 vasp.5.4.4.18Apr17-6-g9f103f2a35 (build Jun 16 2026 17:25:11) complex           
 executed on         ArrheniusCPU date 2026.10.09  10:45:19
 running on    8 total cores
 distrk:  each k-point on    8 cores,    1 groups
 distr:  one band on NCORES_PER_BAND=   1 cores,    8 groups


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


 INCAR:
 POTCAR:    PAW_PBE Fe 06Sep2000                  

 ----------------------------------------------------------------------------- 
|                                                                             |
|           W    W    AA    RRRRR   N    N  II  N    N   GGGG   !!!           |
|           W    W   A  A   R    R  NN   N  II  NN   N  G    G  !!!           |
|           W    W  A    A  R    R  N N  N  II  N N  N  G       !!!           |
|           W WW W  AAAAAA  RRRRR   N  N N  II  N  N N  G  GGG   !            |
|           WW  WW  A    A  R   R   N   NN  II  N   NN  G    G                |
|           W    W  A    A  R    R  N    N  II  N    N   GGGG   !!!           |
|                                                                             |
|      For optimal performance we recommend to set                            |
|        NCORE= 4 - approx SQRT( number of cores)                             |
|      NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE).     |
|      This setting can  greatly improve the performance of VASP for DFT.     |
|      The default,   NCORE=1            might be grossly inefficient         |
|      on modern multi-core architectures or massively parallel machines.     |
|      Do your own testing !!!!                                               |
|      Unfortunately you need to use the default for GW and RPA calculations. |
|      (for HF NCORE is supported but not extensively tested yet)             |
|                                                                             |
 ----------------------------------------------------------------------------- 

 POTCAR:    PAW_PBE Fe 06Sep2000                  
   VRHFIN =Fe:  d7 s1                                                           
   LEXCH  = PE                                                                  
   EATOM  =   594.3153 eV,   43.6809 Ry                                         
                                                                                
   TITEL  = PAW_PBE Fe 06Sep2000                                                
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    2.000    partial core radius                                     
   POMASS =   55.847; ZVAL   =    8.000    mass and valenz                      
   RCORE  =    2.300    outmost cutoff radius                                   
   RWIGS  =    2.460; RWIGS  =    1.302    wigner-seitz radius (au A)           
   ENMAX  =  267.882; ENMIN  =  200.911 eV                                      
   RCLOC  =    1.701    cutoff for local pot                                    
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  511.368                                                            
   DEXC   =    0.000                                                            
   RMAX   =    2.356    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    2.442    radius for radial grids                                 
   RDEPT  =    1.890    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    9 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50     -6993.8440   2.0000                                         
     2  0  0.50      -814.6047   2.0000                                         
     2  1  1.50      -693.3689   6.0000                                         
     3  0  0.50       -89.4732   2.0000                                         
     3  1  1.50       -55.6373   6.0000                                         
     3  2  2.50        -3.8151   7.0000                                         
     4  0  0.50        -4.2551   1.0000                                         
     4  1  1.50        -3.4015   0.0000                                         
     4  3  2.50        -1.3606   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     2     -3.8151135     23  2.300                                             
     2     -5.1756961     23  2.300                                             
     0     -4.2550963     23  2.300                                             
     0      7.2035603     23  2.300                                             
     1     -2.7211652     23  2.300                                             
     1     18.4316424     23  2.300                                             
  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=           2  read in
    real space projection operators read in
  non local Contribution for L=           2  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=           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  =           6
   number of lm-projection operators is LMMAX =          18

  PAW_PBE Fe 06Sep2000                  :
 energy of atom  1       EATOM= -594.3153
 kinetic energy error for atom=    0.0088 (will be added to EATOM!!)


 POSCAR: Fe2                                     
  positions in direct lattice
  No initial velocities read in
 exchange correlation table for  LEXCH =        8
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000



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


 ion  position               nearest neighbor table
   1  0.000  0.000  0.000-   2 2.49   2 2.49   2 2.49   2 2.49   2 2.87   2 2.87   2 2.87   2 2.87

   2  0.500  0.000  0.000-   1 2.49   1 2.49   1 2.49   1 2.49   1 2.87   1 2.87   1 2.87   1 2.87



