46       9.4438      0.00000
     47       9.8436      0.00000
     48       9.8857      0.00000

 k-point    24 :       0.5000    0.0000    0.2500
  band No.  band energies     occupation 
      1      -5.5301      2.00000
      2      -5.0192      2.00000
      3      -4.5153      2.00000
      4      -4.0770      2.00000
      5      -3.9832      2.00000
      6      -3.3837      2.00000
      7      -2.8399      2.00000
      8      -2.7410      2.00000
      9      -1.3149      2.00000
     10      -1.2756      2.00000
     11      -0.9854      2.00000
     12      -0.2088      2.00000
     13      -0.1303      2.00000
     14       0.7001      2.00000
     15       1.0215      2.00000
     16       1.5728      2.00000
     17       1.6309      2.00000
     18       1.7651      2.00000
     19       2.2904      2.00000
     20       2.3644      2.00000
     21       2.4986      2.00000
     22       2.7008      2.00000
     23       2.7048      2.00000
     24       3.0156      2.00000
     25       3.2678      2.00000
     26       3.4844      2.00000
     27       3.6929      2.00000
     28       3.7731      2.00000
     29       3.8397      2.00000
     30       4.3249      2.00000
     31       4.4089      2.00000
     32       4.9103      2.00000
     33       6.9419      0.00000
     34       7.4270      0.00000
     35       7.6723      0.00000
     36       7.9221      0.00000
     37       7.9752      0.00000
     38       8.2095      0.00000
     39       8.3836      0.00000
     40       8.4595      0.00000
     41       8.5703      0.00000
     42       9.0088      0.00000
     43       9.1095      0.00000
     44       9.2162      0.00000
     45       9.3091      0.00000
     46       9.5009      0.00000
     47       9.8587      0.00000
     48       9.9278      0.00000

 k-point    25 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7207      2.00000
      2      -4.7614      2.00000
      3      -4.6776      2.00000
      4      -3.8201      2.00000
      5      -3.6317      2.00000
      6      -3.4143      2.00000
      7      -3.2912      2.00000
      8      -2.5611      2.00000
      9      -1.5508      2.00000
     10      -1.1541      2.00000
     11      -1.0864      2.00000
     12      -0.5168      2.00000
     13      -0.1455      2.00000
     14       0.3688      2.00000
     15       0.4385      2.00000
     16       1.4086      2.00000
     17       2.1743      2.00000
     18       2.2010      2.00000
     19       2.2778      2.00000
     20       2.4121      2.00000
     21       2.8158      2.00000
     22       2.9397      2.00000
     23       3.0214      2.00000
     24       3.1950      2.00000
     25       3.4719      2.00000
     26       3.5217      2.00000
     27       3.8130      2.00000
     28       3.8370      2.00000
     29       3.9437      2.00000
     30       4.0905      2.00000
     31       4.2411      2.00000
     32       5.3401      2.00000
     33       6.7563      0.00000
     34       7.3640      0.00000
     35       7.6158      0.00000
     36       7.7276      0.00000
     37       7.8331      0.00000
     38       8.1916      0.00000
     39       8.2779      0.00000
     40       8.4815      0.00000
     41       8.5443      0.00000
     42       8.6017      0.00000
     43       8.7322      0.00000
     44       8.7875      0.00000
     45       8.8896      0.00000
     46       8.9609      0.00000
     47       9.1844      0.00000
     48       9.2341      0.00000

 k-point    26 :       0.0000   -0.2500    0.2500
  band No.  band energies     occupation 
      1      -5.7166      2.00000
      2      -4.8227      2.00000
      3      -4.6084      2.00000
      4      -3.8283      2.00000
      5      -3.6070      2.00000
      6      -3.4477      2.00000
      7      -3.3103      2.00000
      8      -2.5461      2.00000
      9      -1.5868      2.00000
     10      -1.1237      2.00000
     11      -1.0688      2.00000
     12      -0.3363      2.00000
     13      -0.2945      2.00000
     14       0.3619      2.00000
     15       0.4433      2.00000
     16       1.3867      2.00000
     17       2.0778      2.00000
     18       2.2511      2.00000
     19       2.3153      2.00000
     20       2.3996      2.00000
     21       2.7599      2.00000
     22       2.9395      2.00000
     23       3.0081      2.00000
     24       3.2060      2.00000
     25       3.4785      2.00000
     26       3.5370      2.00000
     27       3.7849      2.00000
     28       3.8749      2.00000
     29       4.0165      2.00000
     30       4.0855      2.00000
     31       4.1567      2.00000
     32       5.3648      2.00000
     33       6.8183      0.00000
     34       7.4721      0.00000
     35       7.5436      0.00000
     36       7.7642      0.00000
     37       7.8370      0.00000
     38       8.1409      0.00000
     39       8.3176      0.00000
     40       8.4996      0.00000
     41       8.5816      0.00000
     42       8.6260      0.00000
     43       8.6703      0.00000
     44       8.7419      0.00000
     45       8.9078      0.00000
     46       8.9834      0.00000
     47       9.2017      0.00000
     48       9.2514      0.00000

 k-point    27 :       0.2500    0.0000   -0.2500
  band No.  band energies     occupation 
      1      -5.7144      2.00000
      2      -4.8111      2.00000
      3      -4.6420      2.00000
      4      -3.7321      2.00000
      5      -3.6798      2.00000
      6      -3.4403      2.00000
      7      -3.3286      2.00000
      8      -2.5240      2.00000
      9      -1.5862      2.00000
     10      -1.1428      2.00000
     11      -1.0833      2.00000
     12      -0.3449      2.00000
     13      -0.2780      2.00000
     14       0.3884      2.00000
     15       0.4286      2.00000
     16       1.3904      2.00000
     17       2.0933      2.00000
     18       2.1712      2.00000
     19       2.3379      2.00000
     20       2.4268      2.00000
     21       2.8347      2.00000
     22       2.8902      2.00000
     23       2.9797      2.00000
     24       3.1962      2.00000
     25       3.4794      2.00000
     26       3.5489      2.00000
     27       3.7939      2.00000
     28       3.8568      2.00000
     29       3.9807      2.00000
     30       4.1240      2.00000
     31       4.1941      2.00000
     32       5.3639      2.00000
     33       6.8113      0.00000
     34       7.4684      0.00000
     35       7.5080      0.00000
     36       7.7295      0.00000
     37       7.8796      0.00000
     38       8.1968      0.00000
     39       8.2147      0.00000
     40       8.5451      0.00000
     41       8.5906      0.00000
     42       8.6236      0.00000
     43       8.7070      0.00000
     44       8.7390      0.00000
     45       8.8511      0.00000
     46       8.9532      0.00000
     47       9.1956      0.00000
     48       9.2557      0.00000

 k-point    28 :       0.2500    0.2500    0.5000
  band No.  band energies     occupation 
      1      -5.7218      2.00000
      2      -4.7472      2.00000
      3      -4.6783      2.00000
      4      -3.8084      2.00000
      5      -3.6578      2.00000
      6      -3.4040      2.00000
      7      -3.3429      2.00000
      8      -2.5108      2.00000
      9      -1.6144      2.00000
     10      -1.1334      2.00000
     11      -1.0716      2.00000
     12      -0.3764      2.00000
     13      -0.1848      2.00000
     14       0.3555      2.00000
     15       0.4136      2.00000
     16       1.3984      2.00000
     17       2.1329      2.00000
     18       2.2085      2.00000
     19       2.2843      2.00000
     20       2.3718      2.00000
     21       2.7963      2.00000
     22       2.9084      2.00000
     23       2.9815      2.00000
     24       3.2011      2.00000
     25       3.5065      2.00000
     26       3.5505      2.00000
     27       3.7707      2.00000
     28       3.8619      2.00000
     29       3.9845      2.00000
     30       4.0801      2.00000
     31       4.2174      2.00000
     32       5.3910      2.00000
     33       6.7982      0.00000
     34       7.4140      0.00000
     35       7.5817      0.00000
     36       7.7956      0.00000
     37       7.8640      0.00000
     38       8.1839      0.00000
     39       8.2831      0.00000
     40       8.5169      0.00000
     41       8.5738      0.00000
     42       8.6145      0.00000
     43       8.6873      0.00000
     44       8.7935      0.00000
     45       8.8538      0.00000
     46       8.9656      0.00000
     47       9.1832      0.00000
     48       9.2382      0.00000

 k-point    29 :      -0.2500    0.5000   -0.2500
  band No.  band energies     occupation 
      1      -5.7253      2.00000
      2      -4.7639      2.00000
      3      -4.6517      2.00000
      4      -3.8293      2.00000
      5      -3.6525      2.00000
      6      -3.3739      2.00000
      7      -3.3292      2.00000
      8      -2.5759      2.00000
      9      -1.5475      2.00000
     10      -1.1492      2.00000
     11      -1.0851      2.00000
     12      -0.3571      2.00000
     13      -0.2667      2.00000
     14       0.3694      2.00000
     15       0.4197      2.00000
     16       1.4126      2.00000
     17       2.1381      2.00000
     18       2.2456      2.00000
     19       2.3017      2.00000
     20       2.3804      2.00000
     21       2.7921      2.00000
     22       2.9455      2.00000
     23       3.0162      2.00000
     24       3.1973      2.00000
     25       3.4316      2.00000
     26       3.5381      2.00000
     27       3.8006      2.00000
     28       3.8687      2.00000
     29       3.9783      2.00000
     30       4.1025      2.00000
     31       4.1695      2.00000
     32       5.3421      2.00000
     33       6.8067      0.00000
     34       7.4561      0.00000
     35       7.5669      0.00000
     36       7.7605      0.00000
     37       7.8025      0.00000
     38       8.1276      0.00000
     39       8.2671      0.00000
     40       8.4950      0.00000
     41       8.6010      0.00000
     42       8.6271      0.00000
     43       8.6778      0.00000
     44       8.8035      0.00000
     45       8.8434      0.00000
     46       9.0264      0.00000
     47       9.2195      0.00000
     48       9.2741      0.00000

 k-point    30 :       0.5000   -0.2500   -0.2500
  band No.  band energies     occupation 
      1      -5.7212      2.00000
      2      -4.8142      2.00000
      3      -4.6082      2.00000
      4      -3.7873      2.00000
      5      -3.6850      2.00000
      6      -3.3981      2.00000
      7      -3.3167      2.00000
      8      -2.5601      2.00000
      9      -1.5613      2.00000
     10      -1.1614      2.00000
     11      -1.0727      2.00000
     12      -0.3590      2.00000
     13      -0.2703      2.00000
     14       0.3460      2.00000
     15       0.4592      2.00000
     16       1.3979      2.00000
     17       2.0997      2.00000
     18       2.2130      2.00000
     19       2.3360      2.00000
     20       2.4235      2.00000
     21       2.8491      2.00000
     22       2.8959      2.00000
     23       2.9989      2.00000
     24       3.2030      2.00000
     25       3.4797      2.00000
     26       3.5326      2.00000
     27       3.7981      2.00000
     28       3.8308      2.00000
     29       3.9419      2.00000
     30       4.0569      2.00000
     31       4.2656      2.00000
     32       5.3584      2.00000
     33       6.7685      0.00000
     34       7.4497      0.00000
     35       7.5307      0.00000
     36       7.6758      0.00000
     37       7.9120      0.00000
     38       8.1614      0.00000
     39       8.2765      0.00000
     40       8.5364      0.00000
     41       8.6159      0.00000
     42       8.6482      0.00000
     43       8.6946      0.00000
     44       8.7577      0.00000
     45       8.8198      0.00000
     46       8.9663      0.00000
     47       9.2018      0.00000
     48       9.2272      0.00000

 k-point    31 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.2149      2.00000
      2      -5.1835      2.00000
      3      -4.4219      2.00000
      4      -4.2419      2.00000
      5      -4.1444      2.00000
      6      -4.0311      2.00000
      7      -2.1654      2.00000
      8      -2.1128      2.00000
      9      -1.8565      2.00000
     10      -1.8248      2.00000
     11      -0.0716      2.00000
     12       0.0681      2.00000
     13       0.3074      2.00000
     14       0.3341      2.00000
     15       1.7612      2.00000
     16       1.7806      2.00000
     17       1.8045      2.00000
     18       1.8405      2.00000
     19       1.8824      2.00000
     20       1.9497      2.00000
     21       1.9556      2.00000
     22       2.0467      2.00000
     23       2.1210      2.00000
     24       2.1700      2.00000
     25       3.7214      2.00000
     26       3.7312      2.00000
     27       3.7648      2.00000
     28       3.8170      2.00000
     29       4.2258      2.00000
     30       4.3303      2.00000
     31       4.4279      2.00000
     32       4.4950      2.00000
     33       6.7105      0.00000
     34       6.7460      0.00000
     35       7.9092      0.00000
     36       7.9546      0.00000
     37       8.0190      0.00000
     38       8.0694      0.00000
     39       8.6715      0.00000
     40       8.7090      0.00000
     41       9.6729      0.00000
     42       9.7045      0.00000
     43       9.8821      0.00000
     44       9.9029      0.00000
     45      10.1606      0.00000
     46      10.2826      0.00000
     47      10.3791      0.00000
     48      10.4406      0.00000

 k-point    32 :       0.0000    0.5000    0.5000
  band No.  band energies     occupation 
      1      -5.3071      2.00000
      2      -5.0791      2.00000
      3      -4.3661      2.00000
      4      -4.2141      2.00000
      5      -4.1785      2.00000
      6      -4.1096      2.00000
      7      -2.1092      2.00000
      8      -2.0265      2.00000
      9      -1.9403      2.00000
     10      -1.8895      2.00000
     11       0.1151      2.00000
     12       0.1433      2.00000
     13       0.1752      2.00000
     14       0.1886      2.00000
     15       1.7683      2.00000
     16       1.8142      2.00000
     17       1.8221      2.00000
     18       1.8443      2.00000
     19       1.8627      2.00000
     20       1.9687      2.00000
     21       2.0002      2.00000
     22       2.0157      2.00000
     23       2.1463      2.00000
     24       2.1795      2.00000
     25       3.6030      2.00000
     26       3.6742      2.00000
     27       3.7975      2.00000
     28       3.9058      2.00000
     29       4.2089      2.00000
     30       4.3348      2.00000
     31       4.3756      2.00000
     32       4.4972      2.00000
     33       6.6717      0.00000
     34       6.7745      0.00000
     35       7.8535      0.00000
     36       7.9799      0.00000
     37       8.0433      0.00000
     38       8.1247      0.00000
     39       8.7009      0.00000
     40       8.7642      0.00000
     41       9.7523      0.00000
     42       9.7709      0.00000
     43       9.8170      0.00000
     44       9.9172      0.00000
     45      10.2215      0.00000
     46      10.2859      0.00000
     47      10.3159      0.00000
     48      10.3914      0.00000

 k-point    33 :       0.5000    0.0000    0.5000
  band No.  band energies     occupation 
      1      -5.2825      2.00000
      2      -5.1061      2.00000
      3      -4.3998      2.00000
      4      -4.2320      2.00000
      5      -4.1273      2.00000
      6      -4.1048      2.00000
      7      -2.0892      2.00000
      8      -2.0041      2.00000
      9      -1.9548      2.00000
     10      -1.9234      2.00000
     11       0.0961      2.00000
     12       0.1400      2.00000
     13       0.2018      2.00000
     14       0.2139      2.00000
     15       1.6983      2.00000
     16       1.7330      2.00000
     17       1.8182      2.00000
     18       1.8555      2.00000
     19       1.9096      2.00000
     20       1.9696      2.00000
     21       1.9932      2.00000
     22       2.0383      2.00000
     23       2.1702      2.00000
     24       2.1965      2.00000
     25       3.6525      2.00000
     26       3.7068      2.00000
     27       3.8080      2.00000
     28       3.8413      2.00000
     29       4.2436      2.00000
     30       4.2972      2.00000
     31       4.3991      2.00000
     32       4.4426      2.00000
     33       6.7127      0.00000
     34       6.7541      0.00000
     35       7.9428      0.00000
     36       7.9826      0.00000
     37       8.0138      0.00000
     38       8.1038      0.00000
     39       8.6863      0.00000
     40       8.7739      0.00000
     41       9.7451      0.00000
     42       9.7831      0.00000
     43       9.8258      0.00000
     44       9.8738      0.00000
     45      10.2078      0.00000
     46      10.2952      0.00000
     47      10.3647      0.00000
     48      10.4015      0.00000

 k-point    34 :      -0.2500    0.5000    0.2500
  band No.  band energies     occupation 
      1      -5.1405      2.00000
      2      -5.0018      2.00000
      3      -4.8219      2.00000
      4      -4.7639      2.00000
      5      -3.3531      2.00000
      6      -3.2773      2.00000
      7      -3.0456      2.00000
      8      -2.9676      2.00000
      9      -1.0938      2.00000
     10      -0.9945      2.00000
     11      -0.8140      2.00000
     12      -0.7746      2.00000
     13       1.1194      2.00000
     14       1.1757      2.00000
     15       1.4084      2.00000
     16       1.4292      2.00000
     17       1.4554      2.00000
     18       1.5313      2.00000
     19       1.5534      2.00000
     20       1.6075      2.00000
     21       2.7863      2.00000
     22       2.8672      2.00000
     23       2.9450      2.00000
     24       3.0213      2.00000
     25       3.0438      2.00000
     26       3.0869      2.00000
     27       3.1780      2.00000
     28       3.2483      2.00000
     29       4.0706      2.00000
     30       4.1992      2.00000
     31       4.3246      2.00000
     32       4.4074      2.00000
     33       7.8299      0.00000
     34       7.9296      0.00000
     35       8.0460      0.00000
     36       8.0647      0.00000
     37       8.3050      0.00000
     38       8.3380      0.00000
     39       8.5686      0.00000
     40       8.6698      0.00000
     41       9.2735      0.00000
     42       9.3319      0.00000
     43       9.3776      0.00000
     44       9.4525      0.00000
     45       9.7235      0.00000
     46       9.7423      0.00000
     47       9.8264      0.00000
     48       9.9194      0.00000

 k-point    35 :       0.2500   -0.2500    0.5000
  band No.  band energies     occupation 
      1      -5.1673      2.00000
      2      -4.9415      2.00000
      3      -4.8483      2.00000
      4      -4.7709      2.00000
      5      -3.3416      2.00000
      6      -3.2272      2.00000
      7      -3.1267      2.00000
      8      -2.9608      2.00000
      9      -1.0062      2.00000
     10      -0.9865      2.00000
     11      -0.8652      2.00000
     12      -0.8132      2.00000
     13       1.1270      2.00000
     14       1.2152      2.00000
     15       1.3433      2.00000
     16       1.4519      2.00000
     17       1.4725      2.00000
     18       1.5223      2.00000
     19       1.5441      2.00000
     20       1.6219      2.00000
     21       2.8222      2.00000
     22       2.8706      2.00000
     23       2.9153      2.00000
     24       2.9707      2.00000
     25       3.0574      2.00000
     26       3.1121      2.00000
     27       3.1971      2.00000
     28       3.2268      2.00000
     29       4.1322      2.00000
     30       4.2334      2.00000
     31       4.2693      2.00000
     32       4.3238      2.00000
     33       7.8930      0.00000
     34       7.9602      0.00000
     35       8.0141      0.00000
     36       8.1262      0.00000
     37       8.3130      0.00000
     38       8.3997      0.00000
     39       8.4877      0.00000
     40       8.6261      0.00000
     41       9.2577      0.00000
     42       9.3117      0.00000
     43       9.4346      0.00000
     44       9.4700      0.00000
     45       9.7013      0.00000
     46       9.7267      0.00000
     47       9.8657      0.00000
     48       9.8806      0.00000

 k-point    36 :       0.5000    0.2500   -0.2500
  band No.  band energies     occupation 
      1      -5.1374      2.00000
      2      -4.9751      2.00000
      3      -4.8546      2.00000
      4      -4.7692      2.00000
      5      -3.3712      2.00000
      6      -3.1923      2.00000
      7      -3.1027      2.00000
      8      -2.9682      2.00000
      9      -1.0819      2.00000
     10      -1.0241      2.00000
     11      -0.8379      2.00000
     12      -0.7283      2.00000
     13       1.1066      2.00000
     14       1.2744      2.00000
     15       1.3094      2.00000
     16       1.3826      2.00000
     17       1.4652      2.00000
     18       1.5148      2.00000
     19       1.5834      2.00000
     20       1.6283      2.00000
     21       2.7741      2.00000
     22       2.8379      2.00000
     23       2.9309      2.00000
     24       2.9996      2.00000
     25       3.0701      2.00000
     26       3.1445      2.00000
     27       3.1908      2.00000
     28       3.2672      2.00000
     29       4.0707      2.00000
     30       4.2011      2.00000
     31       4.2854      2.00000
     32       4.4063      2.00000
     33       7.8275      0.00000
     34       7.9254      0.00000
     35       8.0430      0.00000
     36       8.1419      0.00000
     37       8.3030      0.00000
     38       8.4342      0.00000
     39       8.4973      0.00000
     40       8.6086      0.00000
     41       9.2444      0.00000
     42       9.3114      0.00000
     43       9.3827      0.00000
     44       9.5005      0.00000
     45       9.6770      0.00000
     46       9.7743      0.00000
     47       9.8446      0.00000
     48       9.9063      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
 
 pseudopotential strength for first ion, spin component:            1
 18.451  25.742  -0.002  -0.001  -0.000  -0.004  -0.001  -0.000
 25.742  35.920  -0.003  -0.001  -0.000  -0.006  -0.002  -0.000
 -0.002  -0.003   4.183   0.000  -0.000   7.795   0.001  -0.000
 -0.001  -0.001   0.000   4.183  -0.001   0.001   7.795  -0.001
 -0.000  -0.000  -0.000  -0.001   4.183  -0.000  -0.001   7.795
 -0.004  -0.006   7.795   0.001  -0.000  14.536   0.001  -0.000
 -0.001  -0.002   0.001   7.795  -0.001   0.001  14.537  -0.002
 -0.000  -0.000  -0.000  -0.001   7.795  -0.000  -0.002  14.537
 total augmentation occupancy for first ion, spin component:            1
  5.561  -2.081  -0.301   0.001   0.152   0.101  -0.000  -0.051
 -2.081   0.895   0.142  -0.013  -0.078  -0.047   0.002   0.024
 -0.301   0.142   2.941   0.116  -0.033  -0.663  -0.033   0.009
  0.001  -0.013   0.116   2.942  -0.260  -0.033  -0.660   0.076
  0.152  -0.078  -0.033  -0.260   2.846   0.009   0.076  -0.628
  0.101  -0.047  -0.663  -0.033   0.009   0.158   0.009  -0.003
 -0.000   0.002  -0.033  -0.660   0.076   0.009   0.157  -0.022
 -0.051   0.024   0.009   0.076  -0.628  -0.003  -0.022   0.147


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


    CHARGE:  cpu time      0.2791: real time      0.2792
    FORLOC:  cpu time      0.0048: real time      0.0048
    FORNL :  cpu time      0.9448: real time      0.9449
    STRESS:  cpu time      2.0381: real time      2.0384
    FORCOR:  cpu time      0.0235: real time      0.0235
    FORHAR:  cpu time      0.0040: real time      0.0040
    MIXING:  cpu time      0.0390: real time      0.0390
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    26.34258    26.34258    26.34258
  Ewald    -604.78350  -605.89078  -601.35044     4.12886    -2.16352    -2.40351
  Hartree    40.79384    40.98510    41.78823     0.20963    -0.46093    -0.80239
  E(xc)    -202.08187  -202.05700  -202.10004    -0.04555     0.01559     0.01429
  Local    -237.11261  -236.27935  -241.49906    -3.96492     2.45109     3.14373
  n-local   620.82211   620.38337   621.28602     1.03191    -0.38237    -0.31813
  augment   -93.33062   -93.30229   -93.36133    -0.04724     0.01512     0.01966
  Kinetic   450.63879   450.73895   450.59056    -0.49498     0.18306     0.13571
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       1.28872     0.92058     1.69652     0.81772    -0.34196    -0.21063
  in kB       6.31152     4.50852     8.30869     4.00477    -1.67475    -1.03158
  external pressure =        6.38 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      3.97 kB
  total pressure  =     10.34 kB
  Total+kin.    13.541       7.088      10.399       4.813      -1.896      -0.272

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      550.00
  volume of cell :      327.14
      direct lattice vectors                 reciprocal lattice vectors
     0.000000000  5.468925913  5.468925913    -0.091425631  0.091425631  0.091425631
     5.468925913  0.000000000  5.468925913     0.091425631 -0.091425631  0.091425631
     5.468925913  5.468925913  0.000000000     0.091425631  0.091425631 -0.091425631

  length of vectors
     7.734229197  7.734229197  7.734229197     0.158353837  0.158353837  0.158353837