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



 KPOINTS: Automatic kpoint scheme                 

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found     64 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.250000  0.000000  0.000000      1.000000
  0.500000  0.000000  0.000000      1.000000
 -0.250000  0.000000  0.000000      1.000000
  0.000000  0.250000  0.000000      1.000000
  0.250000  0.250000  0.000000      1.000000
  0.500000  0.250000  0.000000      1.000000
 -0.250000  0.250000  0.000000      1.000000
  0.000000  0.500000  0.000000      1.000000
  0.250000  0.500000  0.000000      1.000000
  0.500000  0.500000  0.000000      1.000000
 -0.250000  0.500000  0.000000      1.000000
  0.000000 -0.250000  0.000000      1.000000
  0.250000 -0.250000  0.000000      1.000000
  0.500000 -0.250000  0.000000      1.000000
 -0.250000 -0.250000  0.000000      1.000000
  0.000000  0.000000  0.250000      1.000000
  0.250000  0.000000  0.250000      1.000000
  0.500000  0.000000  0.250000      1.000000
 -0.250000  0.000000  0.250000      1.000000
  0.000000  0.250000  0.250000      1.000000
  0.250000  0.250000  0.250000      1.000000
  0.500000  0.250000  0.250000      1.000000
 -0.250000  0.250000  0.250000      1.000000
  0.000000  0.500000  0.250000      1.000000
  0.250000  0.500000  0.250000      1.000000
  0.500000  0.500000  0.250000      1.000000
 -0.250000  0.500000  0.250000      1.000000
  0.000000 -0.250000  0.250000      1.000000
  0.250000 -0.250000  0.250000      1.000000
  0.500000 -0.250000  0.250000      1.000000
 -0.250000 -0.250000  0.250000      1.000000
  0.000000  0.000000  0.500000      1.000000
  0.250000  0.000000  0.500000      1.000000
  0.500000  0.000000  0.500000      1.000000
 -0.250000  0.000000  0.500000      1.000000
  0.000000  0.250000  0.500000      1.000000
  0.250000  0.250000  0.500000      1.000000
  0.500000  0.250000  0.500000      1.000000
 -0.250000  0.250000  0.500000      1.000000
  0.000000  0.500000  0.500000      1.000000
  0.250000  0.500000  0.500000      1.000000
  0.500000  0.500000  0.500000      1.000000
 -0.250000  0.500000  0.500000      1.000000
  0.000000 -0.250000  0.500000      1.000000
  0.250000 -0.250000  0.500000      1.000000
  0.500000 -0.250000  0.500000      1.000000
 -0.250000 -0.250000  0.500000      1.000000
  0.000000  0.000000 -0.250000      1.000000
  0.250000  0.000000 -0.250000      1.000000
  0.500000  0.000000 -0.250000      1.000000
 -0.250000  0.000000 -0.250000      1.000000
  0.000000  0.250000 -0.250000      1.000000
  0.250000  0.250000 -0.250000      1.000000
  0.500000  0.250000 -0.250000      1.000000
 -0.250000  0.250000 -0.250000      1.000000
  0.000000  0.500000 -0.250000      1.000000
  0.250000  0.500000 -0.250000      1.000000
  0.500000  0.500000 -0.250000      1.000000
 -0.250000  0.500000 -0.250000      1.000000
  0.000000 -0.250000 -0.250000      1.000000
  0.250000 -0.250000 -0.250000      1.000000
  0.500000 -0.250000 -0.250000      1.000000
 -0.250000 -0.250000 -0.250000      1.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.000000  0.043554  0.043554      1.000000
  0.000000  0.087108  0.087108      1.000000
  0.000000 -0.043554 -0.043554      1.000000
  0.087108  0.000000  0.087108      1.000000
  0.087108  0.043554  0.130662      1.000000
  0.087108  0.087108  0.174216      1.000000
  0.087108 -0.043554  0.043554      1.000000
  0.174216  0.000000  0.174216      1.000000
  0.174216  0.043554  0.217770      1.000000
  0.174216  0.087108  0.261324      1.000000
  0.174216 -0.043554  0.130662      1.000000
 -0.087108  0.000000 -0.087108      1.000000
 -0.087108  0.043554 -0.043554      1.000000
 -0.087108  0.087108  0.000000      1.000000
 -0.087108 -0.043554 -0.130662      1.000000
  0.087108  0.087108  0.000000      1.000000
  0.087108  0.130662  0.043554      1.000000
  0.087108  0.174216  0.087108      1.000000
  0.087108  0.043554 -0.043554      1.000000
  0.174216  0.087108  0.087108      1.000000
  0.174216  0.130662  0.130662      1.000000
  0.174216  0.174216  0.174216      1.000000
  0.174216  0.043554  0.043554      1.000000
  0.261324  0.087108  0.174216      1.000000
  0.261324  0.130662  0.217770      1.000000
  0.261324  0.174216  0.261324      1.000000
  0.261324  0.043554  0.130662      1.000000
  0.000000  0.087108 -0.087108      1.000000
  0.000000  0.130662 -0.043554      1.000000
  0.000000  0.174216  0.000000      1.000000
  0.000000  0.043554 -0.130662      1.000000
  0.174216  0.174216  0.000000      1.000000
  0.174216  0.217770  0.043554      1.000000
  0.174216  0.261324  0.087108      1.000000
  0.174216  0.130662 -0.043554      1.000000
  0.261324  0.174216  0.087108      1.000000
  0.261324  0.217770  0.130662      1.000000
  0.261324  0.261324  0.174216      1.000000
  0.261324  0.130662  0.043554      1.000000
  0.348432  0.174216  0.174216      1.000000
  0.348432  0.217770  0.217770      1.000000
  0.348432  0.261324  0.261324      1.000000
  0.348432  0.130662  0.130662      1.000000
  0.087108  0.174216 -0.087108      1.000000
  0.087108  0.217770 -0.043554      1.000000
  0.087108  0.261324  0.000000      1.000000
  0.087108  0.130662 -0.130662      1.000000
 -0.087108 -0.087108  0.000000      1.000000
 -0.087108 -0.043554  0.043554      1.000000
 -0.087108  0.000000  0.087108      1.000000
 -0.087108 -0.130662 -0.043554      1.000000
  0.000000 -0.087108  0.087108      1.000000
  0.000000 -0.043554  0.130662      1.000000
  0.000000  0.000000  0.174216      1.000000
  0.000000 -0.130662  0.043554      1.000000
  0.087108 -0.087108  0.174216      1.000000
  0.087108 -0.043554  0.217770      1.000000
  0.087108  0.000000  0.261324      1.000000
  0.087108 -0.130662  0.130662      1.000000
 -0.174216 -0.087108 -0.087108      1.000000
 -0.174216 -0.043554 -0.043554      1.000000
 -0.174216  0.000000  0.000000      1.000000
 -0.174216 -0.130662 -0.130662      1.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =     64   k-points in BZ     NKDIM =     64   number of bands    NBANDS=     16
   number of dos      NEDOS =    301   number of ions     NIONS =      2
   non local maximal  LDIM  =      6   non local SUM 2l+1 LMDIM =     18
   total plane-waves  NPLWV =   8192
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  12542
   dimension x,y,z NGX =    32 NGY =   16 NGZ =   16
   dimension x,y,z NGXF=    64 NGYF=   32 NGZF=   32
   support grid    NGXF=    64 NGYF=   32 NGZF=   32
   ions per type =               2
   NGX,Y,Z   is equivalent  to a cutoff of  10.70, 10.70, 10.70 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  21.40, 21.40, 21.40 a.u.

 SYSTEM =  dft-agent Fe scf                        
 POSCAR =  Fe2                                     

 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  =      2    spin polarized calculation?
   LNONCOLLINEAR =      F non collinear calculations
   LSORBIT =      F    spin-orbit coupling
   INIWAV =      1    electr: 0-lowe 1-rand  2-diag
   LASPH  =      T    aspherical Exc in radial PAW
   METAGGA=      F    non-selfconsistent MetaGGA calc.

 Electronic Relaxation 1
   ENCUT  =  400.0 eV  29.40 Ry    5.42 a.u.   8.11  4.05  4.05*2*pi/ulx,y,z
   ENINI  =  400.0     initial cutoff
   ENAUG  =  511.4 eV  augmentation charge cutoff
   NELM   =    160;   NELMIN=  2; NELMDL= -5     # of ELM steps 
   EDIFF  = 0.1E-04   stopping-criterion for ELM
   LREAL  =      F    real-space projection
   NLSPLINE    = F    spline interpolate recip. space projectors
   LCOMPAT=      F    compatible to vasp.4.4
   GGA_COMPAT  = T    GGA compatible to vasp.4.4-vasp.4.6
   LMAXPAW     = -100 max onsite density
   LMAXMIX     =    2 max onsite mixed and CHGCAR
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   ROPT   =    0.00000
 Ionic relaxation
   EDIFFG = 0.1E-03   stopping-criterion for IOM
   NSW    =      0    number of steps for IOM
   NBLOCK =      1;   KBLOCK =      1    inner block; outer block 
   IBRION =     -1    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      0    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      2    stress and relaxation
   IWAVPR =     10    prediction:  0-non 1-charg 2-wave 3-comb
   ISYM   =     -1    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

   POTIM  = 0.5000    time-step for ionic-motion
   TEIN   =    0.0    initial temperature
   TEBEG  =    0.0;   TEEND  =   0.0 temperature during run
   SMASS  =  -3.00    Nose mass-parameter (am)
   estimated Nose-frequenzy (Omega)   =  0.10E-29 period in steps =****** mass=  -0.565E-27a.u.
   SCALEE = 1.0000    scale energy and forces
   NPACO  =    256;   APACO  = 16.0  distance and # of slots for P.C.
   PSTRESS=    0.0 pullay stress

  Mass of Ions in am
   POMASS =  55.85
  Ionic Valenz
   ZVAL   =   8.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00
  virtual crystal weights 
   VCA    =   1.00
   NELECT =      16.0000    total number of electrons
   NUPDOWN=      -1.0000    fix difference up-down

 DOS related values:
   EMIN   =  10.00;   EMAX   =-10.00  energy-range for DOS
   EFERMI =   0.00
   ISMEAR =     0;   SIGMA  =   0.10  broadening in eV -4-tet -1-fermi 0-gaus

 Electronic relaxation 2 (details)
   IALGO  =     38    algorithm
   LDIAG  =      T    sub-space diagonalisation (order eigenvalues)
   LSUBROT=      F    optimize rotation matrix (better conditioning)
   TURBO    =      0    0=normal 1=particle mesh
   IRESTART =      0    0=no restart 2=restart with 2 vectors
   NREBOOT  =      0    no. of reboots
   NMIN     =      0    reboot dimension
   EREF     =   0.00    reference energy to select bands
   IMIX   =      4    mixing-type and parameters
     AMIX     =   0.40;   BMIX     =  1.00
     AMIX_MAG =   1.60;   BMIX_MAG =  1.00
     AMIN     =   0.10
     WC   =   100.;   INIMIX=   1;  MIXPRE=   1;  MAXMIX= -45

 Intra band minimization:
   WEIMIN = 0.0000     energy-eigenvalue tresh-hold
   EBREAK =  0.16E-06  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      11.82        79.76
  Fermi-wavevector in a.u.,A,eV,Ry     =   1.437362  2.716221 28.109779  2.066010
  Thomas-Fermi vector in A             =   2.556448

 Write flags
   LWAVE        =      F    write WAVECAR
   LDOWNSAMPLE  =      F    k-point downsampling of WAVECAR
   LCHARG       =      T    write CHGCAR
   LVTOT        =      F    write LOCPOT, total local potential
   LVHAR        =      F    write LOCPOT, Hartree potential only
   LELF         =      F    write electronic localiz. function (ELF)
   LORBIT       =     11    0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes


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

 Exchange correlation treatment:
   GGA     =    PE    GGA type
   LEXCH   =     8    internal setting for exchange type
   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

 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
   LINTERFAST=   F  fast interpolation
   KINTER  =     0    interpolate to denser 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

 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



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


 Static calculation
 charge density and potential will be updated during run
 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            8
 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  =   0.10


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


  energy-cutoff  :      400.00
  volume of cell :       23.64
      direct lattice vectors                 reciprocal lattice vectors
    -2.870000000  2.870000000  2.870000000     0.000000000  0.174216028  0.174216028
     1.435000000 -1.435000000  1.435000000     0.348432056  0.000000000  0.348432056
     1.435000000  1.435000000 -1.435000000     0.348432056  0.348432056  0.000000000

  length of vectors
     4.970985818  2.485492909  2.485492909     0.246378669  0.492757339  0.492757339