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.240E+01 -.101E+02 -.553E+00   -.181E+01 0.922E+01 0.477E+00   -.111E+01 0.250E+01 0.406E+00   0.116E-03 -.474E-04 -.909E-04
   -.108E+01 0.165E+01 0.116E+02   0.713E+00 -.163E+01 -.106E+02   0.419E+00 -.162E+00 -.255E+01   0.222E-03 0.174E-03 0.181E-03
   -.283E+01 -.135E+01 0.253E+00   0.214E+01 0.942E+00 -.249E+00   0.111E+01 0.931E+00 -.659E+00   0.304E-03 0.383E-03 -.446E-04
   -.252E+00 0.133E+01 -.273E+01   0.562E+00 -.117E+01 0.278E+01   -.140E+01 -.632E+00 0.208E+00   -.459E-04 0.147E-04 -.398E-03
   0.976E+01 0.786E+00 0.257E+01   -.903E+01 -.632E+00 -.246E+01   -.130E+01 -.315E+00 -.106E+01   0.204E-03 -.250E-04 0.445E-03
   -.183E+01 -.104E+01 -.289E+01   0.143E+01 0.120E+01 0.253E+01   0.718E+00 -.205E+00 0.878E+00   -.207E-03 -.197E-03 0.120E-04
   -.940E+01 -.186E+01 -.664E+01   0.860E+01 0.162E+01 0.620E+01   0.266E+01 0.579E+00 0.116E+01   -.356E-03 -.299E-03 0.456E-04
   0.213E+01 0.971E+01 0.104E+01   -.166E+01 -.883E+01 -.104E+01   -.372E+00 -.241E+01 0.153E+00   0.144E-03 0.731E-04 0.581E-04
   0.441E+01 -.599E+00 0.418E+01   -.371E+01 0.358E+00 -.376E+01   -.868E+00 0.333E+00 -.280E+00   0.205E-03 0.703E-04 0.431E-04
   -.839E+01 -.232E+01 0.245E+01   0.770E+01 0.234E+01 -.224E+01   0.248E+01 0.245E+00 -.435E+00   -.197E-04 -.206E-03 -.108E-03
   -.322E+01 0.298E+01 -.743E+01   0.279E+01 -.240E+01 0.669E+01   0.157E+00 -.198E+01 0.140E+01   -.722E-04 0.118E-03 -.279E-03
   -.428E+01 -.611E+00 0.217E+01   0.369E+01 0.542E+00 -.213E+01   0.121E+01 0.712E+00 -.621E-01   0.987E-04 0.217E-03 0.307E-04
   0.351E+01 -.953E+01 -.270E+01   -.346E+01 0.846E+01 0.250E+01   -.105E+01 0.204E+01 0.132E+00   -.151E-03 -.356E-03 -.503E-04
   0.114E+02 0.439E+01 0.428E+01   -.103E+02 -.400E+01 -.379E+01   -.246E+01 -.103E+01 -.378E+00   0.204E-03 -.520E-04 0.155E-03
   0.515E+01 0.775E+01 -.351E+01   -.453E+01 -.670E+01 0.331E+01   -.162E+01 -.194E+01 0.917E+00   -.262E-03 0.239E-03 0.180E-03
   -.753E+01 -.125E+01 -.208E+01   0.688E+01 0.662E+00 0.178E+01   0.148E+01 0.135E+01 0.144E+00   -.266E-03 -.135E-03 0.490E-05
 -----------------------------------------------------------------------------------------------
   -.623E-01 -.263E-01 0.202E-01   0.444E-14 0.311E-14 0.178E-14   0.622E-01 0.263E-01 -.204E-01   0.117E-03 -.296E-04 0.185E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.51307     10.79554      5.46168        -0.517294      1.670598      0.330119
      5.47399      8.16486      2.80033         0.048936     -0.136401     -1.545389
      8.25351      5.46919      2.83351         0.419822      0.520833     -0.653809
      2.82321      2.76897      5.49314        -1.087840     -0.473512      0.254751
      2.75792      2.75151      0.12454        -0.577142     -0.160990     -0.951247
      8.16322      5.43992      8.19541         0.312470     -0.040483      0.516492
      5.42672      8.18008      8.16772         1.860534      0.339460      0.715916
      5.43714      5.59141      5.43189         0.102754     -1.530375      0.147541
      1.39250      1.28093      1.39880        -0.168596      0.091860      0.146072
      1.29880      4.01005      4.12279         1.785358      0.270887     -0.225933
      4.17628      1.45633      4.11774        -0.270130     -1.399571      0.664326
      4.11098      4.10229      6.88331         0.622748      0.643326     -0.020412
      4.16694      4.05242      1.40709        -0.996569      0.968766     -0.065673
      4.10288      6.91921      4.10834        -1.359957     -0.637877      0.115827
      6.89558      4.16339      4.10851        -1.003106     -0.889330      0.720320
      6.79742      6.79161      6.83644         0.828016      0.762845     -0.148896
 -----------------------------------------------------------------------------------
    total drift:                                0.000005      0.000036      0.000005


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -85.97191511 eV

  energy  without entropy=      -85.97191511  energy(sigma->0) =      -85.97191511
 d Force = 0.8099350E-02[ 0.184E-02, 0.144E-01]  d Energy = 0.1225147E-01-0.415E-02
 d Force = 0.5640695E-01[ 0.177E-01, 0.952E-01]  d Ewald  = 0.6035954E-01-0.395E-02
 


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


    POTLOK:  cpu time      0.3895: real time      0.3895


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


    MLFFLR:  cpu time      0.2359: real time      0.2376
           RANDOM_SEED =             77123               96                0
   IONSTEP:  cpu time      0.0001: real time      0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -85.971915  see above
  kinetic energy EKIN   =         1.215826
  kin. lattice  EKIN_LAT=         0.000000  (temperature  627.07 K)
  nose potential ES     =        -0.006521
  nose kinetic   EPS    =         0.000104
  ---------------------------------------------------
  total energy   ETOTAL =       -84.762506 eV

  maximum distance moved by ions :      0.21E-02

     LOOP+:  cpu time     29.6883: real time     29.6972


--------------------------------------- Ionic step       14  -------------------------------------------


      MLFF:  cpu time      0.0130: real time      0.0135
  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:      1.26535     0.97826     1.61864     0.87086    -0.11318    -0.02781
  in kB       6.19706     4.79103     7.92727     4.26506    -0.55431    -0.13621
  external pressure =        6.31 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      3.98 kB
  total pressure  =     10.29 kB
  Total+kin.    13.573       7.265      10.022       4.995      -0.800       0.487
  volume of cell :      327.14
      direct lattice vectors                 reciprocal lattice vectors
     0.000000000  5.468925913  5.468925913    -0.091425631  0.091425631  0.091425631
     5.468925913  0.000000000  5.468925913     0.091425631 -0.091425631  0.091425631
     5.468925913  5.468925913  0.000000000     0.091425631  0.091425631 -0.091425631

  length of vectors
     7.734229197  7.734229197  7.734229197     0.158353837  0.158353837  0.158353837


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      5.50777     10.79482      5.46322        -0.450478      1.587146      0.235475
      5.48296      8.17215      2.79501        -0.110656     -0.302433     -1.506570
      8.26146      5.47012      2.83555         0.284774      0.559272     -0.691401
      2.81981      2.76925      5.49113        -1.041171     -0.474516      0.337565
      2.76067      2.75189      0.13123        -0.620410     -0.206290     -1.035064
      8.15663      5.43580      8.19646         0.343334      0.010760      0.468798
      5.43483      8.17965      8.16715         1.741095      0.369800      0.789299
      5.43578      5.58972      5.43086         0.070510     -1.513657      0.124228
      1.38393      1.27969      1.39275        -0.022546      0.077601      0.224991
      1.30189      4.00226      4.12156         1.734540      0.439788     -0.126088
      4.17674      1.45967      4.12087        -0.222754     -1.391219      0.622284
      4.11327      4.10396      6.88496         0.595150      0.609860     -0.080058
      4.17049      4.04927      1.40951        -1.045474      1.003876     -0.015906
      4.10299      6.91944      4.10641        -1.341729     -0.569761      0.058949
      6.89411      4.16571      4.10876        -0.898064     -0.889786      0.733415
      6.78682      6.79430      6.83578         0.983879      0.689560     -0.139916
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =       -85.97424788 eV

  ML energy  without entropy=      -85.97424788  ML energy(sigma->0) =      -85.97424788

 d Force = 0.6041937E-02[-0.220E-03, 0.123E-01]  d Energy = 0.2332771E-02 0.371E-02
 d Force = 0.6914957E-01[ 0.691E-01, 0.691E-01]  d Ewald  = 0.0000000E+00 0.691E-01
           RANDOM_SEED =             77123               96                0
   IONSTEP:  cpu time      0.0003: real time      0.0005

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -85.974248  see above
  kinetic energy EKIN   =         1.218552
  kin. lattice  EKIN_LAT=         0.000000  (temperature  628.47 K)
  nose potential ES     =        -0.003389
  nose kinetic   EPS    =         0.000255
  ---------------------------------------------------
  total energy   ETOTAL =       -84.758830 eV

     LOOP+:  cpu time      0.0132: real time      0.0139


--------------------------------------- Ionic step       15  -------------------------------------------


      MLFF:  cpu time      0.0137: real time      0.0142
  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:      1.22654     0.91626     1.54661     0.87800     0.13139     0.09598
  in kB       6.00698     4.48740     7.57455     4.29999     0.64346     0.47008
  external pressure =        6.02 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      3.98 kB
  total pressure  =     10.01 kB
  Total+kin.    13.489       6.861       9.672       4.962       0.367       0.956
  volume of cell :      327.14
      direct lattice vectors                 reciprocal lattice vectors
     0.000000000  5.468925913  5.468925913    -0.091425631  0.091425631  0.091425631
     5.468925913  0.000000000  5.468925913     0.091425631 -0.091425631  0.091425631
     5.468925913  5.468925913  0.000000000     0.091425631  0.091425631 -0.091425631

  length of vectors
     7.734229197  7.734229197  7.734229197     0.158353837  0.158353837  0.158353837


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      5.50233     10.79466      5.46485        -0.384943      1.505148      0.130823
      5.49187      8.17931      2.78918        -0.274574     -0.459303     -1.459566
      8.26949      5.47124      2.83736         0.149033      0.579625     -0.712690
      2.81606      2.76937      5.48924        -0.979941     -0.473762      0.431768
      2.76319      2.75220      0.13756        -0.659981     -0.237789     -1.117708
      8.15017      5.43169      8.19767         0.387768      0.069217      0.423319
      5.44353      8.17934      8.16685         1.618866      0.403126      0.874125
      5.43444      5.58752      5.42987         0.028615     -1.482035      0.093914
      1.37537      1.27848      1.38679         0.121680      0.061087      0.304128
      1.30558      3.99463      4.12029         1.666134      0.604747     -0.025908
      4.17713      1.46253      4.12421        -0.184683     -1.376087      0.569937
      4.11577      4.10584      6.88658         0.556802      0.579654     -0.135568
      4.17369      4.04646      1.41192        -1.081670      1.028353      0.032486
      4.10263      6.91947      4.10451        -1.298635     -0.508865      0.012638
      6.89233      4.16772      4.10926        -0.788098     -0.886459      0.732237
      6.77657      6.79724      6.83508         1.123627      0.593345     -0.153934
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =       -85.97779885 eV

  ML energy  without entropy=      -85.97779885  ML energy(sigma->0) =      -85.97779885

 d Force = 0.3562460E-02[-0.281E-02, 0.994E-02]  d Energy = 0.3550973E-02 0.115E-04
 d Force = 0.1200415E+00[ 0.120E+00, 0.120E+00]  d Ewald  = 0.0000000E+00 0.120E+00
           RANDOM_SEED =             77123               96                0
   IONSTEP:  cpu time      0.0002: real time      0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -85.977799  see above
  kinetic energy EKIN   =         1.217344
  kin. lattice  EKIN_LAT=         0.000000  (temperature  627.85 K)
  nose potential ES     =         0.001136
  nose kinetic   EPS    =         0.000476
  ---------------------------------------------------
  total energy   ETOTAL =       -84.758842 eV

     LOOP+:  cpu time      0.0139: real time      0.0144


--------------------------------------- Ionic step       16  -------------------------------------------


      MLFF:  cpu time      0.0130: real time      0.0135
    WAVPRE:  cpu time      0.2035: real time      0.2036
    FEWALD:  cpu time      0.0111: real time      0.0111
    ORTHCH:  cpu time      0.3451: real time      0.3451
  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:      1.17899     0.85505     1.47749     0.86791     0.37558     0.21823
  in kB       5.77413     4.18758     7.23598     4.25059     1.83942     1.06879
  external pressure =        5.73 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      3.97 kB
  total pressure  =      9.71 kB
  Total+kin.    13.318       6.464       9.335       4.859       1.530       1.424
  volume of cell :      327.14
      direct lattice vectors                 reciprocal lattice vectors
     0.000000000  5.468925913  5.468925913    -0.091425631  0.091425631  0.091425631
     5.468925913  0.000000000  5.468925913     0.091425631 -0.091425631  0.091425631
     5.468925913  5.468925913  0.000000000     0.091425631  0.091425631 -0.091425631

  length of vectors
     7.734229197  7.734229197  7.734229197     0.158353837  0.158353837  0.158353837


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      5.49677     10.79501      5.46651        -0.319390      1.416198      0.027205
      5.50067      8.18631      2.78287        -0.432335     -0.608343     -1.405115
      8.27755      5.47256      2.83891         0.012012      0.590426     -0.725337
      2.81199      2.76933      5.48751        -0.910370     -0.473131      0.525428
      2.76549      2.75242      0.14349        -0.697482     -0.268429     -1.193418
      8.14386      5.42762      8.19902         0.431172      0.128556      0.376729
      5.45276      8.17917      8.16684         1.483435      0.439843      0.957494
      5.43311      5.58481      5.42892        -0.013018     -1.440308      0.064433
      1.36687      1.27729      1.38095         0.263385      0.050117      0.378054
      1.30983      3.98723      4.11901         1.585049      0.763457      0.069188
      4.17745      1.46491      4.12774        -0.144873     -1.352152      0.514499
      4.11846      4.10792      6.88816         0.514882      0.545790     -0.191297
      4.17650      4.04402      1.41434        -1.109427      1.043885      0.081954
      4.10184      6.91932      4.10262        -1.248199     -0.449954     -0.031153
      6.89029      4.16942      4.11001        -0.671702     -0.876786      0.724198
      6.76674      6.80036      6.83432         1.256862      0.490832     -0.172861
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =       -85.97848808 eV

  ML energy  without entropy=      -85.97848808  ML energy(sigma->0) =      -85.97848808



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


    POTLOK:  cpu time      0.0218: real time      0.0218
    SETDIJ:  cpu time      0.3597: real time      0.3597
     EDDAV:  cpu time      1.8870: real time      1.8873
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      2.2696: real time      2.2700

 eigenvalue-minimisations  :  3456
 total energy-change (2. order) :-0.4753972E-03  (-0.1641952E+00)
 number of electron      64.0000001 magnetization 
 augmentation part       -3.6730940 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        26.34258282
  Ewald energy   TEWEN  =     -1812.20132515
  -Hartree energ DENC   =      -123.53735348
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -144.46599352
  PAW double counting   =      6695.49851411    -6415.68606256
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        39.01374032
  atomic energy  EATOM  =      1649.06350649
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -85.97239098 eV

  energy without entropy =      -85.97239098  energy(sigma->0) =      -85.97239098


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




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


     EDDAV:  cpu time      2.3301: real time      2.3306
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      2.3312: real time      2.3317

 eigenvalue-minimisations  :  4568
 total energy-change (2. order) :-0.1241107E-01  (-0.1241057E-01)
 number of electron      64.0000001 magnetization 
 augmentation part       -3.6730940 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        26.34258282
  Ewald energy   TEWEN  =     -1812.20132515
  -Hartree energ DENC   =      -123.53735348
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -144.46599352
  PAW double counting   =      6695.49851411    -6415.68606256
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        39.00132925
  atomic energy  EATOM  =      1649.06350649
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -85.98480205 eV

  energy without entropy =      -85.98480205  energy(sigma->0) =      -85.98480205


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




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


     EDDAV:  cpu time      2.2250: real time      2.2255
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      2.2261: real time      2.2266

 eigenvalue-minimisations  :  4336
 total energy-change (2. order) :-0.2304068E-03  (-0.2304061E-03)
 number of electron      64.0000001 magnetization 
 augmentation part       -3.6730940 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        26.34258282
  Ewald energy   TEWEN  =     -1812.20132515
  -Hartree energ DENC   =      -123.53735348
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -144.46599352
  PAW double counting   =      6695.49851411    -6415.68606256
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        39.00109884
  atomic energy  EATOM  =      1649.06350649
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -85.98503246 eV

  energy without entropy =      -85.98503246  energy(sigma->0) =      -85.98503246


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




--------------------------------------- Iteration     16(   4)  ---------------------------------------


     EDDAV:  cpu time      2.2742: real time      2.2747
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      2.2753: real time      2.2758

 eigenvalue-minimisations  :  4424
 total energy-change (2. order) :-0.6223101E-05  (-0.6222951E-05)
 number of electron      64.0000001 magnetization 
 augmentation part       -3.6730940 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        26.34258282
  Ewald energy   TEWEN  =     -1812.20132515
  -Hartree energ DENC   =      -123.53735348
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -144.46599352
  PAW double counting   =      6695.49851411    -6415.68606256
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        39.00109262
  atomic energy  EATOM  =      1649.06350649
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -85.98503868 eV

  energy without entropy =      -85.98503868  energy(sigma->0) =      -85.98503868


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




--------------------------------------- Iteration     16(   5)  ---------------------------------------


     EDDAV:  cpu time      1.8931: real time      1.8935
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.2070: real time      0.2070
    MIXING:  cpu time      0.0285: real time      0.0285
    --------------------------------------------
      LOOP:  cpu time      2.1297: real time      2.1302

 eigenvalue-minimisations  :  3392
 total energy-change (2. order) :-0.2192445E-06  (-0.2191739E-06)
 number of electron      64.0000001 magnetization 
 augmentation part       -3.6727576 magnetization 

 Broyden mixing:
  rms(total) = 0.43994E-01    rms(broyden)= 0.43993E-01
  rms(prec ) = 0.70685E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        26.34258282
  Ewald energy   TEWEN  =     -1812.20132515
  -Hartree energ DENC   =      -123.53735348
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -144.46599352
  PAW double counting   =      6695.49851411    -6415.68606256
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        39.00109240
  atomic energy  EATOM  =      1649.06350649
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -85.98503890 eV

  energy without entropy =      -85.98503890  energy(sigma->0) =      -85.98503890


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




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


    POTLOK:  cpu time      0.0212: real time      0.0213
    SETDIJ:  cpu time      0.3609: real time      0.3610
     EDDAV:  cpu time      2.1745: real time      2.1749
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.2088: real time      0.2089
    MIXING:  cpu time      0.0287: real time      0.0287
    --------------------------------------------
      LOOP:  cpu time      2.7952: real time      2.7960

 eigenvalue-minimisations  :  4152
 total energy-change (2. order) : 0.2918524E-02  (-0.4836336E-03)
 number of electron      64.0000001 magnetization 
 augmentation part       -3.6728330 magnetization 

 Broyden mixing:
  rms(total) = 0.23504E-01    rms(broyden)= 0.23504E-01
  rms(prec ) = 0.34756E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9599
  1.9599

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        26.34258282
  Ewald energy   TEWEN  =     -1812.20132515
  -Hartree energ DENC   =      -123.52148337
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -144.46932015
  PAW double counting   =      6690.86850621    -6411.05288147
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        38.98829425
  atomic energy  EATOM  =      1649.06350649
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -85.98212037 eV

  energy without entropy =      -85.98212037  energy(sigma->0) =      -85.98212037


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




--------------------------------------- Iteration     16(   7)  ---------------------------------------


    POTLOK:  cpu time      0.0213: real time      0.0213
    SETDIJ:  cpu time      0.3600: real time      0.3601
     EDDAV:  cpu time      2.2264: real time      2.2268
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1966: real time      0.1966
    MIXING:  cpu time      0.0295: real time      0.0295
    --------------------------------------------
      LOOP:  cpu time      2.8350: real time      2.8355

 eigenvalue-minimisations  :  4320
 total energy-change (2. order) : 0.2406840E-03  (-0.3640305E-03)
 number of electron      64.0000001 magnetization 
 augmentation part       -3.6729656 magnetization 

 Broyden mixing:
  rms(total) = 0.85514E-02    rms(broyden)= 0.85514E-02
  rms(prec ) = 0.11943E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5911
  0.9411  2.2412

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        26.34258282
  Ewald energy   TEWEN  =     -1812.20132515
  -Hartree energ DENC   =      -123.50154710
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -144.47241707
  PAW double counting   =      6685.95461174    -6406.13589126
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        38.96859985
  atomic energy  EATOM  =      1649.06350649
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -85.98187969 eV

  energy without entropy =      -85.98187969  energy(sigma->0) =      -85.98187969


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




--------------------------------------- Iteration     16(   8)  ---------------------------------------


    POTLOK:  cpu time      0.0208: real time      0.0209
    SETDIJ:  cpu time      0.3594: real time      0.3601
     EDDAV:  cpu time      2.1558: real time      2.1560
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.2035: real time      0.2035
    MIXING:  cpu time      0.0289: real time      0.0289
    --------------------------------------------
      LOOP:  cpu time      2.7695: real time      2.7706

 eigenvalue-minimisations  :  4152
 total energy-change (2. order) :-0.4023855E-04  (-0.6368634E-04)
 number of electron      64.0000001 magnetization 
 augmentation part       -3.6729507 magnetization 

 Broyden mixing:
  rms(total) = 0.53104E-02    rms(broyden)= 0.53104E-02
  rms(prec ) = 0.60914E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5722
  2.4596  1.1285  1.1285

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        26.34258282
  Ewald energy   TEWEN  =     -1812.20132515
  -Hartree energ DENC   =      -123.49603004
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -144.47322474
  PAW double counting   =      6684.18765743    -6404.36820113
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        38.96311440
  atomic energy  EATOM  =      1649.06350649
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -85.98191993 eV

  energy without entropy =      -85.98191993  energy(sigma->0) =      -85.98191993


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




--------------------------------------- Iteration     16(   9)  ---------------------------------------


    POTLOK:  cpu time      0.0208: real time      0.0209
    SETDIJ:  cpu time      0.3595: real time      0.3597
     EDDAV:  cpu time      2.2546: real time      2.2549
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1961: real time      0.1961
    MIXING:  cpu time      0.0294: real time      0.0294
    --------------------------------------------
      LOOP:  cpu time      2.8616: real time      2.8622

 eigenvalue-minimisations  :  4400
 total energy-change (2. order) :-0.8025284E-05  (-0.4044698E-05)
 number of electron      64.0000001 magnetization 
 augmentation part       -3.6729419 magnetization 

 Broyden mixing:
  rms(total) = 0.15272E-02    rms(broyden)= 0.15272E-02
  rms(prec ) = 0.19868E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6299
  2.4841  1.1696  1.1696  1.6963

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        26.34258282
  Ewald energy   TEWEN  =     -1812.20132515
  -Hartree energ DENC   =      -123.49419012
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -144.47363688
  PAW double counting   =      6683.36169861    -6403.54187651
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        38.96131279
  atomic energy  EATOM  =      1649.06350649
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -85.98192795 eV

  energy without entropy =      -85.98192795  energy(sigma->0) =      -85.98192795


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




--------------------------------------- Iteration     16(  10)  ---------------------------------------


    POTLOK:  cpu time      0.0209: real time      0.0210
    SETDIJ:  cpu time      0.3601: real time      0.3602
     EDDAV:  cpu time      2.1369: real time      2.1373
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.2036: real time      0.2037
    MIXING:  cpu time      0.0296: real time      0.0296
    --------------------------------------------
      LOOP:  cpu time      2.7524: real time      2.7529

 eigenvalue-minimisations  :  4104
 total energy-change (2. order) : 0.1050776E-05  (-0.8023440E-06)
 number of electron      64.0000001 magnetization 
 augmentation part       -3.6729395 magnetization 

 Broyden mixing:
  rms(total) = 0.61448E-03    rms(broyden)= 0.61448E-03
  rms(prec ) = 0.70425E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6665
  2.5801  2.2578  1.2889  1.1029  1.1029

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        26.34258282
  Ewald energy   TEWEN  =     -1812.20132515
  -Hartree energ DENC   =      -123.49404743
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -144.47367360
  PAW double counting   =      6683.25897018    -6403.43918192
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        38.96124171
  atomic energy  EATOM  =      1649.06350649
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -85.98192690 eV

  energy without entropy =      -85.98192690  energy(sigma->0) =      -85.98192690


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




--------------------------------------- Iteration     16(  11)  ---------------------------------------


    POTLOK:  cpu time      0.0208: real time      0.0209
    SETDIJ:  cpu time      0.3598: real time      0.3599
     EDDAV:  cpu time      1.6244: real time      1.6247
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      2.0062: real time      2.0066

 eigenvalue-minimisations  :  2720
 total energy-change (2. order) :-0.3550912E-06  (-0.1981565E-06)
 number of electron      64.0000001 magnetization 
 augmentation part       -3.6729395 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        26.34258282
  Ewald energy   TEWEN  =     -1812.20132515
  -Hartree energ DENC   =      -123.49377378
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -144.47370294
  PAW double counting   =      6683.23563343    -6403.41585377
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        38.96100565
  atomic energy  EATOM  =      1649.06350649
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -85.98192726 eV

  energy without entropy =      -85.98192726  energy(sigma->0) =      -85.98192726


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




 average (electrostatic) potential at core
  the test charge radii are     0.9892
  (the norm of the test charge is              1.0000)
       1 -83.6085       2 -83.4899       3 -83.4040       4 -83.5472       5 -83.4474
       6 -83.5769       7 -83.5083       8 -83.3952       9 -83.5244      10 -83.5146
      11 -83.5673      12 -83.5091      13 -83.4911      14 -83.4285      15 -83.4698
      16 -83.4685
 
 
 
 E-fermi :   5.9170     XC(G=0):  -9.3279     alpha+bet :-11.7304

 val. band max:        5.7087796348   @ k =   0.0000   0.0000   0.0000
 cond. band min:       6.1239559107   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      0.4151762759
 Fermi energy:         5.9169950489

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.2402      2.00000
      2      -4.1522      2.00000
      3      -3.9800      2.00000
      4      -3.9172      2.00000
      5      -3.8149      2.00000
      6      -2.3604      2.00000
      7      -2.2721      2.00000
      8      -2.1630      2.00000
      9      -2.1270      2.00000
     10      -2.0759      2.00000
     11      -1.9198      2.00000
     12      -1.3109      2.00000
     13      -1.2195      2.00000
     14      -1.1950      2.00000
     15      -1.1326      2.00000
     16       2.7101      2.00000
     17       2.7492      2.00000
     18       2.7781      2.00000
     19       2.8300      2.00000
     20       2.8606      2.00000
     21       2.8843      2.00000
     22       4.2301      2.00000
     23       4.2947      2.00000
     24       4.3293      2.00000
     25       4.4062      2.00000
     26       4.4376      2.00000
     27       4.5055      2.00000
     28       4.5829      2.00000
     29       4.6455      2.00000
     30       5.6037      2.00000
     31       5.6391      2.00000
     32       5.7088      2.00000
     33       6.1240      0.00000
     34       6.2418      0.00000
     35       6.3107      0.00000
     36       6.3367      0.00000
     37       6.4197      0.00000
     38       6.5469      0.00000
     39       7.0597      0.00000
     40       7.0765      0.00000
     41       7.1097      0.00000
     42       7.1370      0.00000
     43       8.0915      0.00000
     44       8.1476      0.00000
     45       8.1863      0.00000
     46       8.6983      0.00000
     47       8.8225      0.00000
     48       8.8426      0.00000

 k-point     2 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.0425      2.00000
      2      -4.6150      2.00000
      3      -3.9548      2.00000
      4      -3.8753      2.00000
      5      -3.8034      2.00000
      6      -3.0833      2.00000
      7      -2.9812      2.00000
      8      -2.7949      2.00000
      9      -1.3710      2.00000
     10      -1.2894      2.00000
     11      -1.1527      2.00000
     12      -1.1098      2.00000
     13      -0.9412      2.00000
     14      -0.7979      2.00000
     15      -0.2236      2.00000
     16       2.1637      2.00000
     17       2.2364      2.00000
     18       2.2846      2.00000
     19       2.9267      2.00000
     20       2.9551      2.00000
     21       2.9942      2.00000
     22       3.3059      2.00000
     23       3.3802      2.00000
     24       3.4290      2.00000
     25       3.9628      2.00000
     26       4.0690      2.00000
     27       4.0929      2.00000
     28       4.1760      2.00000
     29       4.5227      2.00000
     30       4.6274      2.00000
     31       5.3556      2.00000
     32       5.4321      2.00000
     33       6.4334      0.00000
     34       6.5058      0.00000
     35       6.5313      0.00000
     36       7.1101      0.00000
     37       7.4617      0.00000
     38       7.5845      0.00000
     39       7.6148      0.00000
     40       7.7528      0.00000
     41       7.7871      0.00000
     42       7.8287      0.00000
     43       8.0380      0.00000
     44       8.4939      0.00000
     45       8.5716      0.00000
     46       9.0111      0.00000
     47       9.0495      0.00000
     48       9.0951      0.00000

 k-point     3 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -6.0441      2.00000
      2      -4.6035      2.00000
      3      -4.0347      2.00000
      4      -3.8540      2.00000
      5      -3.7307      2.00000
      6      -3.1186      2.00000
      7      -2.9618      2.00000
      8      -2.7993      2.00000
      9      -1.3516      2.00000
     10      -1.2913      2.00000
     11      -1.2146      2.00000
     12      -1.0775      2.00000
     13      -0.8974      2.00000
     14      -0.8616      2.00000
     15      -0.2101      2.00000
     16       2.1776      2.00000
     17       2.2464      2.00000
     18       2.3131      2.00000
     19       2.8815      2.00000
     20       2.9772      2.00000
     21       3.0081      2.00000
     22       3.2454      2.00000
     23       3.4079      2.00000
     24       3.4965      2.00000
     25       3.9820      2.00000
     26       4.0154      2.00000
     27       4.0776      2.00000
     28       4.2128      2.00000
     29       4.5446      2.00000
     30       4.5968      2.00000
     31       5.3404      2.00000
     32       5.3653      2.00000
     33       6.3827      0.00000
     34       6.4989      0.00000
     35       6.6139      0.00000
     36       7.1096      0.00000
     37       7.4314      0.00000
     38       7.5477      0.00000
     39       7.6586      0.00000
     40       7.7287      0.00000
     41       7.8042      0.00000
     42       7.8313      0.00000
     43       8.0347      0.00000
     44       8.5502      0.00000
     45       8.6435      0.00000
     46       8.9936      0.00000
     47       9.0380      0.00000
     48       9.0960      0.00000

 k-point     4 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1      -6.0422      2.00000
      2      -4.6129      2.00000
      3      -3.9800      2.00000
      4      -3.8955      2.00000
      5      -3.7510      2.00000
      6      -3.0623      2.00000
      7      -2.9755      2.00000
      8      -2.8492      2.00000
      9      -1.3776      2.00000
     10      -1.2881      2.00000
     11      -1.1513      2.00000
     12      -1.0237      2.00000
     13      -0.9299      2.00000
     14      -0.8607      2.00000
     15      -0.2288      2.00000
     16       2.1602      2.00000
     17       2.2306      2.00000
     18       2.2846      2.00000
     19       2.9128      2.00000
     20       2.9629      2.00000
     21       2.9985      2.00000
     22       3.2661      2.00000
     23       3.3721      2.00000
     24       3.4612      2.00000
     25       3.9975      2.00000
     26       4.0507      2.00000
     27       4.0987      2.00000
     28       4.1837      2.00000
     29       4.5169      2.00000
     30       4.6052      2.00000
     31       5.3475      2.00000
     32       5.4131      2.00000
     33       6.4153      0.00000
     34       6.5043      0.00000
     35       6.6117      0.00000
     36       7.1150      0.00000
     37       7.4590      0.00000
     38       7.5315      0.00000
     39       7.6545      0.00000
     40       7.7007      0.00000
     41       7.8089      0.00000
     42       7.8802      0.00000
     43       8.0833      0.00000
     44       8.5202      0.00000
     45       8.5880      0.00000
     46       8.9963      0.00000
     47       9.0647      0.00000
     48       9.0991      0.00000

 k-point     5 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1      -6.0458      2.00000
      2      -4.5789      2.00000
      3      -4.0093      2.00000
      4      -3.8697      2.00000
      5      -3.7834      2.00000
      6      -3.0456      2.00000
      7      -2.9692      2.00000
      8      -2.9048      2.00000
      9      -1.3599      2.00000
     10      -1.2186      2.00000
     11      -1.1292      2.00000
     12      -1.0156      2.00000
     13      -0.9495      2.00000
     14      -0.8782      2.00000
     15      -0.2633      2.00000
     16       2.1821      2.00000
     17       2.2207      2.00000
     18       2.2720      2.00000
     19       2.8908      2.00000
     20       2.9466      2.00000
     21       3.0342      2.00000
     22       3.2934      2.00000
     23       3.3313      2.00000
     24       3.4383      2.00000
     25       3.9337      2.00000
     26       4.0250      2.00000
     27       4.1213      2.00000
     28       4.2454      2.00000
     29       4.5141      2.00000
     30       4.6232      2.00000
     31       5.3620      2.00000
     32       5.4209      2.00000
     33       6.4035      0.00000
     34       6.5115      0.00000
     35       6.6018      0.00000
     36       7.1430      0.00000
     37       7.4529      0.00000
     38       7.5572      0.00000
     39       7.6351      0.00000
     40       7.7178      0.00000
     41       7.8276      0.00000
     42       7.8737      0.00000
     43       8.0912      0.00000
     44       8.5496      0.00000
     45       8.5769      0.00000
     46       8.9724      0.00000
     47       9.0707      0.00000
     48       9.1242      0.00000

 k-point     6 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.5237      2.00000
      2      -5.4030      2.00000
      3      -3.8259      2.00000
      4      -3.7025      2.00000
      5      -3.6136      2.00000
      6      -3.5478      2.00000
      7      -3.4137      2.00000
      8      -3.1885      2.00000
      9      -0.9862      2.00000
     10      -0.8649      2.00000
     11      -0.7931      2.00000
     12      -0.7157      2.00000
     13      -0.5830      2.00000
     14      -0.3678      2.00000
     15       1.5694      2.00000
     16       1.7299      2.00000
     17       1.9970      2.00000
     18       2.0474      2.00000
     19       2.1157      2.00000
     20       2.1877      2.00000
     21       2.2784      2.00000
     22       2.4167      2.00000
     23       3.2810      2.00000
     24       3.3169      2.00000
     25       3.3984      2.00000
     26       3.5331      2.00000
     27       3.5685      2.00000
     28       3.6230      2.00000
     29       4.7063      2.00000
     30       4.7511      2.00000
     31       5.0412      2.00000
     32       5.1117      2.00000
     33       6.9369      0.00000
     34       7.0148      0.00000
     35       7.0319      0.00000
     36       7.1896      0.00000
     37       7.2235      0.00000
     38       7.2673      0.00000
     39       7.5184      0.00000
     40       7.5838      0.00000
     41       8.8486      0.00000
     42       8.9583      0.00000
     43       9.2316      0.00000
     44       9.3451      0.00000
     45       9.8138      0.00000
     46       9.9359      0.00000
     47       9.9932      0.00000
     48      10.0652      0.00000

 k-point     7 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.5595      2.00000
      2      -5.3625      2.00000
      3      -3.8684      2.00000
      4      -3.6842      2.00000
      5      -3.5767      2.00000
      6      -3.5390      2.00000
      7      -3.3985      2.00000
      8      -3.2242      2.00000
      9      -0.9441      2.00000
     10      -0.8579      2.00000
     11      -0.8244      2.00000
     12      -0.7600      2.00000
     13      -0.5137      2.00000
     14      -0.4772      2.00000
     15       1.5378      2.00000
     16       1.8186      2.00000
     17       2.0298      2.00000
     18       2.0682      2.00000
     19       2.1698      2.00000
     20       2.2158      2.00000
     21       2.2937      2.00000
     22       2.3731      2.00000
     23       3.2175      2.00000
     24       3.3875      2.00000
     25       3.4465      2.00000
     26       3.5111      2.00000
     27       3.5321      2.00000
     28       3.5508      2.00000
     29       4.7665      2.00000
     30       4.8403      2.00000
     31       4.9501      2.00000
     32       4.9940      2.00000
     33       6.8675      0.00000
     34       6.9849      0.00000
     35       7.1029      0.00000
     36       7.1379      0.00000
     37       7.2337      0.00000
     38       7.2975      0.00000
     39       7.4842      0.00000
     40       7.6296      0.00000
     41       8.9584      0.00000
     42       9.0822      0.00000
     43       9.1083      0.00000
     44       9.2031      0.00000
     45       9.8042      0.00000
     46       9.9252      0.00000
     47      10.0280      0.00000
     48      10.0660      0.00000

 k-point     8 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1      -5.5097      2.00000
      2      -5.4183      2.00000
      3      -3.8217      2.00000
      4      -3.7378      2.00000
      5      -3.5651      2.00000
      6      -3.5005      2.00000
      7      -3.4211      2.00000
      8      -3.2624      2.00000
      9      -1.0007      2.00000
     10      -0.8649      2.00000
     11      -0.7740      2.00000
     12      -0.6049      2.00000
     13      -0.5468      2.00000
     14      -0.4801      2.00000
     15       1.5828      2.00000
     16       1.6816      2.00000
     17       2.0200      2.00000
     18       2.0646      2.00000
     19       2.1210      2.00000
     20       2.1868      2.00000
     21       2.3014      2.00000
     22       2.3241      2.00000
     23       3.3019      2.00000
     24       3.3275      2.00000
     25       3.3896      2.00000
     26       3.4877      2.00000
     27       3.5603      2.00000
     28       3.6759      2.00000
     29       4.6840      2.00000
     30       4.8360      2.00000
     31       5.0104      2.00000
     32       5.0468      2.00000
     33       6.9355      0.00000
     34       6.9904      0.00000
     35       7.0782      0.00000
     36       7.1763      0.00000
     37       7.2336      0.00000
     38       7.3137      0.00000
     39       7.5511      0.00000
     40       7.6248      0.00000
     41       8.8796      0.00000
     42       9.0079      0.00000
     43       9.2162      0.00000
     44       9.2427      0.00000
     45       9.8444      0.00000
     46       9.9283      0.00000
     47       9.9703      0.00000
     48      10.0925      0.00000

 k-point     9 :       0.5000    0.5000    0.5000
  band No.  band energies     occupation 
      1      -5.6008      2.00000
      2      -5.2989      2.00000
      3      -3.8814      2.00000
      4      -3.6908      2.00000
      5      -3.5803      2.00000
      6      -3.4549      2.00000
      7      -3.4014      2.00000
      8      -3.3711      2.00000
      9      -0.9395      2.00000
     10      -0.8325      2.00000
     11      -0.6991      2.00000
     12      -0.6095      2.00000
     13      -0.5934      2.00000
     14      -0.5019      2.00000
     15       1.4859      2.00000
     16       1.8020      2.00000
     17       1.9847      2.00000
     18       2.0342      2.00000
     19       2.1398      2.00000
     20       2.1825      2.00000
     21       2.2249      2.00000
     22       2.3069      2.00000
     23       3.2634      2.00000
     24       3.2862      2.00000
     25       3.4313      2.00000
     26       3.5253      2.00000
     27       3.6252      2.00000
     28       3.6544      2.00000
     29       4.6905      2.00000
     30       4.8421      2.00000
     31       4.9671      2.00000
     32       5.0965      2.00000
     33       6.7886      0.00000
     34       7.0260      0.00000
     35       7.1224      0.00000
     36       7.1766      0.00000
     37       7.2775      0.00000
     38       7.3788      0.00000
     39       7.5175      0.00000
     40       7.6953      0.00000
     41       8.9463      0.00000
     42       9.0637      0.00000
     43       9.1274      0.00000
     44       9.2791      0.00000
     45       9.8752      0.00000
     46       9.9253      0.00000
     47      10.0013      0.00000
     48      10.0443      0.00000

 k-point    10 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.9760      2.00000
      2      -4.3741      2.00000
      3      -4.1287      2.00000
      4      -4.0628      2.00000
      5      -3.9553      2.00000
      6      -3.7605      2.00000
      7      -2.2425      2.00000
      8      -2.1470      2.00000
      9      -2.0061      2.00000
     10      -1.8913      2.00000
     11      -0.8435      2.00000
     12      -0.7213      2.00000
     13      -0.6268      2.00000
     14      -0.5401      2.00000
     15      -0.0601      2.00000
     16       2.1614      2.00000
     17       2.2179      2.00000
     18       2.2790      2.00000
     19       2.3273      2.00000
     20       2.9666      2.00000
     21       3.0050      2.00000
     22       3.0865      2.00000
     23       3.2060      2.00000
     24       3.2642      2.00000
     25       3.3577      2.00000
     26       4.1747      2.00000
     27       4.2852      2.00000
     28       4.3397      2.00000
     29       4.4085      2.00000
     30       4.5810      2.00000
     31       4.8667      2.00000
     32       4.9386      2.00000
     33       6.2250      0.00000
     34       7.0474      0.00000
     35       7.4186      0.00000
     36       7.4515      0.00000
     37       7.5591      0.00000
     38       7.6241      0.00000
     39       7.6673      0.00000
     40       7.9070      0.00000
     41       7.9223      0.00000
     42       7.9518      0.00000
     43       8.0318      0.00000
     44       8.9923      0.00000
     45       9.1129      0.00000
     46       9.2225      0.00000
     47       9.2779      0.00000
     48       9.3168      0.00000

 k-point    11 :       0.0000    0.2500    0.2500
  band No.  band energies     occupation 
      1      -5.9786      2.00000
      2      -4.3130      2.00000
      3      -4.1580      2.00000
      4      -4.0587      2.00000
      5      -3.9982      2.00000
      6      -3.7631      2.00000
      7      -2.1970      2.00000
      8      -2.1104      2.00000
      9      -2.0344      2.00000
     10      -1.9434      2.00000
     11      -0.7919      2.00000
     12      -0.7202      2.00000
     13      -0.6544      2.00000
     14      -0.5830      2.00000
     15      -0.0306      2.00000
     16       2.2243      2.00000
     17       2.2475      2.00000
     18       2.2596      2.00000
     19       2.2725      2.00000
     20       2.9865      2.00000
     21       3.0109      2.00000
     22       3.1418      2.00000
     23       3.1917      2.00000
     24       3.2203      2.00000
     25       3.3203      2.00000
     26       4.1542      2.00000
     27       4.2911      2.00000
     28       4.2992      2.00000
     29       4.4071      2.00000
     30       4.6162      2.00000
     31       4.8750      2.00000
     32       4.9217      2.00000
     33       6.2283      0.00000
     34       7.0614      0.00000
     35       7.4032      0.00000
     36       7.4729      0.00000
     37       7.5425      0.00000
     38       7.5876      0.00000
     39       7.7124      0.00000
     40       7.8724      0.00000
     41       7.9520      0.00000
     42       8.0095      0.00000
     43       8.0267      0.00000
     44       9.0607      0.00000
     45       9.1024      0.00000
     46       9.2213      0.00000
     47       9.2553      0.00000
     48       9.2767      0.00000

 k-point    12 :       0.2500    0.0000    0.2500
  band No.  band energies     occupation 
      1      -5.9776      2.00000
      2      -4.3014      2.00000
      3      -4.2088      2.00000
      4      -4.0398      2.00000
      5      -3.9754      2.00000
      6      -3.7677      2.00000
      7      -2.1763      2.00000
      8      -2.0602      2.00000
      9      -2.0421      2.00000
     10      -2.0108      2.00000
     11      -0.7700      2.00000
     12      -0.7478      2.00000
     13      -0.6560      2.00000
     14      -0.5635      2.00000
     15      -0.0351      2.00000
     16       2.2302      2.00000
     17       2.2461      2.00000
     18       2.2515      2.00000
     19       2.2674      2.00000
     20       2.9370      2.00000
     21       3.0281      2.00000
     22       3.1212      2.00000
     23       3.1869      2.00000
     24       3.2705      2.00000
     25       3.3345      2.00000
     26       4.1819      2.00000
     27       4.2584      2.00000
     28       4.3750      2.00000
     29       4.4398      2.00000
     30       4.5134      2.00000
     31       4.8768      2.00000
     32       4.8975      2.00000
     33       6.2359      0.00000
     34       7.0826      0.00000
     35       7.4345      0.00000
     36       7.4819      0.00000
     37       7.5096      0.00000
     38       7.6543      0.00000
     39       7.6818      0.00000
     40       7.8911      0.00000
     41       7.9237      0.00000
     42       7.9835      0.00000
     43       8.0178      0.00000
     44       9.0549      0.00000
     45       9.1330      0.00000
     46       9.1526      0.00000
     47       9.2368      0.00000
     48       9.3250      0.00000

 k-point    13 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.5265      2.00000
      2      -5.0431      2.00000
      3      -4.4975      2.00000
      4      -4.1332      2.00000
      5      -3.9014      2.00000
      6      -3.3995      2.00000
      7      -2.8659      2.00000
      8      -2.6971      2.00000
      9      -1.3675      2.00000
     10      -1.2427      2.00000
     11      -0.9074      2.00000
     12      -0.3536      2.00000
     13      -0.0338      2.00000
     14       0.6789      2.00000
     15       1.0410      2.00000
     16       1.5542      2.00000
     17       1.6203      2.00000
     18       1.8134      2.00000
     19       2.2147      2.00000
     20       2.3373      2.00000
     21       2.5189      2.00000
     22       2.6696      2.00000
     23       2.7421      2.00000
     24       2.9896      2.00000
     25       3.3244      2.00000
     26       3.4456      2.00000
     27       3.6852      2.00000
     28       3.7895      2.00000
     29       3.8963      2.00000
     30       4.3547      2.00000
     31       4.4445      2.00000
     32       4.8997      2.00000
     33       6.9258      0.00000
     34       7.3655      0.00000
     35       7.6911      0.00000
     36       7.8600      0.00000
     37       7.9998      0.00000
     38       8.2088      0.00000
     39       8.3618      0.00000
     40       8.4887      0.00000
     41       8.5854      0.00000
     42       9.0711      0.00000
     43       9.1227      0.00000
     44       9.2728      0.00000
     45       9.3176      0.00000
     46       9.4451      0.00000
     47       9.7607      0.00000
     48       9.9698      0.00000

 k-point    14 :       0.0000    0.5000    0.2500
  band No.  band energies     occupation 
      1      -5.5450      2.00000
      2      -5.0079      2.00000
      3      -4.5025      2.00000
      4      -4.1271      2.00000
      5      -3.9207      2.00000
      6      -3.3926      2.00000
      7      -2.9019      2.00000
      8      -2.6624      2.00000
      9      -1.3534      2.00000
     10      -1.2706      2.00000
     11      -0.9259      2.00000
     12      -0.2281      2.00000
     13      -0.1756      2.00000
     14       0.7034      2.00000
     15       1.0180      2.00000
     16       1.5848      2.00000
     17       1.6423      2.00000
     18       1.8150      2.00000
     19       2.2210      2.00000
     20       2.4041      2.00000
     21       2.5134      2.00000
     22       2.6908      2.00000
     23       2.7129      2.00000
     24       3.0505      2.00000
     25       3.3235      2.00000
     26       3.4189      2.00000
     27       3.6230      2.00000
     28       3.7397      2.00000
     29       3.8906      2.00000
     30       4.3630      2.00000
     31       4.4373      2.00000
     32       4.8755      2.00000
     33       6.9250      0.00000
     34       7.3784      0.00000
     35       7.6436      0.00000
     36       7.9254      0.00000
     37       8.0655      0.00000
     38       8.2142      0.00000
     39       8.3702      0.00000
     40       8.4487      0.00000
     41       8.5891      0.00000
     42       8.9503      0.00000
     43       9.1371      0.00000
     44       9.2423      0.00000
     45       9.3579      0.00000
     46       9.4612      0.00000
     47       9.8292      0.00000
     48       9.9532      0.00000

 k-point    15 :       0.2500    0.0000    0.5000
  band No.  band energies     occupation 
      1      -5.5319      2.00000
      2      -5.0295      2.00000
      3      -4.5100      2.00000
      4      -4.0733      2.00000
      5      -3.9711      2.00000
      6      -3.3830      2.00000
      7      -2.8369      2.00000
      8      -2.7427      2.00000
      9      -1.3226      2.00000
     10      -1.2819      2.00000
     11      -0.9255      2.00000
     12      -0.1886      2.00000
     13      -0.1608      2.00000
     14       0.7069      2.00000
     15       1.0168      2.00000
     16       1.5595      2.00000
     17       1.6147      2.00000
     18       1.7406      2.00000
     19       2.2995      2.00000
     20       2.3857      2.00000
     21       2.4702      2.00000
     22       2.6725      2.00000
     23       2.7176      2.00000
     24       3.0207      2.00000
     25       3.3540      2.00000
     26       3.4364      2.00000
     27       3.6888      2.00000
     28       3.7337      2.00000
     29       3.8329      2.00000
     30       4.3668      2.00000
     31       4.4432      2.00000
     32       4.8958      2.00000
     33       6.9458      0.00000
     34       7.3962      0.00000
     35       7.7164      0.00000
     36       7.9601      0.00000
     37       7.9849      0.00000
     38       8.2411      0.00000
     39       8.4014      0.00000
     40       8.4519      0.00000
     41       8.5806      0.00000
     42       9.0403      0.00000
     43       9.1244      0.00000
     44       9.2323      0.00000
     45       9.2834      0.00000
     46       9.4629      0.00000
     47       9.8111      0.00000
     48       9.8862      0.00000

 k-point    16 :       0.2500    0.2500   -0.2500
  band No.  band energies     occupation 
      1      -5.5221      2.00000
      2      -5.0618      2.00000
      3      -4.4479      2.00000
      4      -4.1012      2.00000
      5      -4.0132      2.00000
      6      -3.3468      2.00000
      7      -2.7971      2.00000
      8      -2.7785      2.00000
      9      -1.3357      2.00000
     10      -1.2500      2.00000
     11      -0.9850      2.00000
     12      -0.1977      2.00000
     13      -0.0964      2.00000
     14       0.6492      2.00000
     15       1.0426      2.00000
     16       1.5473      2.00000
     17       1.6308      2.00000
     18       1.7582      2.00000
     19       2.2945      2.00000
     20       2.3590      2.00000
     21       2.4742      2.00000
     22       2.6815      2.00000
     23       2.7218      2.00000
     24       2.9964      2.00000
     25       3.3386      2.00000
     26       3.4453      2.00000
     27       3.7013      2.00000
     28       3.7630      2.00000
     29       3.8228      2.00000
     30       4.3845      2.00000
     31       4.4122      2.00000
     32       4.9393      2.00000
     33       6.9557      0.00000
     34       7.3968      0.00000
     35       7.7567      0.00000
     36       7.8531      0.00000
     37       7.9907      0.00000
     38       8.2155      0.00000
     39       8.3739      0.00000
     40       8.4731      0.00000
     41       8.5872      0.00000
     42       9.0268      0.00000
     43       9.0944      0.00000
     44       9.2256      0.00000
     45       9.3322      0.00000
     46       9.4387      0.00000
     47       9.8416      0.00000
     48       9.9203      0.00000

 k-point    17 :       0.5000    0.2500    0.5000
  band No.  band energies     occupation 
      1      -5.5535      2.00000
      2      -4.9798      2.00000
      3      -4.4895      2.00000
      4      -4.1355      2.00000
      5      -3.9822      2.00000
      6      -3.3615      2.00000
      7      -2.8561      2.00000
      8      -2.7388      2.00000
      9      -1.2977      2.00000
     10      -1.2811      2.00000
     11      -0.9177      2.00000
     12      -0.1906      2.00000
     13      -0.1509      2.00000
     14       0.7156      2.00000
     15       0.9949      2.00000
     16       1.5818      2.00000
     17       1.6373      2.00000
     18       1.7467      2.00000
     19       2.1932      2.00000
     20       2.3428      2.00000
     21       2.4897      2.00000
     22       2.6899      2.00000
     23       2.7502      2.00000
     24       2.9914      2.00000
     25       3.3286      2.00000
     26       3.4170      2.00000
     27       3.7108      2.00000
     28       3.8039      2.00000
     29       3.8548      2.00000
     30       4.3158      2.00000
     31       4.4683      2.00000
     32       4.8973      2.00000
     33       6.9410      0.00000
     34       7.4291      0.00000
     35       7.6796      0.00000
     36       7.8772      0.00000
     37       8.0262      0.00000
     38       8.2212      0.00000
     39       8.4416      0.00000
     40       8.5090      0.00000
     41       8.6181      0.00000
     42       9.0122      0.00000
     43       9.1639      0.00000
     44       9.2641      0.00000
     45       9.3087      0.00000
     46       9.4611      0.00000
     47       9.7963      0.00000
     48       9.8765      0.00000

 k-point    18 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.5363      2.00000
      2      -5.0194      2.00000
      3      -4.5160      2.00000
      4      -4.1341      2.00000
      5      -3.9045      2.00000
      6      -3.3713      2.00000
      7      -2.8433      2.00000
      8      -2.7439      2.00000
      9      -1.3586      2.00000
     10      -1.2423      2.00000
     11      -0.9018      2.00000
     12      -0.3645      2.00000
     13      -0.0758      2.00000
     14       0.6906      2.00000
     15       1.0353      2.00000
     16       1.5882      2.00000
     17       1.6619      2.00000
     18       1.7609      2.00000
     19       2.2939      2.00000
     20       2.3681      2.00000
     21       2.4747      2.00000
     22       2.6466      2.00000
     23       2.7124      2.00000
     24       3.0542      2.00000
     25       3.3185      2.00000
     26       3.4624      2.00000
     27       3.6907      2.00000
     28       3.7996      2.00000
     29       3.8277      2.00000
     30       4.3328      2.00000
     31       4.4561      2.00000
     32       4.8769      2.00000
     33       6.9107      0.00000
     34       7.3544      0.00000
     35       7.6921      0.00000
     36       7.8812      0.00000
     37       7.9973      0.00000
     38       8.2033      0.00000
     39       8.3459      0.00000
     40       8.4480      0.00000
     41       8.6368      0.00000
     42       9.0194      0.00000
     43       9.2091      0.00000
     44       9.2641      0.00000
     45       9.3214      0.00000
     46       9.4354      0.00000
     47       9.7713      0.00000
     48       9.9498      0.00000