 k-points in units of 2pi/SCALE and weight: Automatic kpoint scheme                 
   0.00000000  0.00000000  0.00000000       0.016
   0.00000000  0.04355401  0.04355401       0.016
   0.00000000  0.08710801  0.08710801       0.016
   0.00000000 -0.04355401 -0.04355401       0.016
   0.08710801  0.00000000  0.08710801       0.016
   0.08710801  0.04355401  0.13066202       0.016
   0.08710801  0.08710801  0.17421603       0.016
   0.08710801 -0.04355401  0.04355401       0.016
   0.17421603  0.00000000  0.17421603       0.016
   0.17421603  0.04355401  0.21777003       0.016
   0.17421603  0.08710801  0.26132404       0.016
   0.17421603 -0.04355401  0.13066202       0.016
  -0.08710801  0.00000000 -0.08710801       0.016
  -0.08710801  0.04355401 -0.04355401       0.016
  -0.08710801  0.08710801  0.00000000       0.016
  -0.08710801 -0.04355401 -0.13066202       0.016
   0.08710801  0.08710801  0.00000000       0.016
   0.08710801  0.13066202  0.04355401       0.016
   0.08710801  0.17421603  0.08710801       0.016
   0.08710801  0.04355401 -0.04355401       0.016
   0.17421603  0.08710801  0.08710801       0.016
   0.17421603  0.13066202  0.13066202       0.016
   0.17421603  0.17421603  0.17421603       0.016
   0.17421603  0.04355401  0.04355401       0.016
   0.26132404  0.08710801  0.17421603       0.016
   0.26132404  0.13066202  0.21777003       0.016
   0.26132404  0.17421603  0.26132404       0.016
   0.26132404  0.04355401  0.13066202       0.016
   0.00000000  0.08710801 -0.08710801       0.016
   0.00000000  0.13066202 -0.04355401       0.016
   0.00000000  0.17421603  0.00000000       0.016
   0.00000000  0.04355401 -0.13066202       0.016
   0.17421603  0.17421603  0.00000000       0.016
   0.17421603  0.21777003  0.04355401       0.016
   0.17421603  0.26132404  0.08710801       0.016
   0.17421603  0.13066202 -0.04355401       0.016
   0.26132404  0.17421603  0.08710801       0.016
   0.26132404  0.21777003  0.13066202       0.016
   0.26132404  0.26132404  0.17421603       0.016
   0.26132404  0.13066202  0.04355401       0.016
   0.34843206  0.17421603  0.17421603       0.016
   0.34843206  0.21777003  0.21777003       0.016
   0.34843206  0.26132404  0.26132404       0.016
   0.34843206  0.13066202  0.13066202       0.016
   0.08710801  0.17421603 -0.08710801       0.016
   0.08710801  0.21777003 -0.04355401       0.016
   0.08710801  0.26132404  0.00000000       0.016
   0.08710801  0.13066202 -0.13066202       0.016
  -0.08710801 -0.08710801  0.00000000       0.016
  -0.08710801 -0.04355401  0.04355401       0.016
  -0.08710801  0.00000000  0.08710801       0.016
  -0.08710801 -0.13066202 -0.04355401       0.016
   0.00000000 -0.08710801  0.08710801       0.016
   0.00000000 -0.04355401  0.13066202       0.016
   0.00000000  0.00000000  0.17421603       0.016
   0.00000000 -0.13066202  0.04355401       0.016
   0.08710801 -0.08710801  0.17421603       0.016
   0.08710801 -0.04355401  0.21777003       0.016
   0.08710801  0.00000000  0.26132404       0.016
   0.08710801 -0.13066202  0.13066202       0.016
  -0.17421603 -0.08710801 -0.08710801       0.016
  -0.17421603 -0.04355401 -0.04355401       0.016
  -0.17421603  0.00000000  0.00000000       0.016
  -0.17421603 -0.13066202 -0.13066202       0.016

 k-points in reciprocal lattice and weights: Automatic kpoint scheme                 
   0.00000000  0.00000000  0.00000000       0.016
   0.25000000  0.00000000  0.00000000       0.016
   0.50000000  0.00000000  0.00000000       0.016
  -0.25000000  0.00000000  0.00000000       0.016
   0.00000000  0.25000000  0.00000000       0.016
   0.25000000  0.25000000  0.00000000       0.016
   0.50000000  0.25000000  0.00000000       0.016
  -0.25000000  0.25000000  0.00000000       0.016
   0.00000000  0.50000000  0.00000000       0.016
   0.25000000  0.50000000  0.00000000       0.016
   0.50000000  0.50000000  0.00000000       0.016
  -0.25000000  0.50000000  0.00000000       0.016
   0.00000000 -0.25000000  0.00000000       0.016
   0.25000000 -0.25000000  0.00000000       0.016
   0.50000000 -0.25000000  0.00000000       0.016
  -0.25000000 -0.25000000  0.00000000       0.016
   0.00000000  0.00000000  0.25000000       0.016
   0.25000000  0.00000000  0.25000000       0.016
   0.50000000  0.00000000  0.25000000       0.016
  -0.25000000  0.00000000  0.25000000       0.016
   0.00000000  0.25000000  0.25000000       0.016
   0.25000000  0.25000000  0.25000000       0.016
   0.50000000  0.25000000  0.25000000       0.016
  -0.25000000  0.25000000  0.25000000       0.016
   0.00000000  0.50000000  0.25000000       0.016
   0.25000000  0.50000000  0.25000000       0.016
   0.50000000  0.50000000  0.25000000       0.016
  -0.25000000  0.50000000  0.25000000       0.016
   0.00000000 -0.25000000  0.25000000       0.016
   0.25000000 -0.25000000  0.25000000       0.016
   0.50000000 -0.25000000  0.25000000       0.016
  -0.25000000 -0.25000000  0.25000000       0.016
   0.00000000  0.00000000  0.50000000       0.016
   0.25000000  0.00000000  0.50000000       0.016
   0.50000000  0.00000000  0.50000000       0.016
  -0.25000000  0.00000000  0.50000000       0.016
   0.00000000  0.25000000  0.50000000       0.016
   0.25000000  0.25000000  0.50000000       0.016
   0.50000000  0.25000000  0.50000000       0.016
  -0.25000000  0.25000000  0.50000000       0.016
   0.00000000  0.50000000  0.50000000       0.016
   0.25000000  0.50000000  0.50000000       0.016
   0.50000000  0.50000000  0.50000000       0.016
  -0.25000000  0.50000000  0.50000000       0.016
   0.00000000 -0.25000000  0.50000000       0.016
   0.25000000 -0.25000000  0.50000000       0.016
   0.50000000 -0.25000000  0.50000000       0.016
  -0.25000000 -0.25000000  0.50000000       0.016
   0.00000000  0.00000000 -0.25000000       0.016
   0.25000000  0.00000000 -0.25000000       0.016
   0.50000000  0.00000000 -0.25000000       0.016
  -0.25000000  0.00000000 -0.25000000       0.016
   0.00000000  0.25000000 -0.25000000       0.016
   0.25000000  0.25000000 -0.25000000       0.016
   0.50000000  0.25000000 -0.25000000       0.016
  -0.25000000  0.25000000 -0.25000000       0.016
   0.00000000  0.50000000 -0.25000000       0.016
   0.25000000  0.50000000 -0.25000000       0.016
   0.50000000  0.50000000 -0.25000000       0.016
  -0.25000000  0.50000000 -0.25000000       0.016
   0.00000000 -0.25000000 -0.25000000       0.016
   0.25000000 -0.25000000 -0.25000000       0.016
   0.50000000 -0.25000000 -0.25000000       0.016
  -0.25000000 -0.25000000 -0.25000000       0.016