 k-point    19 :       0.2500   -0.2500   -0.2500
  band No.  band energies     occupation 
      1      -5.5347      2.00000
      2      -5.0401      2.00000
      3      -4.4448      2.00000
      4      -4.1112      2.00000
      5      -4.0130      2.00000
      6      -3.3491      2.00000
      7      -2.8416      2.00000
      8      -2.7358      2.00000
      9      -1.3329      2.00000
     10      -1.2504      2.00000
     11      -0.9860      2.00000
     12      -0.1813      2.00000
     13      -0.1308      2.00000
     14       0.6538      2.00000
     15       1.0405      2.00000
     16       1.5807      2.00000
     17       1.6315      2.00000
     18       1.7242      2.00000
     19       2.3159      2.00000
     20       2.3920      2.00000
     21       2.4721      2.00000
     22       2.7055      2.00000
     23       2.7268      2.00000
     24       2.9859      2.00000
     25       3.3354      2.00000
     26       3.4198      2.00000
     27       3.6794      2.00000
     28       3.7610      2.00000
     29       3.8185      2.00000
     30       4.3660      2.00000
     31       4.4175      2.00000
     32       4.9603      2.00000
     33       6.9241      0.00000
     34       7.3893      0.00000
     35       7.6786      0.00000
     36       7.9342      0.00000
     37       7.9858      0.00000
     38       8.2213      0.00000
     39       8.3891      0.00000
     40       8.4786      0.00000
     41       8.5347      0.00000
     42       9.0672      0.00000
     43       9.1214      0.00000
     44       9.2170      0.00000
     45       9.3063      0.00000
     46       9.4640      0.00000
     47       9.8323      0.00000
     48       9.9129      0.00000

 k-point    20 :       0.5000    0.5000    0.2500
  band No.  band energies     occupation 
      1      -5.5494      2.00000
      2      -4.9804      2.00000
      3      -4.5202      2.00000
      4      -4.0920      2.00000
      5      -4.0045      2.00000
      6      -3.3372      2.00000
      7      -2.8451      2.00000
      8      -2.7671      2.00000
      9      -1.3364      2.00000
     10      -1.2330      2.00000
     11      -0.9421      2.00000
     12      -0.2129      2.00000
     13      -0.0868      2.00000
     14       0.6863      2.00000
     15       0.9899      2.00000
     16       1.5631      2.00000
     17       1.6153      2.00000
     18       1.7412      2.00000
     19       2.2710      2.00000
     20       2.3522      2.00000
     21       2.4482      2.00000
     22       2.6902      2.00000
     23       2.7566      2.00000
     24       3.0127      2.00000
     25       3.2982      2.00000
     26       3.4441      2.00000
     27       3.7066      2.00000
     28       3.7702      2.00000
     29       3.8617      2.00000
     30       4.3074      2.00000
     31       4.4631      2.00000
     32       4.9548      2.00000
     33       6.9276      0.00000
     34       7.4426      0.00000
     35       7.6751      0.00000
     36       7.9006      0.00000
     37       8.0355      0.00000
     38       8.2522      0.00000
     39       8.3671      0.00000
     40       8.4721      0.00000
     41       8.6153      0.00000
     42       8.9629      0.00000
     43       9.1169      0.00000
     44       9.2501      0.00000
     45       9.3253      0.00000
     46       9.4641      0.00000
     47       9.7914      0.00000
     48       9.9179      0.00000

 k-point    21 :       0.0000    0.2500    0.5000
  band No.  band energies     occupation 
      1      -5.5335      2.00000
      2      -5.0362      2.00000
      3      -4.4782      2.00000
      4      -4.1308      2.00000
      5      -3.9186      2.00000
      6      -3.4058      2.00000
      7      -2.8930      2.00000
      8      -2.6836      2.00000
      9      -1.3325      2.00000
     10      -1.2667      2.00000
     11      -0.9029      2.00000
     12      -0.2403      2.00000
     13      -0.1659      2.00000
     14       0.7131      2.00000
     15       1.0369      2.00000
     16       1.5694      2.00000
     17       1.6741      2.00000
     18       1.7545      2.00000
     19       2.2584      2.00000
     20       2.2913      2.00000
     21       2.4924      2.00000
     22       2.6882      2.00000
     23       2.7157      2.00000
     24       3.0046      2.00000
     25       3.3572      2.00000
     26       3.4273      2.00000
     27       3.6526      2.00000
     28       3.7897      2.00000
     29       3.9095      2.00000
     30       4.2984      2.00000
     31       4.4727      2.00000
     32       4.8923      2.00000
     33       6.9275      0.00000
     34       7.4105      0.00000
     35       7.6731      0.00000
     36       7.9326      0.00000
     37       8.0273      0.00000
     38       8.2216      0.00000
     39       8.3142      0.00000
     40       8.4940      0.00000
     41       8.5994      0.00000
     42       8.9963      0.00000
     43       9.1561      0.00000
     44       9.2711      0.00000
     45       9.3353      0.00000
     46       9.4861      0.00000
     47       9.8019      0.00000
     48       9.9413      0.00000

 k-point    22 :      -0.2500    0.2500   -0.2500
  band No.  band energies     occupation 
      1      -5.5395      2.00000
      2      -5.0290      2.00000
      3      -4.4453      2.00000
      4      -4.1483      2.00000
      5      -3.9874      2.00000
      6      -3.3335      2.00000
      7      -2.8505      2.00000
      8      -2.7289      2.00000
      9      -1.3233      2.00000
     10      -1.2795      2.00000
     11      -0.9637      2.00000
     12      -0.2060      2.00000
     13      -0.1601      2.00000
     14       0.6614      2.00000
     15       1.0551      2.00000
     16       1.5946      2.00000
     17       1.6593      2.00000
     18       1.7139      2.00000
     19       2.3142      2.00000
     20       2.4170      2.00000
     21       2.4848      2.00000
     22       2.6767      2.00000
     23       2.6994      2.00000
     24       3.0485      2.00000
     25       3.3321      2.00000
     26       3.4377      2.00000
     27       3.6558      2.00000
     28       3.7507      2.00000
     29       3.8496      2.00000
     30       4.3524      2.00000
     31       4.4012      2.00000
     32       4.8908      2.00000
     33       6.9439      0.00000
     34       7.4079      0.00000
     35       7.6941      0.00000
     36       7.8664      0.00000
     37       7.9864      0.00000
     38       8.2327      0.00000
     39       8.3658      0.00000
     40       8.5100      0.00000
     41       8.5734      0.00000
     42       9.0275      0.00000
     43       9.1591      0.00000
     44       9.2365      0.00000
     45       9.2772      0.00000
     46       9.4893      0.00000
     47       9.8128      0.00000
     48       9.9653      0.00000

 k-point    23 :       0.2500    0.5000    0.5000
  band No.  band energies     occupation 
      1      -5.5574      2.00000
      2      -4.9695      2.00000
      3      -4.5036      2.00000
      4      -4.1004      2.00000
      5      -4.0104      2.00000
      6      -3.3504      2.00000
      7      -2.8531      2.00000
      8      -2.7613      2.00000
      9      -1.3008      2.00000
     10      -1.2387      2.00000
     11      -0.9607      2.00000
     12      -0.1901      2.00000
     13      -0.1332      2.00000
     14       0.7256      2.00000
     15       0.9712      2.00000
     16       1.5710      2.00000
     17       1.6376      2.00000
     18       1.7417      2.00000
     19       2.2843      2.00000
     20       2.3475      2.00000
     21       2.4503      2.00000
     22       2.6928      2.00000
     23       2.7307      2.00000
     24       2.9915      2.00000
     25       3.2908      2.00000
     26       3.4539      2.00000
     27       3.7002      2.00000
     28       3.7798      2.00000
     29       3.8236      2.00000
     30       4.3751      2.00000
     31       4.4454      2.00000
     32       4.9298      2.00000
     33       6.9199      0.00000
     34       7.3855      0.00000
     35       7.7109      0.00000
     36       7.9206      0.00000
     37       8.0123      0.00000
     38       8.2549      0.00000
     39       8.4250      0.00000
     40       8.4982      0.00000
     41       8.5791      0.00000
     42       9.0398      0.00000
     43       9.1456      0.00000
     44       9.2387      0.00000
     45       9.2785      0.00000
     46       9.4516      0.00000
     47       9.8359      0.00000
     48       9.8629      0.00000

 k-point    24 :       0.5000    0.0000    0.2500
  band No.  band energies     occupation 
      1      -5.5342      2.00000
      2      -5.0224      2.00000
      3      -4.5223      2.00000
      4      -4.0649      2.00000
      5      -3.9675      2.00000
      6      -3.3919      2.00000
      7      -2.8379      2.00000
      8      -2.7308      2.00000
      9      -1.3225      2.00000
     10      -1.2575      2.00000
     11      -0.9687      2.00000
     12      -0.2022      2.00000
     13      -0.1537      2.00000
     14       0.7159      2.00000
     15       1.0107      2.00000
     16       1.5604      2.00000
     17       1.6280      2.00000
     18       1.7674      2.00000
     19       2.2795      2.00000
     20       2.3448      2.00000
     21       2.5061      2.00000
     22       2.6907      2.00000
     23       2.7078      2.00000
     24       3.0136      2.00000
     25       3.2951      2.00000
     26       3.4734      2.00000
     27       3.7097      2.00000
     28       3.7844      2.00000
     29       3.8350      2.00000
     30       4.3278      2.00000
     31       4.4311      2.00000
     32       4.9126      2.00000
     33       6.9381      0.00000
     34       7.4207      0.00000
     35       7.6756      0.00000
     36       7.9435      0.00000
     37       7.9665      0.00000
     38       8.2186      0.00000
     39       8.3880      0.00000
     40       8.4539      0.00000
     41       8.5538      0.00000
     42       9.0166      0.00000
     43       9.1253      0.00000
     44       9.2180      0.00000
     45       9.3137      0.00000
     46       9.5049      0.00000
     47       9.8627      0.00000
     48       9.9062      0.00000

 k-point    25 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7233      2.00000
      2      -4.7629      2.00000
      3      -4.6904      2.00000
      4      -3.8014      2.00000
      5      -3.6116      2.00000
      6      -3.4137      2.00000
      7      -3.2903      2.00000
      8      -2.5611      2.00000
      9      -1.5423      2.00000
     10      -1.1510      2.00000
     11      -1.0975      2.00000
     12      -0.5028      2.00000
     13      -0.1762      2.00000
     14       0.3782      2.00000
     15       0.4389      2.00000
     16       1.4052      2.00000
     17       2.1561      2.00000
     18       2.2057      2.00000
     19       2.2980      2.00000
     20       2.4123      2.00000
     21       2.8201      2.00000
     22       2.9403      2.00000
     23       3.0313      2.00000
     24       3.2016      2.00000
     25       3.4587      2.00000
     26       3.5067      2.00000
     27       3.7957      2.00000
     28       3.8813      2.00000
     29       3.9877      2.00000
     30       4.0976      2.00000
     31       4.2104      2.00000
     32       5.3350      2.00000
     33       6.7497      0.00000
     34       7.3782      0.00000
     35       7.5975      0.00000
     36       7.7390      0.00000
     37       7.8148      0.00000
     38       8.1733      0.00000
     39       8.2728      0.00000
     40       8.4831      0.00000
     41       8.5562      0.00000
     42       8.5997      0.00000
     43       8.7269      0.00000
     44       8.7816      0.00000
     45       8.8937      0.00000
     46       8.9625      0.00000
     47       9.1847      0.00000
     48       9.2293      0.00000

 k-point    26 :       0.0000   -0.2500    0.2500
  band No.  band energies     occupation 
      1      -5.7198      2.00000
      2      -4.8451      2.00000
      3      -4.5962      2.00000
      4      -3.8039      2.00000
      5      -3.5945      2.00000
      6      -3.4661      2.00000
      7      -3.2806      2.00000
      8      -2.5525      2.00000
      9      -1.5621      2.00000
     10      -1.1567      2.00000
     11      -1.0707      2.00000
     12      -0.3560      2.00000
     13      -0.3228      2.00000
     14       0.3616      2.00000
     15       0.4706      2.00000
     16       1.3917      2.00000
     17       2.0975      2.00000
     18       2.2572      2.00000
     19       2.3400      2.00000
     20       2.4048      2.00000
     21       2.7665      2.00000
     22       2.9662      2.00000
     23       3.0213      2.00000
     24       3.1855      2.00000
     25       3.4808      2.00000
     26       3.5265      2.00000
     27       3.7970      2.00000
     28       3.8983      2.00000
     29       3.9769      2.00000
     30       4.0771      2.00000
     31       4.1736      2.00000
     32       5.3333      2.00000
     33       6.7923      0.00000
     34       7.4647      0.00000
     35       7.5275      0.00000
     36       7.7329      0.00000
     37       7.8504      0.00000
     38       8.1273      0.00000
     39       8.3369      0.00000
     40       8.5118      0.00000
     41       8.5641      0.00000
     42       8.6453      0.00000
     43       8.6715      0.00000
     44       8.7280      0.00000
     45       8.9160      0.00000
     46       8.9722      0.00000
     47       9.1882      0.00000
     48       9.2305      0.00000

 k-point    27 :       0.2500    0.0000   -0.2500
  band No.  band energies     occupation 
      1      -5.7169      2.00000
      2      -4.8361      2.00000
      3      -4.6232      2.00000
      4      -3.7147      2.00000
      5      -3.6669      2.00000
      6      -3.4398      2.00000
      7      -3.3327      2.00000
      8      -2.5205      2.00000
      9      -1.5772      2.00000
     10      -1.1596      2.00000
     11      -1.0659      2.00000
     12      -0.3285      2.00000
     13      -0.3166      2.00000
     14       0.3821      2.00000
     15       0.4433      2.00000
     16       1.3924      2.00000
     17       2.0980      2.00000
     18       2.1727      2.00000
     19       2.3463      2.00000
     20       2.4253      2.00000
     21       2.8363      2.00000
     22       2.9050      2.00000
     23       2.9752      2.00000
     24       3.1873      2.00000
     25       3.4728      2.00000
     26       3.5370      2.00000
     27       3.7952      2.00000
     28       3.8649      2.00000
     29       3.9923      2.00000
     30       4.1205      2.00000
     31       4.2145      2.00000
     32       5.3610      2.00000
     33       6.8040      0.00000
     34       7.4777      0.00000
     35       7.4930      0.00000
     36       7.7038      0.00000
     37       7.8950      0.00000
     38       8.1927      0.00000
     39       8.2287      0.00000
     40       8.5359      0.00000
     41       8.5904      0.00000
     42       8.6311      0.00000
     43       8.6960      0.00000
     44       8.7237      0.00000
     45       8.8429      0.00000
     46       8.9618      0.00000
     47       9.2098      0.00000
     48       9.2701      0.00000

 k-point    28 :       0.2500    0.2500    0.5000
  band No.  band energies     occupation 
      1      -5.7274      2.00000
      2      -4.7508      2.00000
      3      -4.6689      2.00000
      4      -3.7992      2.00000
      5      -3.6785      2.00000
      6      -3.3754      2.00000
      7      -3.3482      2.00000
      8      -2.5030      2.00000
      9      -1.6145      2.00000
     10      -1.1340      2.00000
     11      -1.0624      2.00000
     12      -0.3338      2.00000
     13      -0.2223      2.00000
     14       0.3494      2.00000
     15       0.4136      2.00000
     16       1.4023      2.00000
     17       2.1346      2.00000
     18       2.1928      2.00000
     19       2.2938      2.00000
     20       2.3664      2.00000
     21       2.7941      2.00000
     22       2.8939      2.00000
     23       2.9828      2.00000
     24       3.2046      2.00000
     25       3.5012      2.00000
     26       3.5451      2.00000
     27       3.7573      2.00000
     28       3.8883      2.00000
     29       4.0124      2.00000
     30       4.0872      2.00000
     31       4.2099      2.00000
     32       5.4008      2.00000
     33       6.7968      0.00000
     34       7.4486      0.00000
     35       7.5625      0.00000
     36       7.7872      0.00000
     37       7.8697      0.00000
     38       8.1877      0.00000
     39       8.2675      0.00000
     40       8.5245      0.00000
     41       8.5661      0.00000
     42       8.6305      0.00000
     43       8.6883      0.00000
     44       8.7700      0.00000
     45       8.8331      0.00000
     46       8.9923      0.00000
     47       9.1953      0.00000
     48       9.2631      0.00000

 k-point    29 :      -0.2500    0.5000   -0.2500
  band No.  band energies     occupation 
      1      -5.7305      2.00000
      2      -4.7741      2.00000
      3      -4.6308      2.00000
      4      -3.8552      2.00000
      5      -3.6487      2.00000
      6      -3.3666      2.00000
      7      -3.3055      2.00000
      8      -2.5653      2.00000
      9      -1.5501      2.00000
     10      -1.1497      2.00000
     11      -1.0776      2.00000
     12      -0.3362      2.00000
     13      -0.2792      2.00000
     14       0.3448      2.00000
     15       0.4331      2.00000
     16       1.4102      2.00000
     17       2.1075      2.00000
     18       2.2613      2.00000
     19       2.2936      2.00000
     20       2.3934      2.00000
     21       2.7741      2.00000
     22       2.9519      2.00000
     23       3.0234      2.00000
     24       3.2026      2.00000
     25       3.4358      2.00000
     26       3.5370      2.00000
     27       3.7891      2.00000
     28       3.8668      2.00000
     29       3.9964      2.00000
     30       4.1162      2.00000
     31       4.1799      2.00000
     32       5.3508      2.00000
     33       6.8074      0.00000
     34       7.4767      0.00000
     35       7.5494      0.00000
     36       7.7646      0.00000
     37       7.8084      0.00000
     38       8.0845      0.00000
     39       8.2922      0.00000
     40       8.4928      0.00000
     41       8.5968      0.00000
     42       8.6416      0.00000
     43       8.6849      0.00000
     44       8.8059      0.00000
     45       8.8408      0.00000
     46       9.0443      0.00000
     47       9.2122      0.00000
     48       9.2556      0.00000

 k-point    30 :       0.5000   -0.2500   -0.2500
  band No.  band energies     occupation 
      1      -5.7258      2.00000
      2      -4.8196      2.00000
      3      -4.5867      2.00000
      4      -3.8179      2.00000
      5      -3.6879      2.00000
      6      -3.3786      2.00000
      7      -3.3188      2.00000
      8      -2.5316      2.00000
      9      -1.5831      2.00000
     10      -1.1396      2.00000
     11      -1.0605      2.00000
     12      -0.3182      2.00000
     13      -0.2669      2.00000
     14       0.3147      2.00000
     15       0.4588      2.00000
     16       1.3899      2.00000
     17       2.0727      2.00000
     18       2.2120      2.00000
     19       2.3196      2.00000
     20       2.4187      2.00000
     21       2.8208      2.00000
     22       2.8841      2.00000
     23       2.9825      2.00000
     24       3.2141      2.00000
     25       3.5029      2.00000
     26       3.5547      2.00000
     27       3.7778      2.00000
     28       3.8228      2.00000
     29       3.9405      2.00000
     30       4.0635      2.00000
     31       4.3210      2.00000
     32       5.3967      2.00000
     33       6.7816      0.00000
     34       7.4626      0.00000
     35       7.5290      0.00000
     36       7.6857      0.00000
     37       7.9250      0.00000
     38       8.1439      0.00000
     39       8.2911      0.00000
     40       8.5322      0.00000
     41       8.6025      0.00000
     42       8.6325      0.00000
     43       8.7257      0.00000
     44       8.7710      0.00000
     45       8.8264      0.00000
     46       8.9662      0.00000
     47       9.2047      0.00000
     48       9.2406      0.00000

 k-point    31 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.2170      2.00000
      2      -5.1916      2.00000
      3      -4.4239      2.00000
      4      -4.2416      2.00000
      5      -4.1539      2.00000
      6      -4.0002      2.00000
      7      -2.1125      2.00000
      8      -2.1059      2.00000
      9      -1.8822      2.00000
     10      -1.8443      2.00000
     11      -0.0533      2.00000
     12       0.1096      2.00000
     13       0.2672      2.00000
     14       0.2992      2.00000
     15       1.7458      2.00000
     16       1.7741      2.00000
     17       1.8002      2.00000
     18       1.8235      2.00000
     19       1.8728      2.00000
     20       1.9522      2.00000
     21       1.9821      2.00000
     22       2.0484      2.00000
     23       2.1336      2.00000
     24       2.2126      2.00000
     25       3.7128      2.00000
     26       3.7221      2.00000
     27       3.7800      2.00000
     28       3.8014      2.00000
     29       4.2554      2.00000
     30       4.3241      2.00000
     31       4.4054      2.00000
     32       4.5157      2.00000
     33       6.7188      0.00000
     34       6.7406      0.00000
     35       7.9265      0.00000
     36       7.9554      0.00000
     37       7.9980      0.00000
     38       8.0703      0.00000
     39       8.6645      0.00000
     40       8.7202      0.00000
     41       9.6776      0.00000
     42       9.7265      0.00000
     43       9.8780      0.00000
     44       9.9069      0.00000
     45      10.1715      0.00000
     46      10.2821      0.00000
     47      10.3720      0.00000
     48      10.4489      0.00000

 k-point    32 :       0.0000    0.5000    0.5000
  band No.  band energies     occupation 
      1      -5.3238      2.00000
      2      -5.0682      2.00000
      3      -4.3825      2.00000
      4      -4.2183      2.00000
      5      -4.1660      2.00000
      6      -4.0824      2.00000
      7      -2.1174      2.00000
      8      -2.0358      2.00000
      9      -1.9452      2.00000
     10      -1.8504      2.00000
     11       0.1119      2.00000
     12       0.1404      2.00000
     13       0.1701      2.00000
     14       0.1968      2.00000
     15       1.7457      2.00000
     16       1.8037      2.00000
     17       1.8213      2.00000
     18       1.8412      2.00000
     19       1.8591      2.00000
     20       1.9822      2.00000
     21       2.0066      2.00000
     22       2.0200      2.00000
     23       2.1554      2.00000
     24       2.1847      2.00000
     25       3.5903      2.00000
     26       3.6395      2.00000
     27       3.8054      2.00000
     28       3.9521      2.00000
     29       4.2245      2.00000
     30       4.2809      2.00000
     31       4.3958      2.00000
     32       4.5455      2.00000
     33       6.6633      0.00000
     34       6.7817      0.00000
     35       7.8567      0.00000
     36       7.9354      0.00000
     37       8.0440      0.00000
     38       8.1556      0.00000
     39       8.6979      0.00000
     40       8.7527      0.00000
     41       9.7362      0.00000
     42       9.7711      0.00000
     43       9.8214      0.00000
     44       9.8983      0.00000
     45      10.2150      0.00000
     46      10.2989      0.00000
     47      10.3346      0.00000
     48      10.3800      0.00000

 k-point    33 :       0.5000    0.0000    0.5000
  band No.  band energies     occupation 
      1      -5.3036      2.00000
      2      -5.0894      2.00000
      3      -4.4112      2.00000
      4      -4.2457      2.00000
      5      -4.1004      2.00000
      6      -4.0903      2.00000
      7      -2.0950      2.00000
      8      -1.9823      2.00000
      9      -1.9589      2.00000
     10      -1.9173      2.00000
     11       0.1378      2.00000
     12       0.1517      2.00000
     13       0.1647      2.00000
     14       0.1893      2.00000
     15       1.6600      2.00000
     16       1.7234      2.00000
     17       1.8165      2.00000
     18       1.8445      2.00000
     19       1.9170      2.00000
     20       1.9839      2.00000
     21       2.0153      2.00000
     22       2.0559      2.00000
     23       2.1720      2.00000
     24       2.2069      2.00000
     25       3.6406      2.00000
     26       3.6633      2.00000
     27       3.8209      2.00000
     28       3.8806      2.00000
     29       4.2283      2.00000
     30       4.3220      2.00000
     31       4.3787      2.00000
     32       4.4762      2.00000
     33       6.7024      0.00000
     34       6.7673      0.00000
     35       7.9167      0.00000
     36       7.9826      0.00000
     37       8.0293      0.00000
     38       8.1092      0.00000
     39       8.6839      0.00000
     40       8.7696      0.00000
     41       9.7313      0.00000
     42       9.7890      0.00000
     43       9.8418      0.00000
     44       9.8696      0.00000
     45      10.2053      0.00000
     46      10.2968      0.00000
     47      10.3376      0.00000
     48      10.4226      0.00000

 k-point    34 :      -0.2500    0.5000    0.2500
  band No.  band energies     occupation 
      1      -5.1568      2.00000
      2      -5.0103      2.00000
      3      -4.8241      2.00000
      4      -4.7365      2.00000
      5      -3.3645      2.00000
      6      -3.2527      2.00000
      7      -3.0489      2.00000
      8      -2.9550      2.00000
      9      -1.0854      2.00000
     10      -0.9989      2.00000
     11      -0.8326      2.00000
     12      -0.7509      2.00000
     13       1.0909      2.00000
     14       1.1612      2.00000
     15       1.3897      2.00000
     16       1.4094      2.00000
     17       1.4632      2.00000
     18       1.5510      2.00000
     19       1.5830      2.00000
     20       1.6279      2.00000
     21       2.7713      2.00000
     22       2.8580      2.00000
     23       2.9523      2.00000
     24       3.0245      2.00000
     25       3.0397      2.00000
     26       3.1077      2.00000
     27       3.1689      2.00000
     28       3.2559      2.00000
     29       4.0631      2.00000
     30       4.2107      2.00000
     31       4.3251      2.00000
     32       4.4254      2.00000
     33       7.8319      0.00000
     34       7.9382      0.00000
     35       8.0442      0.00000
     36       8.0726      0.00000
     37       8.2796      0.00000
     38       8.3261      0.00000
     39       8.5704      0.00000
     40       8.6840      0.00000
     41       9.2808      0.00000
     42       9.3285      0.00000
     43       9.3790      0.00000
     44       9.4596      0.00000
     45       9.7102      0.00000
     46       9.7364      0.00000
     47       9.8076      0.00000
     48       9.9310      0.00000

 k-point    35 :       0.2500   -0.2500    0.5000
  band No.  band energies     occupation 
      1      -5.1874      2.00000
      2      -4.9611      2.00000
      3      -4.8323      2.00000
      4      -4.7421      2.00000
      5      -3.3635      2.00000
      6      -3.2216      2.00000
      7      -3.1089      2.00000
      8      -2.9445      2.00000
      9      -1.0225      2.00000
     10      -0.9770      2.00000
     11      -0.8588      2.00000
     12      -0.8035      2.00000
     13       1.0963      2.00000
     14       1.2244      2.00000
     15       1.3248      2.00000
     16       1.4401      2.00000
     17       1.4705      2.00000
     18       1.5349      2.00000
     19       1.5670      2.00000
     20       1.6307      2.00000
     21       2.8103      2.00000
     22       2.8659      2.00000
     23       2.8975      2.00000
     24       2.9844      2.00000
     25       3.0648      2.00000
     26       3.1118      2.00000
     27       3.2023      2.00000
     28       3.2400      2.00000
     29       4.1130      2.00000
     30       4.2466      2.00000
     31       4.2836      2.00000
     32       4.3443      2.00000
     33       7.8778      0.00000
     34       7.9527      0.00000
     35       8.0298      0.00000
     36       8.1379      0.00000
     37       8.3033      0.00000
     38       8.4049      0.00000
     39       8.4767      0.00000
     40       8.6223      0.00000
     41       9.2400      0.00000
     42       9.3263      0.00000
     43       9.4167      0.00000
     44       9.4781      0.00000
     45       9.6774      0.00000
     46       9.7013      0.00000
     47       9.8601      0.00000
     48       9.9344      0.00000

 k-point    36 :       0.5000    0.2500   -0.2500
  band No.  band energies     occupation 
      1      -5.1575      2.00000
      2      -4.9807      2.00000
      3      -4.8359      2.00000
      4      -4.7643      2.00000
      5      -3.3573      2.00000
      6      -3.1847      2.00000
      7      -3.1066      2.00000
      8      -2.9626      2.00000
      9      -1.0553      2.00000
     10      -1.0202      2.00000
     11      -0.8431      2.00000
     12      -0.7467      2.00000
     13       1.0748      2.00000
     14       1.2454      2.00000
     15       1.3189      2.00000
     16       1.3616      2.00000
     17       1.4868      2.00000
     18       1.5261      2.00000
     19       1.5979      2.00000
     20       1.6590      2.00000
     21       2.7652      2.00000
     22       2.8310      2.00000
     23       2.9168      2.00000
     24       2.9880      2.00000
     25       3.0885      2.00000
     26       3.1515      2.00000
     27       3.1915      2.00000
     28       3.2778      2.00000
     29       4.0948      2.00000
     30       4.2070      2.00000
     31       4.2813      2.00000
     32       4.3988      2.00000
     33       7.8500      0.00000
     34       7.9357      0.00000
     35       8.0377      0.00000
     36       8.1378      0.00000
     37       8.2905      0.00000
     38       8.4098      0.00000
     39       8.5100      0.00000
     40       8.6118      0.00000
     41       9.2481      0.00000
     42       9.3201      0.00000
     43       9.3713      0.00000
     44       9.5138      0.00000
     45       9.6608      0.00000
     46       9.7666      0.00000
     47       9.8334      0.00000
     48       9.9265      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
 
 pseudopotential strength for first ion, spin component:            1
 18.452  25.745  -0.002  -0.001  -0.000  -0.004  -0.001  -0.001
 25.745  35.923  -0.003  -0.001  -0.000  -0.005  -0.001  -0.001
 -0.002  -0.003   4.183   0.000   0.000   7.795   0.000   0.000
 -0.001  -0.001   0.000   4.183  -0.000   0.000   7.795  -0.001
 -0.000  -0.000   0.000  -0.000   4.183   0.000  -0.001   7.795
 -0.004  -0.005   7.795   0.000   0.000  14.536   0.001   0.000
 -0.001  -0.001   0.000   7.795  -0.001   0.001  14.537  -0.001
 -0.001  -0.001   0.000  -0.001   7.795   0.000  -0.001  14.537
 total augmentation occupancy for first ion, spin component:            1
  5.536  -2.068  -0.233   0.085   0.127   0.078  -0.028  -0.043
 -2.068   0.889   0.106  -0.058  -0.070  -0.035   0.015   0.021
 -0.233   0.106   2.946   0.080   0.007  -0.666  -0.023  -0.003
  0.085  -0.058   0.080   2.926  -0.224  -0.023  -0.655   0.065
  0.127  -0.070   0.007  -0.224   2.830  -0.003   0.065  -0.623
  0.078  -0.035  -0.666  -0.023  -0.003   0.159   0.007   0.001
 -0.028   0.015  -0.023  -0.655   0.065   0.007   0.155  -0.018
 -0.043   0.021  -0.003   0.065  -0.623   0.001  -0.018   0.145


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


    CHARGE:  cpu time      0.2794: real time      0.2795
    FORLOC:  cpu time      0.0048: real time      0.0048
    FORNL :  cpu time      0.9451: real time      0.9453
    STRESS:  cpu time      2.0402: real time      2.0405
    FORCOR:  cpu time      0.0236: real time      0.0236
    FORHAR:  cpu time      0.0040: real time      0.0040
    MIXING:  cpu time      0.0393: real time      0.0393
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    26.34258    26.34258    26.34258
  Ewald    -604.48283  -605.99057  -601.73346     4.88984     3.10731    -1.08963
  Hartree    40.80407    40.95045    41.73902     0.25672     0.02096    -0.84742
  E(xc)    -202.05264  -202.02390  -202.06477    -0.04921    -0.03271    -0.00402
  Local    -237.33589  -236.07060  -240.98587    -4.74619    -2.94570     2.05643
  n-local   620.75090   620.22229   621.06035     1.16504     0.76084     0.07998
  augment   -93.33582   -93.30114   -93.35546    -0.05260    -0.03529     0.00340
  Kinetic   450.50398   450.61196   450.49074    -0.63166    -0.49205    -0.00499
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       1.19436     0.74107     1.49313     0.83192     0.38336     0.19375
  in kB       5.84938     3.62939     7.31262     4.07435     1.87750     0.94889
  external pressure =        5.60 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      3.97 kB
  total pressure  =      9.57 kB
  Total+kin.    13.393       5.906       9.412       4.682       1.568       1.305

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      550.00
  volume of cell :      327.14
      direct lattice vectors                 reciprocal lattice vectors
     0.000000000  5.468925913  5.468925913    -0.091425631  0.091425631  0.091425631
     5.468925913  0.000000000  5.468925913     0.091425631 -0.091425631  0.091425631
     5.468925913  5.468925913  0.000000000     0.091425631  0.091425631 -0.091425631

  length of vectors
     7.734229197  7.734229197  7.734229197     0.158353837  0.158353837  0.158353837


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.193E+01 -.892E+01 0.769E+00   -.147E+01 0.827E+01 -.585E+00   -.776E+00 0.208E+01 -.162E+00   0.479E-03 -.435E-03 -.494E-03
   0.808E+00 0.309E+01 0.108E+02   -.102E+01 -.302E+01 -.992E+01   -.236E+00 -.690E+00 -.232E+01   -.541E-03 -.266E-03 0.328E-03
   -.156E+01 -.165E+01 0.651E+00   0.944E+00 0.116E+01 -.580E+00   0.628E+00 0.106E+01 -.787E+00   -.301E-03 0.234E-03 -.218E-03
   -.107E+01 0.147E+01 -.459E+01   0.127E+01 -.133E+01 0.444E+01   -.111E+01 -.617E+00 0.683E+00   0.286E-03 -.892E-05 0.490E-03
   0.962E+01 0.100E+01 0.349E+01   -.893E+01 -.895E+00 -.339E+01   -.140E+01 -.360E+00 -.130E+01   0.423E-04 0.147E-03 0.246E-04
   -.243E+01 -.261E+01 -.203E+01   0.207E+01 0.266E+01 0.187E+01   0.809E+00 0.880E-01 0.547E+00   -.772E-04 0.335E-03 -.471E-03
   -.891E+01 -.220E+01 -.794E+01   0.821E+01 0.199E+01 0.732E+01   0.220E+01 0.648E+00 0.159E+01   -.419E-03 -.476E-04 0.461E-03
   0.235E+01 0.955E+01 0.198E+01   -.197E+01 -.863E+01 -.201E+01   -.401E+00 -.236E+01 0.783E-01   0.398E-03 -.724E-04 -.253E-04
   0.332E+01 0.943E+00 0.363E+01   -.268E+01 -.978E+00 -.328E+01   -.385E+00 0.793E-01 0.205E-01   0.215E-03 -.533E-03 0.248E-03
   -.749E+01 -.379E+01 0.417E+00   0.699E+01 0.367E+01 -.541E+00   0.209E+01 0.893E+00 0.203E+00   -.537E-03 0.477E-03 0.775E-03
   -.351E+01 0.232E+01 -.726E+01   0.300E+01 -.190E+01 0.653E+01   0.356E+00 -.177E+01 0.123E+01   0.177E-03 0.417E-03 -.157E-03
   -.262E+01 0.398E+00 0.266E+01   0.224E+01 -.270E+00 -.249E+01   0.895E+00 0.429E+00 -.347E+00   -.507E-03 -.487E-03 -.290E-03
   0.368E+01 -.101E+02 -.342E+01   -.367E+01 0.901E+01 0.312E+01   -.111E+01 0.215E+01 0.375E+00   0.727E-04 0.299E-04 0.205E-03
   0.113E+02 0.350E+01 0.583E+01   -.103E+02 -.323E+01 -.513E+01   -.222E+01 -.724E+00 -.729E+00   0.299E-03 0.368E-03 -.528E-03
   0.400E+01 0.743E+01 -.320E+01   -.334E+01 -.642E+01 0.308E+01   -.133E+01 -.190E+01 0.840E+00   -.153E-03 0.131E-03 -.134E-03
   -.951E+01 -.439E+00 -.180E+01   0.864E+01 -.985E-01 0.156E+01   0.211E+01 0.101E+01 0.488E-01   0.585E-03 -.176E-03 -.108E-03
 -----------------------------------------------------------------------------------------------
   -.109E+00 -.155E-01 0.254E-01   0.533E-14 -.960E-14 0.222E-15   0.109E+00 0.154E-01 -.255E-01   0.171E-04 0.112E-03 0.106E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.49677     10.79501      5.46651        -0.320583      1.425307      0.020705
      5.50067      8.18631      2.78287        -0.446649     -0.616761     -1.405919
      8.27755      5.47256      2.83891         0.014027      0.579624     -0.715994
      2.81199      2.76933      5.48751        -0.909628     -0.473584      0.530877
      2.76549      2.75242      0.14349        -0.698180     -0.254599     -1.198520
      8.14386      5.42762      8.19902         0.449561      0.139385      0.383003
      5.45276      8.17917      8.16684         1.500443      0.435211      0.969408
      5.43311      5.58481      5.42892        -0.023710     -1.431281      0.053335
      1.36687      1.27729      1.38095         0.259324      0.043876      0.375862
      1.30983      3.98723      4.11901         1.587283      0.769903      0.080026
      4.17745      1.46491      4.12774        -0.156461     -1.352204      0.506835
      4.11846      4.10792      6.88816         0.511838      0.556032     -0.180760
      4.17650      4.04402      1.41434        -1.104753      1.041547      0.075141
      4.10184      6.91932      4.10262        -1.229994     -0.456768     -0.024278
      6.89029      4.16942      4.11001        -0.672098     -0.881671      0.723811
      6.76674      6.80036      6.83432         1.239755      0.475978     -0.193614
 -----------------------------------------------------------------------------------
    total drift:                                0.000174     -0.000004     -0.000080


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -85.98192726 eV

  energy  without entropy=      -85.98192726  energy(sigma->0) =      -85.98192726
 d Force = 0.6566610E-03[-0.578E-02, 0.709E-02]  d Energy = 0.4128407E-02-0.347E-02
 d Force = 0.1108610E+00[ 0.518E-01, 0.170E+00]  d Ewald  = 0.1821407E+00-0.713E-01
 


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


    POTLOK:  cpu time      0.3906: real time      0.3906


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


    MLFFLR:  cpu time      0.2460: real time      0.2476
           RANDOM_SEED =             77123               96                0
   IONSTEP:  cpu time      0.0001: real time      0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -85.981927  see above
  kinetic energy EKIN   =         1.211831
  kin. lattice  EKIN_LAT=         0.000000  (temperature  625.01 K)
  nose potential ES     =         0.007025
  nose kinetic   EPS    =         0.000747
  ---------------------------------------------------
  total energy   ETOTAL =       -84.762325 eV

  maximum distance moved by ions :      0.22E-02

     LOOP+:  cpu time     32.3872: real time     32.3971


--------------------------------------- Ionic step       17  -------------------------------------------


      MLFF:  cpu time      0.0132: real time      0.0137
  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:      1.12514     0.77318     1.41141     0.83329     0.62075     0.33396
  in kB       5.51037     3.78667     6.91241     4.08102     3.04011     1.63556
  external pressure =        5.40 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      3.95 kB
  total pressure  =      9.35 kB
  Total+kin.    13.071       5.968       9.014       4.648       2.695       1.876
  volume of cell :      327.14
      direct lattice vectors                 reciprocal lattice vectors
     0.000000000  5.468925913  5.468925913    -0.091425631  0.091425631  0.091425631
     5.468925913  0.000000000  5.468925913     0.091425631 -0.091425631  0.091425631
     5.468925913  5.468925913  0.000000000     0.091425631  0.091425631 -0.091425631

  length of vectors
     7.734229197  7.734229197  7.734229197     0.158353837  0.158353837  0.158353837


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      5.49111     10.79584      5.46818        -0.254222      1.320949     -0.074750
      5.50929      8.19307      2.77609        -0.582146     -0.747570     -1.341642
      8.28560      5.47407      2.84021        -0.123503      0.593137     -0.729588
      2.80761      2.76912      5.48596        -0.835373     -0.473394      0.617738
      2.76754      2.75256      0.14900        -0.731200     -0.298590     -1.262176
      8.13772      5.42360      8.20049         0.474323      0.188458      0.329529
      5.46248      8.17916      8.16718         1.336659      0.481889      1.038186
      5.43178      5.58162      5.42799        -0.054072     -1.387534      0.036446
      1.35848      1.27612      1.37525         0.401062      0.045270      0.445915
      1.31461      3.98011      4.11777         1.489067      0.911640      0.156488
      4.17771      1.46682      4.13143        -0.102148     -1.320987      0.456611
      4.12131      4.11018      6.88966         0.471492      0.509643     -0.247492
      4.17893      4.04193      1.41678        -1.128751      1.048201      0.132799
      4.10062      6.91903      4.10072        -1.191945     -0.392840     -0.071339
      6.88802      4.17082      4.11101        -0.551439     -0.862405      0.709782
      6.75735      6.80365      6.83350         1.382196      0.384133     -0.196507
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =       -85.97641318 eV

  ML energy  without entropy=      -85.97641318  ML energy(sigma->0) =      -85.97641318

 d Force =-0.2343221E-02[-0.863E-02, 0.395E-02]  d Energy =-0.5514077E-02 0.317E-02
 d Force = 0.1009949E+00[ 0.101E+00, 0.101E+00]  d Ewald  = 0.0000000E+00 0.101E+00
           RANDOM_SEED =             77123               96                0
   IONSTEP:  cpu time      0.0002: real time      0.0005

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -85.976413  see above
  kinetic energy EKIN   =         1.202090
  kin. lattice  EKIN_LAT=         0.000000  (temperature  619.98 K)
  nose potential ES     =         0.014139
  nose kinetic   EPS    =         0.001027
  ---------------------------------------------------
  total energy   ETOTAL =       -84.759156 eV

     LOOP+:  cpu time      0.0133: real time      0.0140


--------------------------------------- Ionic step       18  -------------------------------------------


      MLFF:  cpu time      0.0131: real time      0.0135
  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:      1.06120     0.71886     1.35164     0.79079     0.85294     0.44512
  in kB       5.19724     3.52062     6.61964     3.87289     4.17729     2.17998
  external pressure =        5.11 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      3.91 kB
  total pressure  =      9.02 kB
  Total+kin.    12.725       5.615       8.726       4.414       3.797       2.318
  volume of cell :      327.14
      direct lattice vectors                 reciprocal lattice vectors
     0.000000000  5.468925913  5.468925913    -0.091425631  0.091425631  0.091425631
     5.468925913  0.000000000  5.468925913     0.091425631 -0.091425631  0.091425631
     5.468925913  5.468925913  0.000000000     0.091425631  0.091425631 -0.091425631

  length of vectors
     7.734229197  7.734229197  7.734229197     0.158353837  0.158353837  0.158353837


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      5.48539     10.79713      5.46982        -0.191072      1.221515     -0.171426
      0.04876      2.73063      2.76887        -0.721033     -0.874790     -1.271005
      8.29357      5.47579      2.84126        -0.259258      0.587216     -0.727100
      2.80296      2.76876      5.48463        -0.750900     -0.474317      0.708030
      2.76933      2.75259      0.15405        -0.762835     -0.326085     -1.323056
      8.13177      5.41966      8.20208         0.515798      0.248930      0.281710
      5.47263      8.17930      8.16786         1.179934      0.523594      1.114871
      5.43043      5.57797      5.42708        -0.093332     -1.325987      0.009545
      1.35025      1.27497      1.36972         0.535075      0.043453      0.508138
      1.31988      3.97333      4.11658         1.383411      1.051256      0.234425
      4.17794      1.46827      4.13527        -0.061299     -1.280573      0.397649
      4.12431      4.11261      6.89108         0.423027      0.469595     -0.301416
      4.18096      4.04022      1.41925        -1.140185      1.046343      0.182307
      4.09899      6.91859      4.09881        -1.130674     -0.340582     -0.108645
      6.88557      4.17191      4.11225        -0.425165     -0.841942      0.690119
      6.74847      6.80705      6.83261         1.498509      0.272373     -0.224146
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =       -85.97109725 eV

  ML energy  without entropy=      -85.97109725  ML energy(sigma->0) =      -85.97109725

 d Force =-0.5300458E-02[-0.116E-01, 0.961E-03]  d Energy =-0.5315936E-02 0.155E-04
 d Force = 0.1494959E+00[ 0.149E+00, 0.149E+00]  d Ewald  = 0.0000000E+00 0.149E+00
           RANDOM_SEED =             77123               96                0
   IONSTEP:  cpu time      0.0001: real time      0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -85.971097  see above
  kinetic energy EKIN   =         1.188461
  kin. lattice  EKIN_LAT=         0.000000  (temperature  612.95 K)
  nose potential ES     =         0.022239
  nose kinetic   EPS    =         0.001265
  ---------------------------------------------------
  total energy   ETOTAL =       -84.759133 eV

     LOOP+:  cpu time      0.0133: real time      0.0137


--------------------------------------- Ionic step       19  -------------------------------------------


      MLFF:  cpu time      0.0131: real time      0.0136
  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:      0.99222     0.67052     1.29851     0.73615     1.07411     0.54661
  in kB       4.85942     3.28388     6.35944     3.60529     5.26047     2.67703
  external pressure =        4.83 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      3.86 kB
  total pressure  =      8.69 kB
  Total+kin.    12.307       5.296       8.476       4.137       4.847       2.733
  volume of cell :      327.14
      direct lattice vectors                 reciprocal lattice vectors
     0.000000000  5.468925913  5.468925913    -0.091425631  0.091425631  0.091425631
     5.468925913  0.000000000  5.468925913     0.091425631 -0.091425631  0.091425631
     5.468925913  5.468925913  0.000000000     0.091425631  0.091425631 -0.091425631

  length of vectors
     7.734229197  7.734229197  7.734229197     0.158353837  0.158353837  0.158353837


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      5.47962     10.79884      5.47139        -0.130013      1.118187     -0.262430
      0.05687      2.73679      2.76124        -0.847941     -0.988720     -1.191953
      8.30143      5.47769      2.84206        -0.392528      0.574164     -0.718301
      2.79807      2.76823      5.48355        -0.659907     -0.476426      0.795471
      2.77085      2.75252      0.15863        -0.790831     -0.351187     -1.376150
      8.12601      5.41582      8.20376         0.556361      0.309615      0.233675
      5.48314      8.17963      8.16893         1.015113      0.566249      1.186279
      5.42906      5.57387      5.42617        -0.130802     -1.254846     -0.015915
      1.34224      1.27383      1.36439         0.664296      0.045240      0.564160
      1.32561      3.96693      4.11548         1.266215      1.178651      0.301338
      4.17815      1.46928      4.13923        -0.021220     -1.232602      0.337930
      4.12745      4.11519      6.89238         0.371522      0.427067     -0.353255
      4.18259      4.03887      1.42178        -1.143888      1.036318      0.230538
      4.09699      6.91804      4.09687        -1.065559     -0.292653     -0.142134
      6.88299      4.17271      4.11372        -0.295429     -0.816948      0.666055
      6.74014      6.81053      6.83165         1.604612      0.157891     -0.255310
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =       -85.96291783 eV

  ML energy  without entropy=      -85.96291783  ML energy(sigma->0) =      -85.96291783

 d Force =-0.8163481E-02[-0.143E-01,-0.202E-02]  d Energy =-0.8179416E-02 0.159E-04
 d Force = 0.1970086E+00[ 0.197E+00, 0.197E+00]  d Ewald  = 0.0000000E+00 0.197E+00
           RANDOM_SEED =             77123               96                0
   IONSTEP:  cpu time      0.0001: real time      0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -85.962918  see above
  kinetic energy EKIN   =         1.171423
  kin. lattice  EKIN_LAT=         0.000000  (temperature  604.17 K)
  nose potential ES     =         0.030989
  nose kinetic   EPS    =         0.001404
  ---------------------------------------------------
  total energy   ETOTAL =       -84.759102 eV

     LOOP+:  cpu time      0.0133: real time      0.0138


--------------------------------------- Ionic step       20  -------------------------------------------


      MLFF:  cpu time      0.0134: real time      0.0139
    WAVPRE:  cpu time      0.2028: real time      0.2029
    FEWALD:  cpu time      0.0108: real time      0.0108
    ORTHCH:  cpu time      0.4110: real time      0.4111
  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:      0.91740     0.62867     1.25290     0.67030     1.28093     0.63726
  in kB       4.49298     3.07889     6.13608     3.28280     6.27336     3.12096
  external pressure =        4.57 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      3.80 kB
  total pressure  =      8.37 kB
  Total+kin.    11.815       5.017       8.271       3.820       5.832       3.115
  volume of cell :      327.14
      direct lattice vectors                 reciprocal lattice vectors
     0.000000000  5.468925913  5.468925913    -0.091425631  0.091425631  0.091425631
     5.468925913  0.000000000  5.468925913     0.091425631 -0.091425631  0.091425631
     5.468925913  5.468925913  0.000000000     0.091425631  0.091425631 -0.091425631

  length of vectors
     7.734229197  7.734229197  7.734229197     0.158353837  0.158353837  0.158353837


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      5.47383     10.80092      5.47286        -0.071436      1.011749     -0.346566
      0.06466      2.74259      2.75324        -0.961360     -1.088136     -1.104314
      2.84020      0.01086      2.84261        -0.522216      0.554934     -0.704137
      2.79298      2.76754      5.48274        -0.563131     -0.479857      0.879283
      2.77210      2.75232      0.16272        -0.814717     -0.373437     -1.421280
      8.12046      5.41210      8.20551         0.595999      0.370308      0.185621
      5.49397      8.18015      8.17040         0.844150      0.608706      1.250979
      5.42765      5.56936      5.42526        -0.166156     -1.174464     -0.039830
      1.33449      1.27272      1.35927         0.787965      0.049713      0.613855
      1.33176      3.96096      4.11448         1.138050      1.292530      0.356059
      4.17835      1.46986      4.14329         0.017298     -1.177518      0.278079
      4.13070      4.11791      6.89356         0.317195      0.382431     -0.402282
      4.18383      4.03788      1.42438        -1.140238      1.018582      0.276718
      4.09463      6.91740      4.09488        -0.997574     -0.249457     -0.171669
      6.88031      4.17323      4.11541        -0.163285     -0.788016      0.638490
      6.73239      6.81406      6.83061         1.699457      0.041934     -0.289007
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =       -85.95214876 eV

  ML energy  without entropy=      -85.95214876  ML energy(sigma->0) =      -85.95214876



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


    POTLOK:  cpu time      0.0218: real time      0.0218
    SETDIJ:  cpu time      0.3599: real time      0.3599
     EDDAV:  cpu time      1.8843: real time      1.8846
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      2.2671: real time      2.2675

 eigenvalue-minimisations  :  3472
 total energy-change (2. order) : 0.4442851E-01  (-0.2935446E+00)
 number of electron      64.0000001 magnetization 
 augmentation part       -3.6729432 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        26.34258282
  Ewald energy   TEWEN  =     -1812.57705156
  -Hartree energ DENC   =      -123.30038291
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -144.49107461
  PAW double counting   =      6683.23794170    -6403.41816580
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        39.20514548
  atomic energy  EATOM  =      1649.06350649
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -85.93749840 eV

  energy without entropy =      -85.93749839  energy(sigma->0) =      -85.93749839


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




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


     EDDAV:  cpu time      2.3130: real time      2.3135
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      2.3142: real time      2.3147

 eigenvalue-minimisations  :  4536
 total energy-change (2. order) :-0.2241959E-01  (-0.2241878E-01)
 number of electron      64.0000001 magnetization 
 augmentation part       -3.6729432 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        26.34258282
  Ewald energy   TEWEN  =     -1812.57705156
  -Hartree energ DENC   =      -123.30038291
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -144.49107461
  PAW double counting   =      6683.23794170    -6403.41816580
  entropy T*S    EENTRO =        -0.00000001
  eigenvalues    EBANDS =        39.18272589
  atomic energy  EATOM  =      1649.06350649
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -85.95991798 eV

  energy without entropy =      -85.95991798  energy(sigma->0) =      -85.95991798


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




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


     EDDAV:  cpu time      2.2384: real time      2.2389
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      2.2395: real time      2.2401

 eigenvalue-minimisations  :  4384
 total energy-change (2. order) :-0.4162376E-03  (-0.4162360E-03)
 number of electron      64.0000001 magnetization 
 augmentation part       -3.6729432 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        26.34258282
  Ewald energy   TEWEN  =     -1812.57705156
  -Hartree energ DENC   =      -123.30038291
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -144.49107461
  PAW double counting   =      6683.23794170    -6403.41816580
  entropy T*S    EENTRO =        -0.00000001
  eigenvalues    EBANDS =        39.18230965
  atomic energy  EATOM  =      1649.06350649
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -85.96033422 eV

  energy without entropy =      -85.96033422  energy(sigma->0) =      -85.96033422


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




--------------------------------------- Iteration     20(   4)  ---------------------------------------