 position of ions in fractional coordinates (direct lattice) 
   0.00000000  0.00000000  0.00000000
   0.50000000  0.00000000  0.00000000

 position of ions in cartesian coordinates  (Angst):
   0.00000000  0.00000000  0.00000000
  -1.43500000  1.43500000  1.43500000



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


 k-point  1 :   0.0000 0.0000 0.0000  plane waves:     415
 k-point  2 :   0.2500 0.0000 0.0000  plane waves:     423
 k-point  3 :   0.5000 0.0000 0.0000  plane waves:     418
 k-point  4 :  -0.2500 0.0000 0.0000  plane waves:     423
 k-point  5 :   0.0000 0.2500 0.0000  plane waves:     430
 k-point  6 :   0.2500 0.2500 0.0000  plane waves:     420
 k-point  7 :   0.5000 0.2500 0.0000  plane waves:     430
 k-point  8 :  -0.2500 0.2500 0.0000  plane waves:     427
 k-point  9 :   0.0000 0.5000 0.0000  plane waves:     428
 k-point 10 :   0.2500 0.5000 0.0000  plane waves:     424
 k-point 11 :   0.5000 0.5000 0.0000  plane waves:     442
 k-point 12 :  -0.2500 0.5000 0.0000  plane waves:     424
 k-point 13 :   0.0000-0.2500 0.0000  plane waves:     430
 k-point 14 :   0.2500-0.2500 0.0000  plane waves:     427
 k-point 15 :   0.5000-0.2500 0.0000  plane waves:     430
 k-point 16 :  -0.2500-0.2500 0.0000  plane waves:     420
 k-point 17 :   0.0000 0.0000 0.2500  plane waves:     430
 k-point 18 :   0.2500 0.0000 0.2500  plane waves:     420
 k-point 19 :   0.5000 0.0000 0.2500  plane waves:     430
 k-point 20 :  -0.2500 0.0000 0.2500  plane waves:     427
 k-point 21 :   0.0000 0.2500 0.2500  plane waves:     442
 k-point 22 :   0.2500 0.2500 0.2500  plane waves:     434
 k-point 23 :   0.5000 0.2500 0.2500  plane waves:     425
 k-point 24 :  -0.2500 0.2500 0.2500  plane waves:     434
 k-point 25 :   0.0000 0.5000 0.2500  plane waves:     437
 k-point 26 :   0.2500 0.5000 0.2500  plane waves:     435
 k-point 27 :   0.5000 0.5000 0.2500  plane waves:     437
 k-point 28 :  -0.2500 0.5000 0.2500  plane waves:     428
 k-point 29 :   0.0000-0.2500 0.2500  plane waves:     425
 k-point 30 :   0.2500-0.2500 0.2500  plane waves:     432
 k-point 31 :   0.5000-0.2500 0.2500  plane waves:     418
 k-point 32 :  -0.2500-0.2500 0.2500  plane waves:     432
 k-point 33 :   0.0000 0.0000 0.5000  plane waves:     428
 k-point 34 :   0.2500 0.0000 0.5000  plane waves:     424
 k-point 35 :   0.5000 0.0000 0.5000  plane waves:     442
 k-point 36 :  -0.2500 0.0000 0.5000  plane waves:     424
 k-point 37 :   0.0000 0.2500 0.5000  plane waves:     437
 k-point 38 :   0.2500 0.2500 0.5000  plane waves:     435
 k-point 39 :   0.5000 0.2500 0.5000  plane waves:     437
 k-point 40 :  -0.2500 0.2500 0.5000  plane waves:     428
 k-point 41 :   0.0000 0.5000 0.5000  plane waves:     450
 k-point 42 :   0.2500 0.5000 0.5000  plane waves:     438
 k-point 43 :   0.5000 0.5000 0.5000  plane waves:     432
 k-point 44 :  -0.2500 0.5000 0.5000  plane waves:     438
 k-point 45 :   0.0000-0.2500 0.5000  plane waves:     437
 k-point 46 :   0.2500-0.2500 0.5000  plane waves:     428
 k-point 47 :   0.5000-0.2500 0.5000  plane waves:     437
 k-point 48 :  -0.2500-0.2500 0.5000  plane waves:     435
 k-point 49 :   0.0000 0.0000-0.2500  plane waves:     430
 k-point 50 :   0.2500 0.0000-0.2500  plane waves:     427
 k-point 51 :   0.5000 0.0000-0.2500  plane waves:     430
 k-point 52 :  -0.2500 0.0000-0.2500  plane waves:     420
 k-point 53 :   0.0000 0.2500-0.2500  plane waves:     425
 k-point 54 :   0.2500 0.2500-0.2500  plane waves:     432
 k-point 55 :   0.5000 0.2500-0.2500  plane waves:     418
 k-point 56 :  -0.2500 0.2500-0.2500  plane waves:     432
 k-point 57 :   0.0000 0.5000-0.2500  plane waves:     437
 k-point 58 :   0.2500 0.5000-0.2500  plane waves:     428
 k-point 59 :   0.5000 0.5000-0.2500  plane waves:     437
 k-point 60 :  -0.2500 0.5000-0.2500  plane waves:     435
 k-point 61 :   0.0000-0.2500-0.2500  plane waves:     442
 k-point 62 :   0.2500-0.2500-0.2500  plane waves:     434
 k-point 63 :   0.5000-0.2500-0.2500  plane waves:     425
 k-point 64 :  -0.2500-0.2500-0.2500  plane waves:     434

 maximum and minimum number of plane-waves per node :       450      415

 maximum number of plane-waves:       450
 maximum index in each direction: 
   IXMAX=    8   IYMAX=    4   IZMAX=    4
   IXMIN=   -8   IYMIN=   -4   IZMIN=   -4


 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    37929. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       4217. kBytes
   fftplans  :        329. kBytes
   grid      :       1290. kBytes
   one-center:         62. kBytes
   wavefun   :       2031. kBytes

     INWAV:  cpu time    0.0000: real time    0.0001
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 15   NGY =  9   NGZ =  9
  (NGX  = 64   NGY  = 32   NGZ  = 32)
  gives a total of   1215 points

 initial charge density was supplied:
 charge density of overlapping atoms calculated
 number of electron      16.0000000 magnetization       0.0000000
 keeping initial charge density in first step


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


 Maximum index for augmentation-charges         1391 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.618
 Maximum number of real-space cells 2x 4x 4
 Maximum number of reciprocal cells 4x 2x 2

    FEWALD:  cpu time    0.0005: real time    0.0005


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


    POTLOK:  cpu time    0.0052: real time    0.0066
    SETDIJ:  cpu time    0.2199: real time    0.2215
     EDDAV:  cpu time    0.2850: real time    0.2868
       DOS:  cpu time    0.0007: real time    0.0007
    --------------------------------------------
      LOOP:  cpu time    0.5108: real time    0.5156

 eigenvalue-minimisations  :  4312
 total energy-change (2. order) : 0.6259838E+02  (-0.6185462E+03)
 number of electron      16.0000000 magnetization       0.0000000
 augmentation part       16.0000000 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       116.94426327
  Ewald energy   TEWEN  =     -1168.59512009
  -Hartree energ DENC   =      -229.16404728
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         9.62006658
  PAW double counting   =      1107.51853371    -1122.97057422
  entropy T*S    EENTRO =        -0.00985322
  eigenvalues    EBANDS =       160.64205619
  atomic energy  EATOM  =      1188.61305229
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        62.59837722 eV

  energy without entropy =       62.60823045  energy(sigma->0) =       62.60330384


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




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


     EDDAV:  cpu time    0.2727: real time    0.2748
       DOS:  cpu time    0.0005: real time    0.0006
    --------------------------------------------
      LOOP:  cpu time    0.2732: real time    0.2753

 eigenvalue-minimisations  :  4104
 total energy-change (2. order) :-0.7947444E+02  (-0.7076906E+02)
 number of electron      16.0000000 magnetization       0.0000000
 augmentation part       16.0000000 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       116.94426327
  Ewald energy   TEWEN  =     -1168.59512009
  -Hartree energ DENC   =      -229.16404728
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         9.62006658
  PAW double counting   =      1107.51853371    -1122.97057422
  entropy T*S    EENTRO =        -0.01692063
  eigenvalues    EBANDS =        81.17467910
  atomic energy  EATOM  =      1188.61305229
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.87606727 eV

  energy without entropy =      -16.85914664  energy(sigma->0) =      -16.86760695


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




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


     EDDAV:  cpu time    0.3127: real time    0.3148
       DOS:  cpu time    0.0005: real time    0.0006
    --------------------------------------------
      LOOP:  cpu time    0.3132: real time    0.3153

 eigenvalue-minimisations  :  4912
 total energy-change (2. order) :-0.1656367E+01  (-0.1590074E+01)
 number of electron      16.0000000 magnetization       0.0000000
 augmentation part       16.0000000 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       116.94426327
  Ewald energy   TEWEN  =     -1168.59512009
  -Hartree energ DENC   =      -229.16404728
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         9.62006658
  PAW double counting   =      1107.51853371    -1122.97057422
  entropy T*S    EENTRO =        -0.01804836
  eigenvalues    EBANDS =        79.51943969
  atomic energy  EATOM  =      1188.61305229
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.53243441 eV

  energy without entropy =      -18.51438605  energy(sigma->0) =      -18.52341023


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




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


     EDDAV:  cpu time    0.3178: real time    0.3202
       DOS:  cpu time    0.0005: real time    0.0006
    --------------------------------------------
      LOOP:  cpu time    0.3183: real time    0.3208

 eigenvalue-minimisations  :  4728
 total energy-change (2. order) :-0.1106018E-01  (-0.1105846E-01)
 number of electron      16.0000000 magnetization       0.0000000
 augmentation part       16.0000000 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       116.94426327
  Ewald energy   TEWEN  =     -1168.59512009
  -Hartree energ DENC   =      -229.16404728
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         9.62006658
  PAW double counting   =      1107.51853371    -1122.97057422
  entropy T*S    EENTRO =        -0.01805658
  eigenvalues    EBANDS =        79.50838773
  atomic energy  EATOM  =      1188.61305229
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.54349459 eV

  energy without entropy =      -18.52543801  energy(sigma->0) =      -18.53446630


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




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


     EDDAV:  cpu time    0.3240: real time    0.3266
       DOS:  cpu time    0.0005: real time    0.0006
    CHARGE:  cpu time    0.0149: real time    0.0150
    MIXING:  cpu time    0.0004: real time    0.0004
    --------------------------------------------
      LOOP:  cpu time    0.3398: real time    0.3425

 eigenvalue-minimisations  :  4976
 total energy-change (2. order) :-0.1682449E-03  (-0.1682443E-03)
 number of electron      15.9999982 magnetization       0.0000000
 augmentation part        7.1591047 magnetization      -0.0000021