     EDDAV:  cpu time      2.2555: real time      2.2560
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      2.2568: real time      2.2573

 eigenvalue-minimisations  :  4408
 total energy-change (2. order) :-0.1090208E-04  (-0.1090221E-04)
 number of electron      64.0000001 magnetization 
 augmentation part       -3.6729432 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        26.34258282
  Ewald energy   TEWEN  =     -1812.57705156
  -Hartree energ DENC   =      -123.30038291
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -144.49107461
  PAW double counting   =      6683.23794170    -6403.41816580
  entropy T*S    EENTRO =        -0.00000001
  eigenvalues    EBANDS =        39.18229875
  atomic energy  EATOM  =      1649.06350649
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -85.96034512 eV

  energy without entropy =      -85.96034512  energy(sigma->0) =      -85.96034512


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




--------------------------------------- Iteration     20(   5)  ---------------------------------------


     EDDAV:  cpu time      1.9471: real time      1.9475
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1961: real time      0.1962
    MIXING:  cpu time      0.0283: real time      0.0283
    --------------------------------------------
      LOOP:  cpu time      2.1727: real time      2.1731

 eigenvalue-minimisations  :  3600
 total energy-change (2. order) :-0.3884253E-06  (-0.3883731E-06)
 number of electron      64.0000000 magnetization 
 augmentation part       -3.6727545 magnetization 

 Broyden mixing:
  rms(total) = 0.57613E-01    rms(broyden)= 0.57612E-01
  rms(prec ) = 0.92241E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        26.34258282
  Ewald energy   TEWEN  =     -1812.57705156
  -Hartree energ DENC   =      -123.30038291
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -144.49107461
  PAW double counting   =      6683.23794170    -6403.41816580
  entropy T*S    EENTRO =        -0.00000001
  eigenvalues    EBANDS =        39.18229836
  atomic energy  EATOM  =      1649.06350649
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -85.96034551 eV

  energy without entropy =      -85.96034551  energy(sigma->0) =      -85.96034551


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




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


    POTLOK:  cpu time      0.0213: real time      0.0214
    SETDIJ:  cpu time      0.3619: real time      0.3625
     EDDAV:  cpu time      2.0959: real time      2.0962
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.2030: real time      0.2030
    MIXING:  cpu time      0.0286: real time      0.0286
    --------------------------------------------
      LOOP:  cpu time      2.7119: real time      2.7129

 eigenvalue-minimisations  :  4000
 total energy-change (2. order) : 0.5026451E-02  (-0.8114347E-03)
 number of electron      64.0000000 magnetization 
 augmentation part       -3.6728842 magnetization 

 Broyden mixing:
  rms(total) = 0.30598E-01    rms(broyden)= 0.30598E-01
  rms(prec ) = 0.45336E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9658
  1.9658

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        26.34258282
  Ewald energy   TEWEN  =     -1812.57705156
  -Hartree energ DENC   =      -123.26950379
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -144.49600607
  PAW double counting   =      6676.44262044    -6396.61842053
  entropy T*S    EENTRO =        -0.00000001
  eigenvalues    EBANDS =        39.15695315
  atomic energy  EATOM  =      1649.06350649
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -85.95531906 eV

  energy without entropy =      -85.95531905  energy(sigma->0) =      -85.95531906


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




--------------------------------------- Iteration     20(   7)  ---------------------------------------


    POTLOK:  cpu time      0.0209: real time      0.0210
    SETDIJ:  cpu time      0.3596: real time      0.3596
     EDDAV:  cpu time      2.2298: real time      2.2307
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1965: real time      0.1965
    MIXING:  cpu time      0.0287: real time      0.0287
    --------------------------------------------
      LOOP:  cpu time      2.8367: real time      2.8378

 eigenvalue-minimisations  :  4344
 total energy-change (2. order) : 0.4060964E-03  (-0.6459649E-03)
 number of electron      64.0000000 magnetization 
 augmentation part       -3.6730494 magnetization 

 Broyden mixing:
  rms(total) = 0.10356E-01    rms(broyden)= 0.10356E-01
  rms(prec ) = 0.14765E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6146
  0.9957  2.2335

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        26.34258282
  Ewald energy   TEWEN  =     -1812.57705156
  -Hartree energ DENC   =      -123.24033810
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -144.50056050
  PAW double counting   =      6669.20582090    -6389.37730772
  entropy T*S    EENTRO =        -0.00000001
  eigenvalues    EBANDS =        39.12843471
  atomic energy  EATOM  =      1649.06350649
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -85.95491296 eV

  energy without entropy =      -85.95491296  energy(sigma->0) =      -85.95491296


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




--------------------------------------- Iteration     20(   8)  ---------------------------------------


    POTLOK:  cpu time      0.0208: real time      0.0209
    SETDIJ:  cpu time      0.3602: real time      0.3602
     EDDAV:  cpu time      2.1539: real time      2.1542
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.2041: real time      0.2041
    MIXING:  cpu time      0.0291: real time      0.0291
    --------------------------------------------
      LOOP:  cpu time      2.7692: real time      2.7697

 eigenvalue-minimisations  :  4144
 total energy-change (2. order) :-0.7605159E-04  (-0.1123763E-03)
 number of electron      64.0000000 magnetization 
 augmentation part       -3.6730575 magnetization 

 Broyden mixing:
  rms(total) = 0.67250E-02    rms(broyden)= 0.67250E-02
  rms(prec ) = 0.77190E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5695
  2.4532  1.1277  1.1277

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        26.34258282
  Ewald energy   TEWEN  =     -1812.57705156
  -Hartree energ DENC   =      -123.23194546
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -144.50183373
  PAW double counting   =      6666.50652663    -6386.67705202
  entropy T*S    EENTRO =        -0.00000001
  eigenvalues    EBANDS =        39.12027781
  atomic energy  EATOM  =      1649.06350649
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -85.95498902 eV

  energy without entropy =      -85.95498901  energy(sigma->0) =      -85.95498901


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




--------------------------------------- Iteration     20(   9)  ---------------------------------------


    POTLOK:  cpu time      0.0212: real time      0.0213
    SETDIJ:  cpu time      0.3602: real time      0.3602
     EDDAV:  cpu time      2.2784: real time      2.2787
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1968: real time      0.1968
    MIXING:  cpu time      0.0294: real time      0.0294
    --------------------------------------------
      LOOP:  cpu time      2.8872: real time      2.8876

 eigenvalue-minimisations  :  4456
 total energy-change (2. order) :-0.1431144E-04  (-0.6004570E-05)
 number of electron      64.0000000 magnetization 
 augmentation part       -3.6730623 magnetization 

 Broyden mixing:
  rms(total) = 0.19958E-02    rms(broyden)= 0.19958E-02
  rms(prec ) = 0.25766E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6345
  2.5041  1.1825  1.1825  1.6689

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        26.34258282
  Ewald energy   TEWEN  =     -1812.57705156
  -Hartree energ DENC   =      -123.22778586
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -144.50250310
  PAW double counting   =      6665.11446681    -6385.28451415
  entropy T*S    EENTRO =        -0.00000001
  eigenvalues    EBANDS =        39.11629524
  atomic energy  EATOM  =      1649.06350649
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -85.95500333 eV

  energy without entropy =      -85.95500332  energy(sigma->0) =      -85.95500332


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




--------------------------------------- Iteration     20(  10)  ---------------------------------------


    POTLOK:  cpu time      0.0208: real time      0.0208
    SETDIJ:  cpu time      0.3634: real time      0.3634
     EDDAV:  cpu time      2.1520: real time      2.1523
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1970: real time      0.1970
    MIXING:  cpu time      0.0295: real time      0.0296
    --------------------------------------------
      LOOP:  cpu time      2.7638: real time      2.7643

 eigenvalue-minimisations  :  4136
 total energy-change (2. order) : 0.1692039E-05  (-0.1294595E-05)
 number of electron      64.0000000 magnetization 
 augmentation part       -3.6730603 magnetization 

 Broyden mixing:
  rms(total) = 0.75462E-03    rms(broyden)= 0.75462E-03
  rms(prec ) = 0.86296E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6620
  2.6138  2.1801  1.3207  1.0977  1.0977

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        26.34258282
  Ewald energy   TEWEN  =     -1812.57705156
  -Hartree energ DENC   =      -123.22710796
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -144.50261146
  PAW double counting   =      6664.81854187    -6384.98865635
  entropy T*S    EENTRO =        -0.00000001
  eigenvalues    EBANDS =        39.11579451
  atomic energy  EATOM  =      1649.06350649
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -85.95500163 eV

  energy without entropy =      -85.95500163  energy(sigma->0) =      -85.95500163


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




--------------------------------------- Iteration     20(  11)  ---------------------------------------


    POTLOK:  cpu time      0.0210: real time      0.0210
    SETDIJ:  cpu time      0.3613: real time      0.3614
     EDDAV:  cpu time      1.8120: real time      1.8122
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      2.1954: real time      2.1958

 eigenvalue-minimisations  :  3216
 total energy-change (2. order) :-0.5664318E-06  (-0.3201467E-06)
 number of electron      64.0000000 magnetization 
 augmentation part       -3.6730603 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        26.34258282
  Ewald energy   TEWEN  =     -1812.57705156
  -Hartree energ DENC   =      -123.22672898
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -144.50265970
  PAW double counting   =      6664.73268794    -6384.90283380
  entropy T*S    EENTRO =        -0.00000001
  eigenvalues    EBANDS =        39.11549460
  atomic energy  EATOM  =      1649.06350649
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -85.95500220 eV

  energy without entropy =      -85.95500220  energy(sigma->0) =      -85.95500220


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




 average (electrostatic) potential at core
  the test charge radii are     0.9892
  (the norm of the test charge is              1.0000)
       1 -83.6270       2 -83.4862       3 -83.4126       4 -83.5855       5 -83.4132
       6 -83.5651       7 -83.5246       8 -83.3845       9 -83.5065      10 -83.5292
      11 -83.5866      12 -83.5228      13 -83.4865      14 -83.4048      15 -83.4677
      16 -83.4901
 
 
 
 E-fermi :   5.9202     XC(G=0):  -9.3296     alpha+bet :-11.7304

 val. band max:        5.7468877783   @ k =   0.0000   0.0000   0.0000
 cond. band min:       6.0934320495   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      0.3465442711
 Fermi energy:         5.9201689375

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.2432      2.00000
      2      -4.1761      2.00000
      3      -3.9958      2.00000
      4      -3.8894      2.00000
      5      -3.7922      2.00000
      6      -2.3113      2.00000
      7      -2.2693      2.00000
      8      -2.1799      2.00000
      9      -2.1659      2.00000
     10      -2.0249      2.00000
     11      -1.9506      2.00000
     12      -1.3466      2.00000
     13      -1.2426      2.00000
     14      -1.1589      2.00000
     15      -1.1061      2.00000
     16       2.7325      2.00000
     17       2.7394      2.00000
     18       2.7693      2.00000
     19       2.8341      2.00000
     20       2.8538      2.00000
     21       2.8891      2.00000
     22       4.2264      2.00000
     23       4.2713      2.00000
     24       4.3308      2.00000
     25       4.3766      2.00000
     26       4.4506      2.00000
     27       4.5280      2.00000
     28       4.5953      2.00000
     29       4.6954      2.00000
     30       5.5526      2.00000
     31       5.6470      2.00000
     32       5.7469      2.00000
     33       6.0934      0.00000
     34       6.2640      0.00000
     35       6.2840      0.00000
     36       6.3458      0.00000
     37       6.4108      0.00000
     38       6.5845      0.00000
     39       7.0488      0.00000
     40       7.0759      0.00000
     41       7.1059      0.00000
     42       7.1220      0.00000
     43       8.0857      0.00000
     44       8.1599      0.00000
     45       8.2059      0.00000
     46       8.6892      0.00000
     47       8.7934      0.00000
     48       8.8372      0.00000

 k-point     2 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.0455      2.00000
      2      -4.6210      2.00000
      3      -3.9890      2.00000
      4      -3.8404      2.00000
      5      -3.7938      2.00000
      6      -3.0524      2.00000
      7      -2.9886      2.00000
      8      -2.8078      2.00000
      9      -1.3401      2.00000
     10      -1.2767      2.00000
     11      -1.1820      2.00000
     12      -1.1215      2.00000
     13      -0.9267      2.00000
     14      -0.7833      2.00000
     15      -0.2314      2.00000
     16       2.1677      2.00000
     17       2.2272      2.00000
     18       2.2597      2.00000
     19       2.9267      2.00000
     20       2.9770      2.00000
     21       2.9908      2.00000
     22       3.2895      2.00000
     23       3.3579      2.00000
     24       3.4321      2.00000
     25       3.9844      2.00000
     26       4.0729      2.00000
     27       4.1126      2.00000
     28       4.1473      2.00000
     29       4.5205      2.00000
     30       4.6790      2.00000
     31       5.3375      2.00000
     32       5.4759      2.00000
     33       6.4135      0.00000
     34       6.5186      0.00000
     35       6.5508      0.00000
     36       7.1108      0.00000
     37       7.4479      0.00000
     38       7.5528      0.00000
     39       7.6396      0.00000
     40       7.7493      0.00000
     41       7.7743      0.00000
     42       7.8157      0.00000
     43       8.0500      0.00000
     44       8.4981      0.00000
     45       8.5982      0.00000
     46       9.0007      0.00000
     47       9.0498      0.00000
     48       9.0924      0.00000

 k-point     3 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -6.0473      2.00000
      2      -4.6164      2.00000
      3      -4.0437      2.00000
      4      -3.8499      2.00000
      5      -3.7065      2.00000
      6      -3.0898      2.00000
      7      -2.9757      2.00000
      8      -2.7771      2.00000
      9      -1.3784      2.00000
     10      -1.3065      2.00000
     11      -1.2035      2.00000
     12      -1.0792      2.00000
     13      -0.9138      2.00000
     14      -0.8573      2.00000
     15      -0.1865      2.00000
     16       2.1970      2.00000
     17       2.2248      2.00000
     18       2.3201      2.00000
     19       2.8945      2.00000
     20       2.9522      2.00000
     21       3.0065      2.00000
     22       3.2628      2.00000
     23       3.4116      2.00000
     24       3.5271      2.00000
     25       4.0053      2.00000
     26       4.0336      2.00000
     27       4.0812      2.00000
     28       4.1928      2.00000
     29       4.5566      2.00000
     30       4.5889      2.00000
     31       5.3116      2.00000
     32       5.3895      2.00000
     33       6.3752      0.00000
     34       6.4609      0.00000
     35       6.6160      0.00000
     36       7.1083      0.00000
     37       7.4153      0.00000
     38       7.5545      0.00000
     39       7.6748      0.00000
     40       7.7302      0.00000
     41       7.7600      0.00000
     42       7.8349      0.00000
     43       8.0211      0.00000
     44       8.5539      0.00000
     45       8.6439      0.00000
     46       9.0007      0.00000
     47       9.0511      0.00000
     48       9.0915      0.00000

 k-point     4 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1      -6.0460      2.00000
      2      -4.6303      2.00000
      3      -3.9555      2.00000
      4      -3.8976      2.00000
      5      -3.7410      2.00000
      6      -3.0512      2.00000
      7      -2.9705      2.00000
      8      -2.8478      2.00000
      9      -1.3352      2.00000
     10      -1.2843      2.00000
     11      -1.2179      2.00000
     12      -1.0503      2.00000
     13      -0.9258      2.00000
     14      -0.8571      2.00000
     15      -0.2017      2.00000
     16       2.1927      2.00000
     17       2.2293      2.00000
     18       2.2893      2.00000
     19       2.9034      2.00000
     20       2.9549      2.00000
     21       3.0029      2.00000
     22       3.2868      2.00000
     23       3.3870      2.00000
     24       3.4688      2.00000
     25       3.9552      2.00000
     26       4.0476      2.00000
     27       4.1258      2.00000
     28       4.1721      2.00000
     29       4.5135      2.00000
     30       4.6468      2.00000
     31       5.3110      2.00000
     32       5.4293      2.00000
     33       6.4034      0.00000
     34       6.4803      0.00000
     35       6.6089      0.00000
     36       7.0991      0.00000
     37       7.4666      0.00000
     38       7.5403      0.00000
     39       7.6425      0.00000
     40       7.6915      0.00000
     41       7.8179      0.00000
     42       7.8603      0.00000
     43       8.0827      0.00000
     44       8.5078      0.00000
     45       8.6222      0.00000
     46       8.9879      0.00000
     47       9.0447      0.00000
     48       9.0908      0.00000

 k-point     5 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1      -6.0499      2.00000
      2      -4.5662      2.00000
      3      -4.0427      2.00000
      4      -3.8775      2.00000
      5      -3.7538      2.00000
      6      -3.0447      2.00000
      7      -2.9951      2.00000
      8      -2.8676      2.00000
      9      -1.3249      2.00000
     10      -1.2411      2.00000
     11      -1.1496      2.00000
     12      -0.9955      2.00000
     13      -0.9203      2.00000
     14      -0.8622      2.00000
     15      -0.2870      2.00000
     16       2.1822      2.00000
     17       2.2013      2.00000
     18       2.2547      2.00000
     19       2.8980      2.00000
     20       2.9382      2.00000
     21       3.0389      2.00000
     22       3.2592      2.00000
     23       3.3000      2.00000
     24       3.4531      2.00000
     25       3.9408      2.00000
     26       4.0590      2.00000
     27       4.1259      2.00000
     28       4.2534      2.00000
     29       4.5070      2.00000
     30       4.6484      2.00000
     31       5.3755      2.00000
     32       5.4586      2.00000
     33       6.3784      0.00000
     34       6.5215      0.00000
     35       6.6365      0.00000
     36       7.1429      0.00000
     37       7.4270      0.00000
     38       7.5417      0.00000
     39       7.6476      0.00000
     40       7.7364      0.00000
     41       7.8074      0.00000
     42       7.8760      0.00000
     43       8.1082      0.00000
     44       8.5524      0.00000
     45       8.5911      0.00000
     46       8.9902      0.00000
     47       9.0692      0.00000
     48       9.1265      0.00000

 k-point     6 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.5199      2.00000
      2      -5.4143      2.00000
      3      -3.8545      2.00000
      4      -3.6886      2.00000
      5      -3.5987      2.00000
      6      -3.5044      2.00000
      7      -3.4327      2.00000
      8      -3.1964      2.00000
      9      -0.9237      2.00000
     10      -0.8704      2.00000
     11      -0.8026      2.00000
     12      -0.7429      2.00000
     13      -0.5641      2.00000
     14      -0.3537      2.00000
     15       1.5473      2.00000
     16       1.6953      2.00000
     17       1.9855      2.00000
     18       2.0412      2.00000
     19       2.0836      2.00000
     20       2.2195      2.00000
     21       2.2520      2.00000
     22       2.4252      2.00000
     23       3.2827      2.00000
     24       3.3475      2.00000
     25       3.3984      2.00000
     26       3.5200      2.00000
     27       3.5976      2.00000
     28       3.6164      2.00000
     29       4.7232      2.00000
     30       4.7672      2.00000
     31       5.0523      2.00000
     32       5.1337      2.00000
     33       6.9217      0.00000
     34       7.0289      0.00000
     35       7.0521      0.00000
     36       7.1880      0.00000
     37       7.2139      0.00000
     38       7.2581      0.00000
     39       7.5395      0.00000
     40       7.5850      0.00000
     41       8.8575      0.00000
     42       8.9875      0.00000
     43       9.2123      0.00000
     44       9.3443      0.00000
     45       9.8062      0.00000
     46       9.9593      0.00000
     47       9.9759      0.00000
     48      10.0436      0.00000

 k-point     7 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.5577      2.00000
      2      -5.3766      2.00000
      3      -3.8899      2.00000
      4      -3.6560      2.00000
      5      -3.6024      2.00000
      6      -3.5160      2.00000
      7      -3.3774      2.00000
      8      -3.1941      2.00000
      9      -1.0100      2.00000
     10      -0.8734      2.00000
     11      -0.8124      2.00000
     12      -0.7192      2.00000
     13      -0.5214      2.00000
     14      -0.4919      2.00000
     15       1.5321      2.00000
     16       1.7952      2.00000
     17       1.9839      2.00000
     18       2.0970      2.00000
     19       2.1549      2.00000
     20       2.2332      2.00000
     21       2.3830      2.00000
     22       2.4395      2.00000
     23       3.2616      2.00000
     24       3.3394      2.00000
     25       3.4403      2.00000
     26       3.4972      2.00000
     27       3.5400      2.00000
     28       3.5554      2.00000
     29       4.7733      2.00000
     30       4.7790      2.00000
     31       4.9656      2.00000
     32       5.0340      2.00000
     33       6.8456      0.00000
     34       6.9483      0.00000
     35       7.0750      0.00000
     36       7.1321      0.00000
     37       7.2315      0.00000
     38       7.3099      0.00000
     39       7.4959      0.00000
     40       7.6046      0.00000
     41       8.9177      0.00000
     42       9.0204      0.00000
     43       9.1309      0.00000
     44       9.2661      0.00000
     45       9.7940      0.00000
     46       9.9024      0.00000
     47      10.0304      0.00000
     48      10.1155      0.00000

 k-point     8 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1      -5.5158      2.00000
      2      -5.4256      2.00000
      3      -3.7865      2.00000
      4      -3.7408      2.00000
      5      -3.5535      2.00000
      6      -3.5175      2.00000
      7      -3.4285      2.00000
      8      -3.2379      2.00000
      9      -0.9369      2.00000
     10      -0.8768      2.00000
     11      -0.8488      2.00000
     12      -0.6147      2.00000
     13      -0.5543      2.00000
     14      -0.4995      2.00000
     15       1.6063      2.00000
     16       1.6979      2.00000
     17       2.0397      2.00000
     18       2.1015      2.00000
     19       2.1803      2.00000
     20       2.2206      2.00000
     21       2.2914      2.00000
     22       2.3015      2.00000
     23       3.2724      2.00000
     24       3.3140      2.00000
     25       3.3843      2.00000
     26       3.4516      2.00000
     27       3.5762      2.00000
     28       3.6837      2.00000
     29       4.6644      2.00000
     30       4.9049      2.00000
     31       4.9945      2.00000
     32       5.0232      2.00000
     33       6.9143      0.00000
     34       7.0018      0.00000
     35       7.0267      0.00000
     36       7.1499      0.00000
     37       7.2084      0.00000
     38       7.3198      0.00000
     39       7.5235      0.00000
     40       7.6500      0.00000
     41       8.8589      0.00000
     42       9.0741      0.00000
     43       9.1668      0.00000
     44       9.2179      0.00000
     45       9.8845      0.00000
     46       9.9059      0.00000
     47      10.0143      0.00000
     48      10.1061      0.00000

 k-point     9 :       0.5000    0.5000    0.5000
  band No.  band energies     occupation 
      1      -5.6209      2.00000
      2      -5.2727      2.00000
      3      -3.9126      2.00000
      4      -3.6801      2.00000
      5      -3.5863      2.00000
      6      -3.4820      2.00000
      7      -3.4171      2.00000
      8      -3.3063      2.00000
      9      -0.9344      2.00000
     10      -0.7629      2.00000
     11      -0.7345      2.00000
     12      -0.6017      2.00000
     13      -0.5682      2.00000
     14      -0.4803      2.00000
     15       1.4481      2.00000
     16       1.7673      2.00000
     17       1.9766      2.00000
     18       2.0062      2.00000
     19       2.1141      2.00000
     20       2.1496      2.00000
     21       2.1976      2.00000
     22       2.3315      2.00000
     23       3.2518      2.00000
     24       3.2887      2.00000
     25       3.4112      2.00000
     26       3.5900      2.00000
     27       3.6476      2.00000
     28       3.6841      2.00000
     29       4.6797      2.00000
     30       4.8224      2.00000
     31       5.0187      2.00000
     32       5.1351      2.00000
     33       6.7446      0.00000
     34       7.0161      0.00000
     35       7.1717      0.00000
     36       7.2190      0.00000
     37       7.2913      0.00000
     38       7.3742      0.00000
     39       7.5024      0.00000
     40       7.7472      0.00000
     41       8.9576      0.00000
     42       9.0706      0.00000
     43       9.1518      0.00000
     44       9.2714      0.00000
     45       9.8797      0.00000
     46       9.8982      0.00000
     47       9.9671      0.00000
     48      10.0184      0.00000

 k-point    10 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.9795      2.00000
      2      -4.3802      2.00000
      3      -4.1364      2.00000
      4      -4.0896      2.00000
      5      -3.9217      2.00000
      6      -3.7451      2.00000
      7      -2.1937      2.00000
      8      -2.1245      2.00000
      9      -1.9982      2.00000
     10      -1.9429      2.00000
     11      -0.8354      2.00000
     12      -0.7475      2.00000
     13      -0.6683      2.00000
     14      -0.5063      2.00000
     15      -0.0373      2.00000
     16       2.1802      2.00000
     17       2.2248      2.00000
     18       2.2645      2.00000
     19       2.2972      2.00000
     20       2.9669      2.00000
     21       3.0231      2.00000
     22       3.1008      2.00000
     23       3.1872      2.00000
     24       3.2281      2.00000
     25       3.3919      2.00000
     26       4.2240      2.00000
     27       4.2833      2.00000
     28       4.3550      2.00000
     29       4.4013      2.00000
     30       4.5475      2.00000
     31       4.8752      2.00000
     32       4.9565      2.00000
     33       6.2268      0.00000
     34       7.0314      0.00000
     35       7.4203      0.00000
     36       7.4527      0.00000
     37       7.5566      0.00000
     38       7.6213      0.00000
     39       7.6678      0.00000
     40       7.9096      0.00000
     41       7.9300      0.00000
     42       7.9490      0.00000
     43       8.0275      0.00000
     44       8.9768      0.00000
     45       9.1078      0.00000
     46       9.2233      0.00000
     47       9.2433      0.00000
     48       9.3331      0.00000