 Broyden mixing:
  rms(total) = 0.15709E+01    rms(broyden)= 0.15707E+01
  rms(prec ) = 0.28494E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       116.94426327
  Ewald energy   TEWEN  =     -1168.59512009
  -Hartree energ DENC   =      -229.16404728
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         9.62006658
  PAW double counting   =      1107.51853371    -1122.97057422
  entropy T*S    EENTRO =        -0.01805685
  eigenvalues    EBANDS =        79.50821975
  atomic energy  EATOM  =      1188.61305229
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.54366284 eV

  energy without entropy =      -18.52560599  energy(sigma->0) =      -18.53463441


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




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


    POTLOK:  cpu time    0.0044: real time    0.0047
    SETDIJ:  cpu time    0.2343: real time    0.2360
     EDDAV:  cpu time    0.2787: real time    0.2805
       DOS:  cpu time    0.0006: real time    0.0006
    CHARGE:  cpu time    0.0148: real time    0.0149
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.5330: real time    0.5369

 eigenvalue-minimisations  :  4200
 total energy-change (2. order) : 0.2251927E+01  (-0.1096063E+01)
 number of electron      15.9999978 magnetization      -0.0000091
 augmentation part        8.6597299 magnetization      -0.0000181

 Broyden mixing:
  rms(total) = 0.76623E+00    rms(broyden)= 0.76598E+00
  rms(prec ) = 0.94813E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6213
  0.6213

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       116.94426327
  Ewald energy   TEWEN  =     -1168.59512009
  -Hartree energ DENC   =      -193.71661086
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         7.34570452
  PAW double counting   =      1194.76596316    -1205.58666540
  entropy T*S    EENTRO =        -0.01726227
  eigenvalues    EBANDS =        43.95493952
  atomic energy  EATOM  =      1188.61305229
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.29173586 eV

  energy without entropy =      -16.27447359  energy(sigma->0) =      -16.28310473


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




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


    POTLOK:  cpu time    0.0042: real time    0.0044
    SETDIJ:  cpu time    0.2324: real time    0.2335
     EDDAV:  cpu time    0.3003: real time    0.3023
       DOS:  cpu time    0.0005: real time    0.0006
    CHARGE:  cpu time    0.0147: real time    0.0148
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.5524: real time    0.5557

 eigenvalue-minimisations  :  4616
 total energy-change (2. order) : 0.2380511E+00  (-0.1069902E+00)
 number of electron      15.9999979 magnetization      -0.0000256
 augmentation part        8.2780887 magnetization       0.0002055

 Broyden mixing:
  rms(total) = 0.38187E+00    rms(broyden)= 0.38185E+00
  rms(prec ) = 0.40930E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7843
  1.0528  0.5158

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       116.94426327
  Ewald energy   TEWEN  =     -1168.59512009
  -Hartree energ DENC   =      -200.00953340
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         7.77447098
  PAW double counting   =      1264.93774763    -1279.36767782
  entropy T*S    EENTRO =        -0.01568307
  eigenvalues    EBANDS =        53.66479544
  atomic energy  EATOM  =      1188.61305229
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.05368477 eV

  energy without entropy =      -16.03800170  energy(sigma->0) =      -16.04584323


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




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


    POTLOK:  cpu time    0.0042: real time    0.0044
    SETDIJ:  cpu time    0.2293: real time    0.2304
     EDDAV:  cpu time    0.3133: real time    0.3152
       DOS:  cpu time    0.0005: real time    0.0006
    CHARGE:  cpu time    0.0139: real time    0.0140
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.5614: real time    0.5648

 eigenvalue-minimisations  :  4656
 total energy-change (2. order) : 0.4707805E-02  (-0.1958215E-02)
 number of electron      15.9999979 magnetization       0.0009697
 augmentation part        8.2672676 magnetization       0.0008163

 Broyden mixing:
  rms(total) = 0.11726E+00    rms(broyden)= 0.11724E+00
  rms(prec ) = 0.17402E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0089
  1.6661  0.6803  0.6803

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       116.94426327
  Ewald energy   TEWEN  =     -1168.59512009
  -Hartree energ DENC   =      -199.07303214
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         7.65522800
  PAW double counting   =      1302.57795468    -1318.05711421
  entropy T*S    EENTRO =        -0.01417107
  eigenvalues    EBANDS =        53.89996231
  atomic energy  EATOM  =      1188.61305229
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.04897696 eV

  energy without entropy =      -16.03480589  energy(sigma->0) =      -16.04189143


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




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


    POTLOK:  cpu time    0.0041: real time    0.0044
    SETDIJ:  cpu time    0.2229: real time    0.2238
     EDDAV:  cpu time    0.4002: real time    0.4026
       DOS:  cpu time    0.0005: real time    0.0006
    CHARGE:  cpu time    0.0141: real time    0.0141
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.6420: real time    0.6457

 eigenvalue-minimisations  :  6552
 total energy-change (2. order) : 0.9256959E-02  (-0.3948991E-03)
 number of electron      15.9999979 magnetization      -0.0056398
 augmentation part        8.2897658 magnetization      -0.0043515