 k-point    11 :       0.0000    0.2500    0.2500
  band No.  band energies     occupation 
      1      -5.9824      2.00000
      2      -4.3415      2.00000
      3      -4.1579      2.00000
      4      -4.0636      2.00000
      5      -3.9718      2.00000
      6      -3.7340      2.00000
      7      -2.2213      2.00000
      8      -2.0981      2.00000
      9      -2.0401      2.00000
     10      -1.9210      2.00000
     11      -0.8155      2.00000
     12      -0.7464      2.00000
     13      -0.6117      2.00000
     14      -0.5562      2.00000
     15      -0.0450      2.00000
     16       2.2181      2.00000
     17       2.2466      2.00000
     18       2.2640      2.00000
     19       2.2680      2.00000
     20       2.9607      2.00000
     21       3.0190      2.00000
     22       3.1406      2.00000
     23       3.1878      2.00000
     24       3.2610      2.00000
     25       3.3290      2.00000
     26       4.1258      2.00000
     27       4.2582      2.00000
     28       4.3035      2.00000
     29       4.4154      2.00000
     30       4.6572      2.00000
     31       4.8743      2.00000
     32       4.9665      2.00000
     33       6.2254      0.00000
     34       7.0407      0.00000
     35       7.3881      0.00000
     36       7.4755      0.00000
     37       7.5374      0.00000
     38       7.6150      0.00000
     39       7.6910      0.00000
     40       7.8661      0.00000
     41       7.9130      0.00000
     42       8.0179      0.00000
     43       8.0491      0.00000
     44       9.0416      0.00000
     45       9.0687      0.00000
     46       9.1894      0.00000
     47       9.2744      0.00000
     48       9.3196      0.00000

 k-point    12 :       0.2500    0.0000    0.2500
  band No.  band energies     occupation 
      1      -5.9814      2.00000
      2      -4.3381      2.00000
      3      -4.1985      2.00000
      4      -4.0377      2.00000
      5      -3.9494      2.00000
      6      -3.7506      2.00000
      7      -2.2009      2.00000
      8      -2.0916      2.00000
      9      -2.0225      2.00000
     10      -1.9550      2.00000
     11      -0.8120      2.00000
     12      -0.7445      2.00000
     13      -0.6494      2.00000
     14      -0.5393      2.00000
     15      -0.0322      2.00000
     16       2.2120      2.00000
     17       2.2259      2.00000
     18       2.2637      2.00000
     19       2.2891      2.00000
     20       2.9339      2.00000
     21       3.0152      2.00000
     22       3.1014      2.00000
     23       3.1892      2.00000
     24       3.2888      2.00000
     25       3.3531      2.00000
     26       4.1894      2.00000
     27       4.2385      2.00000
     28       4.3632      2.00000
     29       4.4338      2.00000
     30       4.5680      2.00000
     31       4.8999      2.00000
     32       4.9089      2.00000
     33       6.2347      0.00000
     34       7.0585      0.00000
     35       7.4252      0.00000
     36       7.4626      0.00000
     37       7.5164      0.00000
     38       7.6310      0.00000
     39       7.7042      0.00000
     40       7.8900      0.00000
     41       7.9367      0.00000
     42       7.9693      0.00000
     43       8.0170      0.00000
     44       9.0691      0.00000
     45       9.0937      0.00000
     46       9.1513      0.00000
     47       9.1928      0.00000
     48       9.3775      0.00000

 k-point    13 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.5294      2.00000
      2      -5.0477      2.00000
      3      -4.5167      2.00000
      4      -4.0983      2.00000
      5      -3.9098      2.00000
      6      -3.3963      2.00000
      7      -2.8411      2.00000
      8      -2.7103      2.00000
      9      -1.3457      2.00000
     10      -1.2433      2.00000
     11      -0.9014      2.00000
     12      -0.3207      2.00000
     13      -0.0806      2.00000
     14       0.6984      2.00000
     15       1.0263      2.00000
     16       1.5367      2.00000
     17       1.6125      2.00000
     18       1.8169      2.00000
     19       2.2214      2.00000
     20       2.3341      2.00000
     21       2.5110      2.00000
     22       2.6586      2.00000
     23       2.7275      2.00000
     24       2.9868      2.00000
     25       3.3301      2.00000
     26       3.4557      2.00000
     27       3.7054      2.00000
     28       3.8119      2.00000
     29       3.8956      2.00000
     30       4.3383      2.00000
     31       4.5048      2.00000
     32       4.8898      2.00000
     33       6.9292      0.00000
     34       7.3643      0.00000
     35       7.7016      0.00000
     36       7.8802      0.00000
     37       7.9871      0.00000
     38       8.2051      0.00000
     39       8.3812      0.00000
     40       8.4430      0.00000
     41       8.5862      0.00000
     42       9.0635      0.00000
     43       9.1384      0.00000
     44       9.2615      0.00000
     45       9.3184      0.00000
     46       9.4880      0.00000
     47       9.7555      0.00000
     48       9.9254      0.00000

 k-point    14 :       0.0000    0.5000    0.2500
  band No.  band energies     occupation 
      1      -5.5490      2.00000
      2      -5.0209      2.00000
      3      -4.5106      2.00000
      4      -4.1050      2.00000
      5      -3.9016      2.00000
      6      -3.3978      2.00000
      7      -2.9015      2.00000
      8      -2.6430      2.00000
      9      -1.3620      2.00000
     10      -1.2798      2.00000
     11      -0.9000      2.00000
     12      -0.2459      2.00000
     13      -0.2013      2.00000
     14       0.7085      2.00000
     15       1.0246      2.00000
     16       1.5613      2.00000
     17       1.6451      2.00000
     18       1.8688      2.00000
     19       2.2272      2.00000
     20       2.3957      2.00000
     21       2.5100      2.00000
     22       2.6839      2.00000
     23       2.7112      2.00000
     24       3.0659      2.00000
     25       3.3353      2.00000
     26       3.4137      2.00000
     27       3.6290      2.00000
     28       3.7208      2.00000
     29       3.9530      2.00000
     30       4.3434      2.00000
     31       4.4509      2.00000
     32       4.8659      2.00000
     33       6.9011      0.00000
     34       7.3416      0.00000
     35       7.6491      0.00000
     36       7.9283      0.00000
     37       8.0439      0.00000
     38       8.2044      0.00000
     39       8.3669      0.00000
     40       8.4369      0.00000
     41       8.5784      0.00000
     42       8.9724      0.00000
     43       9.1387      0.00000
     44       9.2644      0.00000
     45       9.3726      0.00000
     46       9.4445      0.00000
     47       9.8210      0.00000
     48       9.9485      0.00000

 k-point    15 :       0.2500    0.0000    0.5000
  band No.  band energies     occupation 
      1      -5.5387      2.00000
      2      -5.0394      2.00000
      3      -4.5089      2.00000
      4      -4.0553      2.00000
      5      -3.9618      2.00000
      6      -3.3794      2.00000
      7      -2.8402      2.00000
      8      -2.7300      2.00000
      9      -1.3481      2.00000
     10      -1.2449      2.00000
     11      -0.9336      2.00000
     12      -0.2152      2.00000
     13      -0.1651      2.00000
     14       0.6902      2.00000
     15       1.0359      2.00000
     16       1.5451      2.00000
     17       1.6420      2.00000
     18       1.7793      2.00000
     19       2.2875      2.00000
     20       2.3818      2.00000
     21       2.5087      2.00000
     22       2.6714      2.00000
     23       2.7020      2.00000
     24       3.0332      2.00000
     25       3.3514      2.00000
     26       3.4119      2.00000
     27       3.6789      2.00000
     28       3.7477      2.00000
     29       3.8407      2.00000
     30       4.3697      2.00000
     31       4.4573      2.00000
     32       4.9022      2.00000
     33       6.9312      0.00000
     34       7.3951      0.00000
     35       7.7158      0.00000
     36       7.9238      0.00000
     37       7.9643      0.00000
     38       8.2178      0.00000
     39       8.3942      0.00000
     40       8.4326      0.00000
     41       8.5843      0.00000
     42       9.0560      0.00000
     43       9.1118      0.00000
     44       9.2481      0.00000
     45       9.2756      0.00000
     46       9.4729      0.00000
     47       9.8152      0.00000
     48       9.9101      0.00000

 k-point    16 :       0.2500    0.2500   -0.2500
  band No.  band energies     occupation 
      1      -5.5266      2.00000
      2      -5.0771      2.00000
      3      -4.4250      2.00000
      4      -4.0755      2.00000
      5      -4.0519      2.00000
      6      -3.3170      2.00000
      7      -2.8134      2.00000
      8      -2.7519      2.00000
      9      -1.3076      2.00000
     10      -1.2603      2.00000
     11      -1.0162      2.00000
     12      -0.1741      2.00000
     13      -0.1401      2.00000
     14       0.6303      2.00000
     15       1.0615      2.00000
     16       1.5697      2.00000
     17       1.6389      2.00000
     18       1.7490      2.00000
     19       2.3165      2.00000
     20       2.3900      2.00000
     21       2.4906      2.00000
     22       2.6804      2.00000
     23       2.7071      2.00000
     24       3.0025      2.00000
     25       3.3290      2.00000
     26       3.4456      2.00000
     27       3.6917      2.00000
     28       3.7635      2.00000
     29       3.8245      2.00000
     30       4.3599      2.00000
     31       4.4347      2.00000
     32       4.9479      2.00000
     33       6.9526      0.00000
     34       7.3902      0.00000
     35       7.7449      0.00000
     36       7.8663      0.00000
     37       7.9498      0.00000
     38       8.2043      0.00000
     39       8.3803      0.00000
     40       8.4617      0.00000
     41       8.5738      0.00000
     42       9.0443      0.00000
     43       9.0861      0.00000
     44       9.2114      0.00000
     45       9.3054      0.00000
     46       9.4715      0.00000
     47       9.8505      0.00000
     48       9.9130      0.00000

 k-point    17 :       0.5000    0.2500    0.5000
  band No.  band energies     occupation 
      1      -5.5648      2.00000
      2      -4.9629      2.00000
      3      -4.4957      2.00000
      4      -4.1629      2.00000
      5      -3.9582      2.00000
      6      -3.3499      2.00000
      7      -2.8816      2.00000
      8      -2.7115      2.00000
      9      -1.3053      2.00000
     10      -1.2450      2.00000
     11      -0.9139      2.00000
     12      -0.2084      2.00000
     13      -0.1109      2.00000
     14       0.7312      2.00000
     15       0.9647      2.00000
     16       1.5596      2.00000
     17       1.6251      2.00000
     18       1.7493      2.00000
     19       2.1660      2.00000
     20       2.3601      2.00000
     21       2.4481      2.00000
     22       2.7032      2.00000
     23       2.7561      2.00000
     24       2.9776      2.00000
     25       3.3113      2.00000
     26       3.4164      2.00000
     27       3.6896      2.00000
     28       3.8429      2.00000
     29       3.8986      2.00000
     30       4.3157      2.00000
     31       4.5219      2.00000
     32       4.9091      2.00000
     33       6.9363      0.00000
     34       7.4404      0.00000
     35       7.6746      0.00000
     36       7.8494      0.00000
     37       8.0468      0.00000
     38       8.2232      0.00000
     39       8.4485      0.00000
     40       8.5555      0.00000
     41       8.5955      0.00000
     42       9.0129      0.00000
     43       9.1658      0.00000
     44       9.2702      0.00000
     45       9.3053      0.00000
     46       9.4777      0.00000
     47       9.7438      0.00000
     48       9.8800      0.00000

 k-point    18 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.5397      2.00000
      2      -5.0280      2.00000
      3      -4.5314      2.00000
      4      -4.1021      2.00000
      5      -3.9106      2.00000
      6      -3.3609      2.00000
      7      -2.8303      2.00000
      8      -2.7293      2.00000
      9      -1.3488      2.00000
     10      -1.2532      2.00000
     11      -0.9276      2.00000
     12      -0.3250      2.00000
     13      -0.1235      2.00000
     14       0.6894      2.00000
     15       1.0330      2.00000
     16       1.5718      2.00000
     17       1.6437      2.00000
     18       1.8023      2.00000
     19       2.2982      2.00000
     20       2.3688      2.00000
     21       2.5362      2.00000
     22       2.6389      2.00000
     23       2.7017      2.00000
     24       3.0677      2.00000
     25       3.3184      2.00000
     26       3.4614      2.00000
     27       3.7071      2.00000
     28       3.7864      2.00000
     29       3.8351      2.00000
     30       4.3412      2.00000
     31       4.4426      2.00000
     32       4.8800      2.00000
     33       6.9069      0.00000
     34       7.3522      0.00000
     35       7.6668      0.00000
     36       7.9133      0.00000
     37       7.9745      0.00000
     38       8.1866      0.00000
     39       8.3674      0.00000
     40       8.4413      0.00000
     41       8.5821      0.00000
     42       9.0275      0.00000
     43       9.1961      0.00000
     44       9.2571      0.00000
     45       9.2992      0.00000
     46       9.4545      0.00000
     47       9.7877      0.00000
     48       9.9121      0.00000

 k-point    19 :       0.2500   -0.2500   -0.2500
  band No.  band energies     occupation 
      1      -5.5382      2.00000
      2      -5.0519      2.00000
      3      -4.4223      2.00000
      4      -4.1462      2.00000
      5      -3.9910      2.00000
      6      -3.3202      2.00000
      7      -2.8682      2.00000
      8      -2.7168      2.00000
      9      -1.3175      2.00000
     10      -1.2424      2.00000
     11      -1.0139      2.00000
     12      -0.1702      2.00000
     13      -0.0793      2.00000
     14       0.6345      2.00000
     15       1.0149      2.00000
     16       1.5591      2.00000
     17       1.6021      2.00000
     18       1.7510      2.00000
     19       2.3014      2.00000
     20       2.4105      2.00000
     21       2.4794      2.00000
     22       2.7101      2.00000
     23       2.7454      2.00000
     24       2.9701      2.00000
     25       3.3347      2.00000
     26       3.4284      2.00000
     27       3.6023      2.00000
     28       3.7638      2.00000
     29       3.8518      2.00000
     30       4.3618      2.00000
     31       4.4656      2.00000
     32       5.0052      2.00000
     33       6.9396      0.00000
     34       7.4016      0.00000
     35       7.7022      0.00000
     36       7.9180      0.00000
     37       7.9525      0.00000
     38       8.2405      0.00000
     39       8.3885      0.00000
     40       8.4486      0.00000
     41       8.5628      0.00000
     42       9.0008      0.00000
     43       9.1131      0.00000
     44       9.2213      0.00000
     45       9.3013      0.00000
     46       9.4808      0.00000
     47       9.8013      0.00000
     48       9.9164      0.00000

 k-point    20 :       0.5000    0.5000    0.2500
  band No.  band energies     occupation 
      1      -5.5594      2.00000
      2      -4.9652      2.00000
      3      -4.5282      2.00000
      4      -4.0772      2.00000
      5      -4.0332      2.00000
      6      -3.3205      2.00000
      7      -2.8322      2.00000
      8      -2.7671      2.00000
      9      -1.3086      2.00000
     10      -1.2395      2.00000
     11      -0.9292      2.00000
     12      -0.1792      2.00000
     13      -0.1195      2.00000
     14       0.7115      2.00000
     15       0.9693      2.00000
     16       1.5551      2.00000
     17       1.5942      2.00000
     18       1.7191      2.00000
     19       2.2505      2.00000
     20       2.3547      2.00000
     21       2.4412      2.00000
     22       2.6800      2.00000
     23       2.7558      2.00000
     24       3.0177      2.00000
     25       3.3180      2.00000
     26       3.4181      2.00000
     27       3.7421      2.00000
     28       3.7817      2.00000
     29       3.8867      2.00000
     30       4.2991      2.00000
     31       4.4890      2.00000
     32       4.9685      2.00000
     33       6.9189      0.00000
     34       7.4537      0.00000
     35       7.6689      0.00000
     36       7.9281      0.00000
     37       8.0328      0.00000
     38       8.2671      0.00000
     39       8.4233      0.00000
     40       8.4541      0.00000
     41       8.6194      0.00000
     42       8.9716      0.00000
     43       9.1058      0.00000
     44       9.2508      0.00000
     45       9.2936      0.00000
     46       9.4891      0.00000
     47       9.7944      0.00000
     48       9.8483      0.00000

 k-point    21 :       0.0000    0.2500    0.5000
  band No.  band energies     occupation 
      1      -5.5401      2.00000
      2      -5.0466      2.00000
      3      -4.4818      2.00000
      4      -4.1081      2.00000
      5      -3.8993      2.00000
      6      -3.4152      2.00000
      7      -2.8924      2.00000
      8      -2.6704      2.00000
      9      -1.3444      2.00000
     10      -1.2735      2.00000
     11      -0.8649      2.00000
     12      -0.2670      2.00000
     13      -0.1943      2.00000
     14       0.7054      2.00000
     15       1.0579      2.00000
     16       1.5712      2.00000
     17       1.6978      2.00000
     18       1.7855      2.00000
     19       2.2593      2.00000
     20       2.2765      2.00000
     21       2.5055      2.00000
     22       2.6887      2.00000
     23       2.7097      2.00000
     24       3.0164      2.00000
     25       3.3314      2.00000
     26       3.4421      2.00000
     27       3.6589      2.00000
     28       3.7722      2.00000
     29       3.9242      2.00000
     30       4.2888      2.00000
     31       4.5201      2.00000
     32       4.8730      2.00000
     33       6.9087      0.00000
     34       7.3763      0.00000
     35       7.6714      0.00000
     36       7.8797      0.00000
     37       8.0149      0.00000
     38       8.2301      0.00000
     39       8.3217      0.00000
     40       8.4896      0.00000
     41       8.5984      0.00000
     42       8.9992      0.00000
     43       9.1708      0.00000
     44       9.2990      0.00000
     45       9.3647      0.00000
     46       9.4667      0.00000
     47       9.7964      0.00000
     48       9.9514      0.00000

 k-point    22 :      -0.2500    0.2500   -0.2500
  band No.  band energies     occupation 
      1      -5.5431      2.00000
      2      -5.0447      2.00000
      3      -4.4224      2.00000
      4      -4.1759      2.00000
      5      -3.9666      2.00000
      6      -3.3083      2.00000
      7      -2.8630      2.00000
      8      -2.7038      2.00000
      9      -1.3454      2.00000
     10      -1.2565      2.00000
     11      -0.9924      2.00000
     12      -0.2229      2.00000
     13      -0.1217      2.00000
     14       0.6279      2.00000
     15       1.0611      2.00000
     16       1.5798      2.00000
     17       1.6588      2.00000
     18       1.7248      2.00000
     19       2.3303      2.00000
     20       2.4275      2.00000
     21       2.5205      2.00000
     22       2.6871      2.00000
     23       2.6993      2.00000
     24       3.0517      2.00000
     25       3.3292      2.00000
     26       3.4251      2.00000
     27       3.6388      2.00000
     28       3.7513      2.00000
     29       3.8771      2.00000
     30       4.3509      2.00000
     31       4.3935      2.00000
     32       4.9173      2.00000
     33       6.9415      0.00000
     34       7.3921      0.00000
     35       7.7264      0.00000
     36       7.8222      0.00000
     37       7.9669      0.00000
     38       8.2216      0.00000
     39       8.3477      0.00000
     40       8.5075      0.00000
     41       8.5682      0.00000
     42       9.0125      0.00000
     43       9.1556      0.00000
     44       9.2275      0.00000
     45       9.2695      0.00000
     46       9.4834      0.00000
     47       9.7969      0.00000
     48       9.9766      0.00000

 k-point    23 :       0.2500    0.5000    0.5000
  band No.  band energies     occupation 
      1      -5.5689      2.00000
      2      -4.9527      2.00000
      3      -4.5056      2.00000
      4      -4.1348      2.00000
      5      -3.9919      2.00000
      6      -3.3205      2.00000
      7      -2.8778      2.00000
      8      -2.7434      2.00000
      9      -1.2985      2.00000
     10      -1.2203      2.00000
     11      -0.9712      2.00000
     12      -0.1744      2.00000
     13      -0.0839      2.00000
     14       0.7202      2.00000
     15       0.9367      2.00000
     16       1.5475      2.00000
     17       1.6227      2.00000
     18       1.7433      2.00000
     19       2.2729      2.00000
     20       2.3055      2.00000
     21       2.4715      2.00000
     22       2.7078      2.00000
     23       2.7369      2.00000
     24       2.9943      2.00000
     25       3.2915      2.00000
     26       3.4416      2.00000
     27       3.6470      2.00000
     28       3.7992      2.00000
     29       3.8673      2.00000
     30       4.3913      2.00000
     31       4.4482      2.00000
     32       4.9899      2.00000
     33       6.9233      0.00000
     34       7.4234      0.00000
     35       7.7019      0.00000
     36       7.8992      0.00000
     37       8.0058      0.00000
     38       8.2837      0.00000
     39       8.4121      0.00000
     40       8.5103      0.00000
     41       8.6124      0.00000
     42       8.9606      0.00000
     43       9.1533      0.00000
     44       9.2207      0.00000
     45       9.2925      0.00000
     46       9.4696      0.00000
     47       9.8072      0.00000
     48       9.8584      0.00000

 k-point    24 :       0.5000    0.0000    0.2500
  band No.  band energies     occupation 
      1      -5.5379      2.00000
      2      -5.0303      2.00000
      3      -4.5294      2.00000
      4      -4.0452      2.00000
      5      -3.9574      2.00000
      6      -3.3993      2.00000
      7      -2.8365      2.00000
      8      -2.7228      2.00000
      9      -1.3345      2.00000
     10      -1.2345      2.00000
     11      -0.9396      2.00000
     12      -0.2213      2.00000
     13      -0.1527      2.00000
     14       0.7320      2.00000
     15       1.0020      2.00000
     16       1.5469      2.00000
     17       1.6231      2.00000
     18       1.7679      2.00000
     19       2.2376      2.00000
     20       2.3381      2.00000
     21       2.5150      2.00000
     22       2.6767      2.00000
     23       2.7148      2.00000
     24       3.0112      2.00000
     25       3.3352      2.00000
     26       3.4522      2.00000
     27       3.7300      2.00000
     28       3.7864      2.00000
     29       3.8402      2.00000
     30       4.3484      2.00000
     31       4.4581      2.00000
     32       4.9224      2.00000
     33       6.9306      0.00000
     34       7.4056      0.00000
     35       7.6863      0.00000
     36       7.9470      0.00000
     37       7.9788      0.00000
     38       8.2248      0.00000
     39       8.3761      0.00000
     40       8.4467      0.00000
     41       8.5382      0.00000
     42       9.0440      0.00000
     43       9.1340      0.00000
     44       9.2079      0.00000
     45       9.3259      0.00000
     46       9.5114      0.00000
     47       9.8409      0.00000
     48       9.8989      0.00000

 k-point    25 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7259      2.00000
      2      -4.7694      2.00000
      3      -4.7042      2.00000
      4      -3.7690      2.00000
      5      -3.6029      2.00000
      6      -3.4122      2.00000
      7      -3.2886      2.00000
      8      -2.5604      2.00000
      9      -1.5398      2.00000
     10      -1.1640      2.00000
     11      -1.0857      2.00000
     12      -0.4653      2.00000
     13      -0.2265      2.00000
     14       0.3807      2.00000
     15       0.4496      2.00000
     16       1.3996      2.00000
     17       2.1224      2.00000
     18       2.2047      2.00000
     19       2.3194      2.00000
     20       2.4256      2.00000
     21       2.8245      2.00000
     22       2.9226      2.00000
     23       3.0467      2.00000
     24       3.2174      2.00000
     25       3.4386      2.00000
     26       3.4947      2.00000
     27       3.7688      2.00000
     28       3.9360      2.00000
     29       4.0616      2.00000
     30       4.1201      2.00000
     31       4.1600      2.00000
     32       5.3344      2.00000
     33       6.7475      0.00000
     34       7.4028      0.00000
     35       7.5634      0.00000
     36       7.7631      0.00000
     37       7.7932      0.00000
     38       8.1364      0.00000
     39       8.2540      0.00000
     40       8.5004      0.00000
     41       8.5698      0.00000
     42       8.6065      0.00000
     43       8.6995      0.00000
     44       8.7626      0.00000
     45       8.8982      0.00000
     46       8.9657      0.00000
     47       9.1879      0.00000
     48       9.2245      0.00000

 k-point    26 :       0.0000   -0.2500    0.2500
  band No.  band energies     occupation 
      1      -5.7239      2.00000
      2      -4.8688      2.00000
      3      -4.5867      2.00000
      4      -3.7669      2.00000
      5      -3.5921      2.00000
      6      -3.4789      2.00000
      7      -3.2525      2.00000
      8      -2.5625      2.00000
      9      -1.5258      2.00000
     10      -1.1954      2.00000
     11      -1.0799      2.00000
     12      -0.3722      2.00000
     13      -0.3527      2.00000
     14       0.3556      2.00000
     15       0.5049      2.00000
     16       1.3967      2.00000
     17       2.1272      2.00000
     18       2.2522      2.00000
     19       2.3414      2.00000
     20       2.4303      2.00000
     21       2.7824      2.00000
     22       2.9873      2.00000
     23       3.0499      2.00000
     24       3.1677      2.00000
     25       3.4867      2.00000
     26       3.5170      2.00000
     27       3.8012      2.00000
     28       3.9094      2.00000
     29       3.9426      2.00000
     30       4.0800      2.00000
     31       4.1975      2.00000
     32       5.2990      2.00000
     33       6.7599      0.00000
     34       7.4438      0.00000
     35       7.5122      0.00000
     36       7.6968      0.00000
     37       7.8646      0.00000
     38       8.1067      0.00000
     39       8.3392      0.00000
     40       8.5212      0.00000
     41       8.5553      0.00000
     42       8.6322      0.00000
     43       8.6875      0.00000
     44       8.7336      0.00000
     45       8.9207      0.00000
     46       8.9533      0.00000
     47       9.1806      0.00000
     48       9.2146      0.00000

 k-point    27 :       0.2500    0.0000   -0.2500
  band No.  band energies     occupation 
      1      -5.7206      2.00000
      2      -4.8580      2.00000
      3      -4.6095      2.00000
      4      -3.6974      2.00000
      5      -3.6499      2.00000
      6      -3.4347      2.00000
      7      -3.3434      2.00000
      8      -2.5196      2.00000
      9      -1.5640      2.00000
     10      -1.1794      2.00000
     11      -1.0435      2.00000
     12      -0.3599      2.00000
     13      -0.3048      2.00000
     14       0.3574      2.00000
     15       0.4735      2.00000
     16       1.3933      2.00000
     17       2.1184      2.00000
     18       2.1773      2.00000
     19       2.3481      2.00000
     20       2.4072      2.00000
     21       2.8482      2.00000
     22       2.9168      2.00000
     23       2.9792      2.00000
     24       3.1796      2.00000
     25       3.4632      2.00000
     26       3.5082      2.00000
     27       3.8072      2.00000
     28       3.8712      2.00000
     29       3.9900      2.00000
     30       4.1102      2.00000
     31       4.2686      2.00000
     32       5.3628      2.00000
     33       6.7927      0.00000
     34       7.4727      0.00000
     35       7.4969      0.00000
     36       7.6798      0.00000
     37       7.9017      0.00000
     38       8.1792      0.00000
     39       8.2457      0.00000
     40       8.5204      0.00000
     41       8.5676      0.00000
     42       8.6331      0.00000
     43       8.6805      0.00000
     44       8.7195      0.00000
     45       8.8394      0.00000
     46       8.9771      0.00000
     47       9.2357      0.00000
     48       9.2792      0.00000

 k-point    28 :       0.2500    0.2500    0.5000
  band No.  band energies     occupation 
      1      -5.7342      2.00000
      2      -4.7608      2.00000
      3      -4.6536      2.00000
      4      -3.7836      2.00000
      5      -3.7112      2.00000
      6      -3.3771      2.00000
      7      -3.3105      2.00000
      8      -2.5076      2.00000
      9      -1.6063      2.00000
     10      -1.1331      2.00000
     11      -1.0516      2.00000
     12      -0.2887      2.00000
     13      -0.2689      2.00000
     14       0.3299      2.00000
     15       0.4301      2.00000
     16       1.4095      2.00000
     17       2.1351      2.00000
     18       2.1690      2.00000
     19       2.3087      2.00000
     20       2.3644      2.00000
     21       2.8014      2.00000
     22       2.8792      2.00000
     23       2.9806      2.00000
     24       3.2139      2.00000
     25       3.4929      2.00000
     26       3.5158      2.00000
     27       3.7477      2.00000
     28       3.9031      2.00000
     29       4.0376      2.00000
     30       4.1273      2.00000
     31       4.2121      2.00000
     32       5.4116      2.00000
     33       6.7900      0.00000
     34       7.4918      0.00000
     35       7.5344      0.00000
     36       7.7641      0.00000
     37       7.8646      0.00000
     38       8.1980      0.00000
     39       8.2332      0.00000
     40       8.5192      0.00000
     41       8.5626      0.00000
     42       8.6449      0.00000
     43       8.6959      0.00000
     44       8.7337      0.00000
     45       8.8174      0.00000
     46       9.0307      0.00000
     47       9.2094      0.00000
     48       9.3046      0.00000

 k-point    29 :      -0.2500    0.5000   -0.2500
  band No.  band energies     occupation 
      1      -5.7362      2.00000
      2      -4.7858      2.00000
      3      -4.6097      2.00000
      4      -3.8932      2.00000
      5      -3.6312      2.00000
      6      -3.3737      2.00000
      7      -3.2693      2.00000
      8      -2.5486      2.00000
      9      -1.5551      2.00000
     10      -1.1658      2.00000
     11      -1.0616      2.00000
     12      -0.3407      2.00000
     13      -0.2519      2.00000
     14       0.3138      2.00000
     15       0.4513      2.00000
     16       1.4043      2.00000
     17       2.0748      2.00000
     18       2.2299      2.00000
     19       2.3231      2.00000
     20       2.4097      2.00000
     21       2.7557      2.00000
     22       2.9525      2.00000
     23       3.0362      2.00000
     24       3.2059      2.00000
     25       3.4473      2.00000
     26       3.5269      2.00000
     27       3.7765      2.00000
     28       3.8536      2.00000
     29       4.0406      2.00000
     30       4.1285      2.00000
     31       4.2065      2.00000
     32       5.3685      2.00000
     33       6.7970      0.00000
     34       7.4576      0.00000
     35       7.5697      0.00000
     36       7.7665      0.00000
     37       7.8134      0.00000
     38       8.0354      0.00000
     39       8.3130      0.00000
     40       8.4923      0.00000
     41       8.5605      0.00000
     42       8.6677      0.00000
     43       8.7104      0.00000
     44       8.8070      0.00000
     45       8.8467      0.00000
     46       9.0349      0.00000
     47       9.2166      0.00000
     48       9.2350      0.00000

 k-point    30 :       0.5000   -0.2500   -0.2500
  band No.  band energies     occupation 
      1      -5.7309      2.00000
      2      -4.8254      2.00000
      3      -4.5667      2.00000
      4      -3.8470      2.00000
      5      -3.6889      2.00000
      6      -3.3965      2.00000
      7      -3.2888      2.00000
      8      -2.4971      2.00000
      9      -1.6104      2.00000
     10      -1.1254      2.00000
     11      -1.0357      2.00000
     12      -0.3090      2.00000
     13      -0.2169      2.00000
     14       0.2740      2.00000
     15       0.4638      2.00000
     16       1.3780      2.00000
     17       2.0429      2.00000
     18       2.2079      2.00000
     19       2.2965      2.00000
     20       2.4104      2.00000
     21       2.7700      2.00000
     22       2.8831      2.00000
     23       2.9730      2.00000
     24       3.2257      2.00000
     25       3.5268      2.00000
     26       3.5750      2.00000
     27       3.7586      2.00000
     28       3.8264      2.00000
     29       3.9450      2.00000
     30       4.0794      2.00000
     31       4.3691      2.00000
     32       5.4493      2.00000
     33       6.7963      0.00000
     34       7.4729      0.00000
     35       7.5311      0.00000
     36       7.7129      0.00000
     37       7.9347      0.00000
     38       8.0973      0.00000
     39       8.3093      0.00000
     40       8.5243      0.00000
     41       8.5762      0.00000
     42       8.6046      0.00000
     43       8.7355      0.00000
     44       8.8068      0.00000
     45       8.8519      0.00000
     46       8.9631      0.00000
     47       9.2132      0.00000
     48       9.2723      0.00000

 k-point    31 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.2270      2.00000
      2      -5.1922      2.00000
      3      -4.4254      2.00000
      4      -4.2482      2.00000
      5      -4.1689      2.00000
      6      -3.9605      2.00000
      7      -2.1083      2.00000
      8      -2.0272      2.00000
      9      -1.9224      2.00000
     10      -1.8625      2.00000
     11      -0.0076      2.00000
     12       0.1569      2.00000
     13       0.2007      2.00000
     14       0.2500      2.00000
     15       1.7159      2.00000
     16       1.7575      2.00000
     17       1.7800      2.00000
     18       1.8079      2.00000
     19       1.8555      2.00000
     20       1.9731      2.00000
     21       1.9932      2.00000
     22       2.0556      2.00000
     23       2.1840      2.00000
     24       2.2599      2.00000
     25       3.7008      2.00000
     26       3.7295      2.00000
     27       3.7757      2.00000
     28       3.8048      2.00000
     29       4.2918      2.00000
     30       4.3245      2.00000
     31       4.3731      2.00000
     32       4.5378      2.00000
     33       6.7132      0.00000
     34       6.7477      0.00000
     35       7.9336      0.00000
     36       7.9578      0.00000
     37       7.9891      0.00000
     38       8.0638      0.00000
     39       8.6514      0.00000
     40       8.7293      0.00000
     41       9.6905      0.00000
     42       9.7525      0.00000
     43       9.8636      0.00000
     44       9.8934      0.00000
     45      10.2011      0.00000
     46      10.2832      0.00000
     47      10.3390      0.00000
     48      10.3994      0.00000

 k-point    32 :       0.0000    0.5000    0.5000
  band No.  band energies     occupation 
      1      -5.3391      2.00000
      2      -5.0624      2.00000
      3      -4.4022      2.00000
      4      -4.2267      2.00000
      5      -4.1534      2.00000
      6      -4.0429      2.00000
      7      -2.1456      2.00000
      8      -2.0175      2.00000
      9      -1.9516      2.00000
     10      -1.8205      2.00000
     11       0.0773      2.00000
     12       0.1222      2.00000
     13       0.1703      2.00000
     14       0.2543      2.00000
     15       1.6950      2.00000
     16       1.8082      2.00000
     17       1.8238      2.00000
     18       1.8322      2.00000
     19       1.8711      2.00000
     20       1.9828      2.00000
     21       2.0045      2.00000
     22       2.0264      2.00000
     23       2.1870      2.00000
     24       2.1955      2.00000
     25       3.5748      2.00000
     26       3.6070      2.00000
     27       3.8173      2.00000
     28       3.9735      2.00000
     29       4.1917      2.00000
     30       4.2582      2.00000
     31       4.4465      2.00000
     32       4.6067      2.00000
     33       6.6546      0.00000
     34       6.7836      0.00000
     35       7.8532      0.00000
     36       7.8943      0.00000
     37       8.0455      0.00000
     38       8.1841      0.00000
     39       8.6699      0.00000
     40       8.7664      0.00000
     41       9.7046      0.00000
     42       9.7626      0.00000
     43       9.8176      0.00000
     44       9.8969      0.00000
     45      10.2013      0.00000
     46      10.2914      0.00000
     47      10.3366      0.00000
     48      10.4160      0.00000

 k-point    33 :       0.5000    0.0000    0.5000
  band No.  band energies     occupation 
      1      -5.3209      2.00000
      2      -5.0790      2.00000
      3      -4.4346      2.00000
      4      -4.2504      2.00000
      5      -4.0911      2.00000
      6      -4.0517      2.00000
      7      -2.1251      2.00000
      8      -1.9969      2.00000
      9      -1.9509      2.00000
     10      -1.8596      2.00000
     11       0.1109      2.00000
     12       0.1336      2.00000
     13       0.1670      2.00000
     14       0.2283      2.00000
     15       1.6164      2.00000
     16       1.7171      2.00000
     17       1.8083      2.00000
     18       1.8388      2.00000
     19       1.9224      2.00000
     20       1.9905      2.00000
     21       2.0179      2.00000
     22       2.0649      2.00000
     23       2.2019      2.00000
     24       2.2193      2.00000
     25       3.6038      2.00000
     26       3.6372      2.00000
     27       3.8302      2.00000
     28       3.9290      2.00000
     29       4.2165      2.00000
     30       4.3465      2.00000
     31       4.3808      2.00000
     32       4.5188      2.00000
     33       6.6880      0.00000
     34       6.7764      0.00000
     35       7.8897      0.00000
     36       7.9711      0.00000
     37       8.0403      0.00000
     38       8.1131      0.00000
     39       8.6775      0.00000
     40       8.7534      0.00000
     41       9.6960      0.00000
     42       9.7843      0.00000
     43       9.8734      0.00000
     44       9.8763      0.00000
     45      10.1718      0.00000
     46      10.2892      0.00000
     47      10.3206      0.00000
     48      10.4233      0.00000

 k-point    34 :      -0.2500    0.5000    0.2500
  band No.  band energies     occupation 
      1      -5.1697      2.00000
      2      -5.0178      2.00000
      3      -4.8476      2.00000
      4      -4.6951      2.00000
      5      -3.3789      2.00000
      6      -3.2080      2.00000
      7      -3.0725      2.00000
      8      -2.9380      2.00000
      9      -1.0617      2.00000
     10      -1.0007      2.00000
     11      -0.8641      2.00000
     12      -0.7280      2.00000
     13       1.0522      2.00000
     14       1.1650      2.00000
     15       1.3392      2.00000
     16       1.3984      2.00000
     17       1.4583      2.00000
     18       1.5521      2.00000
     19       1.6375      2.00000
     20       1.6754      2.00000
     21       2.7552      2.00000
     22       2.8466      2.00000
     23       2.9432      2.00000
     24       3.0118      2.00000
     25       3.0649      2.00000
     26       3.1127      2.00000
     27       3.1831      2.00000
     28       3.2570      2.00000
     29       4.0637      2.00000
     30       4.2241      2.00000
     31       4.3144      2.00000
     32       4.4596      2.00000
     33       7.8449      0.00000
     34       7.9540      0.00000
     35       8.0134      0.00000
     36       8.0855      0.00000
     37       8.2492      0.00000
     38       8.3359      0.00000
     39       8.5608      0.00000
     40       8.6803      0.00000
     41       9.2863      0.00000
     42       9.3234      0.00000
     43       9.3890      0.00000
     44       9.4554      0.00000
     45       9.6825      0.00000
     46       9.7282      0.00000
     47       9.7888      0.00000
     48       9.9451      0.00000

 k-point    35 :       0.2500   -0.2500    0.5000
  band No.  band energies     occupation 
      1      -5.2010      2.00000
      2      -4.9927      2.00000
      3      -4.8215      2.00000
      4      -4.7050      2.00000
      5      -3.3802      2.00000
      6      -3.2274      2.00000
      7      -3.0759      2.00000
      8      -2.9339      2.00000
      9      -1.0690      2.00000
     10      -0.9765      2.00000
     11      -0.8261      2.00000
     12      -0.7764      2.00000
     13       1.0670      2.00000
     14       1.2344      2.00000
     15       1.3080      2.00000
     16       1.3960      2.00000
     17       1.4763      2.00000
     18       1.5495      2.00000
     19       1.5855      2.00000
     20       1.6619      2.00000
     21       2.7981      2.00000
     22       2.8491      2.00000
     23       2.8967      2.00000
     24       2.9898      2.00000
     25       3.0738      2.00000
     26       3.1129      2.00000
     27       3.2010      2.00000
     28       3.2578      2.00000
     29       4.0802      2.00000
     30       4.2193      2.00000
     31       4.3234      2.00000
     32       4.4153      2.00000
     33       7.8504      0.00000
     34       7.9251      0.00000
     35       8.0640      0.00000
     36       8.1316      0.00000
     37       8.2947      0.00000
     38       8.4263      0.00000
     39       8.4642      0.00000
     40       8.6044      0.00000
     41       9.2308      0.00000
     42       9.3394      0.00000
     43       9.3898      0.00000
     44       9.4700      0.00000
     45       9.6310      0.00000
     46       9.6734      0.00000
     47       9.8745      0.00000
     48       9.9867      0.00000

 k-point    36 :       0.5000    0.2500   -0.2500
  band No.  band energies     occupation 
      1      -5.1726      2.00000
      2      -4.9895      2.00000
      3      -4.8406      2.00000
      4      -4.7412      2.00000
      5      -3.3393      2.00000
      6      -3.1764      2.00000
      7      -3.1212      2.00000
      8      -2.9496      2.00000
      9      -1.0084      2.00000
     10      -0.9997      2.00000
     11      -0.8714      2.00000
     12      -0.7745      2.00000
     13       1.0511      2.00000
     14       1.2097      2.00000
     15       1.2967      2.00000
     16       1.3694      2.00000
     17       1.4806      2.00000
     18       1.5474      2.00000
     19       1.6176      2.00000
     20       1.7027      2.00000
     21       2.7607      2.00000
     22       2.8225      2.00000
     23       2.8814      2.00000
     24       2.9679      2.00000
     25       3.0890      2.00000
     26       3.1577      2.00000
     27       3.2202      2.00000
     28       3.3056      2.00000
     29       4.1400      2.00000
     30       4.2186      2.00000
     31       4.2752      2.00000
     32       4.3887      2.00000
     33       7.8848      0.00000
     34       7.9330      0.00000
     35       8.0164      0.00000
     36       8.1243      0.00000
     37       8.2930      0.00000
     38       8.3822      0.00000
     39       8.5203      0.00000
     40       8.6082      0.00000
     41       9.2400      0.00000
     42       9.3230      0.00000
     43       9.3524      0.00000
     44       9.5122      0.00000
     45       9.6771      0.00000
     46       9.7548      0.00000
     47       9.8356      0.00000
     48       9.9381      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
 
 pseudopotential strength for first ion, spin component:            1
 18.454  25.747  -0.002  -0.000  -0.000  -0.003  -0.001  -0.001
 25.747  35.926  -0.002  -0.001  -0.001  -0.004  -0.001  -0.001
 -0.002  -0.002   4.183   0.000   0.000   7.795   0.000   0.001
 -0.000  -0.001   0.000   4.183  -0.000   0.000   7.795  -0.000
 -0.000  -0.001   0.000  -0.000   4.183   0.001  -0.000   7.795
 -0.003  -0.004   7.795   0.000   0.001  14.537   0.000   0.001
 -0.001  -0.001   0.000   7.795  -0.000   0.000  14.538  -0.001
 -0.001  -0.001   0.001  -0.000   7.795   0.001  -0.001  14.538
 total augmentation occupancy for first ion, spin component:            1
  5.516  -2.058  -0.124   0.186   0.090   0.041  -0.062  -0.030
 -2.058   0.885   0.047  -0.111  -0.056  -0.017   0.032   0.016
 -0.124   0.047   2.955   0.027   0.054  -0.669  -0.008  -0.017
  0.186  -0.111   0.027   2.907  -0.163  -0.008  -0.649   0.047
  0.090  -0.056   0.054  -0.163   2.817  -0.016   0.047  -0.618
  0.041  -0.017  -0.669  -0.008  -0.016   0.160   0.002   0.005
 -0.062   0.032  -0.008  -0.649   0.047   0.002   0.154  -0.013
 -0.030   0.016  -0.017   0.047  -0.618   0.005  -0.013   0.144


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


    CHARGE:  cpu time      0.2803: real time      0.2804
    FORLOC:  cpu time      0.0048: real time      0.0048
    FORNL :  cpu time      0.9450: real time      0.9452
    STRESS:  cpu time      2.0466: real time      2.0468
    FORCOR:  cpu time      0.0236: real time      0.0236
    FORHAR:  cpu time      0.0040: real time      0.0040
    MIXING:  cpu time      0.0393: real time      0.0393
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    26.34258    26.34258    26.34258
  Ewald    -604.66935  -605.69621  -602.21698     4.92668     9.62000     0.84832
  Hartree    40.71594    40.92410    41.58646     0.24955     0.66089    -0.72498
  E(xc)    -202.00029  -201.97821  -202.01444    -0.04272    -0.09222    -0.02564
  Local    -236.95167  -236.22417  -240.22065    -4.83896    -9.65877     0.18575
  n-local   620.53108   620.12582   620.83369     1.09478     2.16980     0.56446
  augment   -93.34145   -93.31393   -93.35792    -0.04838    -0.09714    -0.01821
  Kinetic   450.33723   450.40619   450.33854    -0.71098    -1.31481    -0.19424
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.96408     0.58618     1.29128     0.62997     1.28775     0.63545
  in kB       4.72157     2.87083     6.32404     3.08526     6.30677     3.11214
  external pressure =        4.64 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      3.80 kB
  total pressure  =      8.44 kB
  Total+kin.    12.044       4.809       8.458       3.622       5.865       3.107

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      550.00
  volume of cell :      327.14
      direct lattice vectors                 reciprocal lattice vectors
     0.000000000  5.468925913  5.468925913    -0.091425631  0.091425631  0.091425631
     5.468925913  0.000000000  5.468925913     0.091425631 -0.091425631  0.091425631
     5.468925913  5.468925913  0.000000000     0.091425631  0.091425631 -0.091425631

  length of vectors
     7.734229197  7.734229197  7.734229197     0.158353837  0.158353837  0.158353837


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.124E+01 -.663E+01 0.243E+01   -.981E+00 0.627E+01 -.192E+01   -.330E+00 0.138E+01 -.845E+00   0.646E-03 -.625E-03 -.591E-03
   0.295E+01 0.456E+01 0.903E+01   -.298E+01 -.446E+01 -.831E+01   -.952E+00 -.121E+01 -.184E+01   -.588E-03 -.232E-03 0.499E-03
   0.352E+00 -.170E+01 0.959E+00   -.790E+00 0.119E+01 -.824E+00   -.863E-01 0.106E+01 -.832E+00   -.494E-03 0.147E-03 -.214E-03
   -.224E+01 0.163E+01 -.684E+01   0.226E+01 -.149E+01 0.642E+01   -.585E+00 -.615E+00 0.129E+01   0.425E-03 -.512E-05 0.610E-03
   0.882E+01 0.123E+01 0.425E+01   -.819E+01 -.119E+01 -.420E+01   -.145E+01 -.400E+00 -.148E+01   0.107E-03 0.155E-03 0.116E-03
   -.301E+01 -.455E+01 -.798E+00   0.274E+01 0.444E+01 0.901E+00   0.891E+00 0.491E+00 0.908E-01   -.262E-03 0.401E-03 -.583E-03
   -.766E+01 -.264E+01 -.905E+01   0.715E+01 0.246E+01 0.825E+01   0.137E+01 0.782E+00 0.207E+01   -.625E-03 -.904E-04 0.391E-03
   0.249E+01 0.846E+01 0.316E+01   -.228E+01 -.756E+01 -.321E+01   -.385E+00 -.206E+01 -.536E-02   0.579E-03 0.124E-03 0.413E-04
   0.164E+01 0.284E+01 0.272E+01   -.113E+01 -.263E+01 -.248E+01   0.272E+00 -.172E+00 0.354E+00   0.383E-03 -.581E-03 0.304E-03
   -.554E+01 -.514E+01 -.201E+01   0.536E+01 0.487E+01 0.151E+01   0.134E+01 0.158E+01 0.880E+00   -.794E-03 0.483E-03 0.827E-03
   -.369E+01 0.107E+01 -.655E+01   0.309E+01 -.920E+00 0.589E+01   0.596E+00 -.132E+01 0.924E+00   0.195E-03 0.662E-03 -.285E-03
   -.231E+00 0.167E+01 0.304E+01   0.155E+00 -.129E+01 -.274E+01   0.395E+00 0.196E-01 -.691E+00   -.630E-03 -.549E-03 -.338E-03
   0.350E+01 -.100E+02 -.419E+01   -.356E+01 0.895E+01 0.377E+01   -.108E+01 0.206E+01 0.686E+00   0.156E-03 -.282E-03 0.250E-03
   0.104E+02 0.207E+01 0.735E+01   -.957E+01 -.196E+01 -.644E+01   -.176E+01 -.368E+00 -.107E+01   0.517E-03 0.457E-03 -.405E-03
   0.205E+01 0.635E+01 -.246E+01   -.140E+01 -.546E+01 0.248E+01   -.810E+00 -.168E+01 0.631E+00   -.724E-04 0.321E-03 -.176E-03
   -.112E+02 0.805E+00 -.102E+01   0.101E+02 -.122E+01 0.896E+00   0.274E+01 0.436E+00 -.186E+00   0.430E-03 -.352E-03 -.224E-03
 -----------------------------------------------------------------------------------------------
   -.160E+00 0.111E-01 0.221E-01   -.355E-14 0.844E-14 0.244E-14   0.160E+00 -.111E-01 -.225E-01   -.279E-04 0.327E-04 0.223E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.47383     10.80092      5.47286        -0.073969      1.020800     -0.341755
      0.06466      2.74259      2.75324        -0.980449     -1.109009     -1.114863
      2.84020      0.01086      2.84261        -0.524323      0.544853     -0.696667
      2.79298      2.76754      5.48274        -0.564834     -0.482027      0.876551
      2.77210      2.75232      0.16272        -0.816125     -0.358892     -1.419335
      8.12046      5.41210      8.20551         0.621777      0.387621      0.193117
      5.49397      8.18015      8.17040         0.856518      0.601236      1.257154
      5.42765      5.56936      5.42526        -0.179815     -1.165274     -0.051512
      1.33449      1.27272      1.35927         0.782901      0.039934      0.603899
      1.33176      3.96096      4.11448         1.154514      1.310105      0.376705
      4.17835      1.46986      4.14329         0.004044     -1.171627      0.266957
      4.13070      4.11791      6.89356         0.318608      0.396407     -0.386159
      4.18383      4.03788      1.42438        -1.134575      1.016243      0.267013
      4.09463      6.91740      4.09488        -0.984169     -0.258589     -0.166844
      6.88031      4.17323      4.11541        -0.159201     -0.792830      0.647490
      6.73239      6.81406      6.83061         1.679124      0.021085     -0.311872
 -----------------------------------------------------------------------------------
    total drift:                                0.000025      0.000036     -0.000121


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -85.95500220 eV

  energy  without entropy=      -85.95500220  energy(sigma->0) =      -85.95500220
 d Force =-0.1079130E-01[-0.168E-01,-0.476E-02]  d Energy =-0.7915628E-02-0.288E-02
 d Force = 0.1648388E+00[ 0.864E-01, 0.243E+00]  d Ewald  = 0.3757264E+00-0.211E+00
 


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


    POTLOK:  cpu time      0.3905: real time      0.3906


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


    MLFFLR:  cpu time      0.2561: real time      0.2578
           RANDOM_SEED =             77123               96                0
   IONSTEP:  cpu time      0.0001: real time      0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -85.955002  see above
  kinetic energy EKIN   =         1.151677
  kin. lattice  EKIN_LAT=         0.000000  (temperature  593.98 K)
  nose potential ES     =         0.039967
  nose kinetic   EPS    =         0.001404
  ---------------------------------------------------
  total energy   ETOTAL =       -84.761954 eV

  maximum distance moved by ions :      0.22E-02


 mean value of Nose-termostat <S>:     0.002 mean value of <T> :   608.410
 mean temperature <T/S>/<1/S>  :   597.379

     LOOP+:  cpu time     32.5967: real time     32.6073
    WAVPRE:  cpu time      0.2453: real time      0.2466
    FEWALD:  cpu time      0.0110: real time      0.0110
    ORTHCH:  cpu time      0.3452: real time      0.3452
    POTLOK:  cpu time      0.3913: real time      0.3915
    EDDIAG:  cpu time      0.3538: real time      0.3538
    4ORBIT:  cpu time      0.0000: real time      0.0000

 total amount of memory used by VASP MPI-rank0   476535. kBytes
=======================================================================

   base                                    :      30000. kBytes
   nonl-proj                               :      24627. kBytes
   fftplans                                :      59784. kBytes
   grid                                    :      92563. kBytes
   one-center                              :         49. kBytes
   wavefun                                 :     269512. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      288.029
                            User time (sec):      285.612
                          System time (sec):        2.418
                         Elapsed time (sec):      288.334
  
                   Maximum memory used (kb):     2088220.
                   Average memory used (kb):          N/A
  
                          Minor page faults:      1401545
                          Major page faults:           57
                 Voluntary context switches:         9732