 Broyden mixing:
  rms(total) = 0.35666E-01    rms(broyden)= 0.35642E-01
  rms(prec ) = 0.56712E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0483
  1.9337  0.8060  0.8060  0.6474

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       116.94426327
  Ewald energy   TEWEN  =     -1168.59512009
  -Hartree energ DENC   =      -197.18733378
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         7.53182054
  PAW double counting   =      1352.23731234    -1368.91254273
  entropy T*S    EENTRO =        -0.01346977
  eigenvalues    EBANDS =        53.34229792
  atomic energy  EATOM  =      1188.61305229
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.03972000 eV

  energy without entropy =      -16.02625023  energy(sigma->0) =      -16.03298512


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




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


    POTLOK:  cpu time    0.0040: real time    0.0043
    SETDIJ:  cpu time    0.2273: real time    0.2284
     EDDAV:  cpu time    0.3724: real time    0.3748
       DOS:  cpu time    0.0005: real time    0.0006
    CHARGE:  cpu time    0.0144: real time    0.0145
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.6188: real time    0.6228

 eigenvalue-minimisations  :  6000
 total energy-change (2. order) : 0.2851697E-03  (-0.1673720E-03)
 number of electron      15.9999979 magnetization       0.0014336
 augmentation part        8.2985666 magnetization      -0.0085753

 Broyden mixing:
  rms(total) = 0.34586E-01    rms(broyden)= 0.34579E-01
  rms(prec ) = 0.84952E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9434
  2.0052  0.8833  0.7500  0.6616  0.4167

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       116.94426327
  Ewald energy   TEWEN  =     -1168.59512009
  -Hartree energ DENC   =      -196.42089222
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         7.50882189
  PAW double counting   =      1374.72673470    -1391.90734427
  entropy T*S    EENTRO =        -0.01353488
  eigenvalues    EBANDS =        53.10458448
  atomic energy  EATOM  =      1188.61305229
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.03943483 eV

  energy without entropy =      -16.02589995  energy(sigma->0) =      -16.03266739


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




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


    POTLOK:  cpu time    0.0043: real time    0.0046
    SETDIJ:  cpu time    0.2276: real time    0.2289
     EDDAV:  cpu time    0.3477: real time    0.3500
       DOS:  cpu time    0.0005: real time    0.0006
    CHARGE:  cpu time    0.0140: real time    0.0141
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.5944: real time    0.5984

 eigenvalue-minimisations  :  5576
 total energy-change (2. order) : 0.5584033E-03  (-0.1159305E-03)
 number of electron      15.9999979 magnetization       0.0007557
 augmentation part        8.2996899 magnetization       0.0027524

 Broyden mixing:
  rms(total) = 0.10875E-01    rms(broyden)= 0.10866E-01
  rms(prec ) = 0.20359E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0106
  2.3341  1.2794  0.8727  0.7719  0.6423  0.1630

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       116.94426327
  Ewald energy   TEWEN  =     -1168.59512009
  -Hartree energ DENC   =      -196.31497263
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         7.50842339
  PAW double counting   =      1378.17688694    -1395.43216668
  entropy T*S    EENTRO =        -0.01342303
  eigenvalues    EBANDS =        53.07418012
  atomic energy  EATOM  =      1188.61305229
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.03887643 eV

  energy without entropy =      -16.02545340  energy(sigma->0) =      -16.03216492


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




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


    POTLOK:  cpu time    0.0040: real time    0.0043
    SETDIJ:  cpu time    0.2268: real time    0.2280
     EDDAV:  cpu time    0.3420: real time    0.3443
       DOS:  cpu time    0.0005: real time    0.0006
    CHARGE:  cpu time    0.0141: real time    0.0141
    MIXING:  cpu time    0.0003: real time    0.0003
    --------------------------------------------
      LOOP:  cpu time    0.5877: real time    0.5915

 eigenvalue-minimisations  :  5432
 total energy-change (2. order) :-0.7776384E-04  (-0.1817328E-04)
 number of electron      15.9999979 magnetization       0.0006201
 augmentation part        8.2993375 magnetization       0.0005186

 Broyden mixing:
  rms(total) = 0.48438E-02    rms(broyden)= 0.48382E-02
  rms(prec ) = 0.56641E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0273
  2.5339  1.4924  0.8178  0.8178  0.6420  0.7264  0.1610

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       116.94426327
  Ewald energy   TEWEN  =     -1168.59512009
  -Hartree energ DENC   =      -196.27582228
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         7.52099623
  PAW double counting   =      1381.10431392    -1398.41091408
  entropy T*S    EENTRO =        -0.01309003
  eigenvalues    EBANDS =        53.07336659
  atomic energy  EATOM  =      1188.61305229
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.03895419 eV

  energy without entropy =      -16.02586416  energy(sigma->0) =      -16.03240918


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




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


    POTLOK:  cpu time    0.0041: real time    0.0043
    SETDIJ:  cpu time    0.2168: real time    0.2180
     EDDAV:  cpu time    0.2555: real time    0.2577
       DOS:  cpu time    0.0005: real time    0.0005
    --------------------------------------------
      LOOP:  cpu time    0.4769: real time    0.4806

 eigenvalue-minimisations  :  3608
 total energy-change (2. order) :-0.4004899E-05  (-0.1124902E-05)
 number of electron      15.9999979 magnetization       0.0006201
 augmentation part        8.2993375 magnetization       0.0005186

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       116.94426327
  Ewald energy   TEWEN  =     -1168.59512009
  -Hartree energ DENC   =      -196.27456971
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         7.52053018
  PAW double counting   =      1381.65725949    -1398.96524059
  entropy T*S    EENTRO =        -0.01306539
  eigenvalues    EBANDS =        53.07393237
  atomic energy  EATOM  =      1188.61305229
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.03895820 eV

  energy without entropy =      -16.02589280  energy(sigma->0) =      -16.03242550


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




 average (electrostatic) potential at core
  the test charge radii are     1.0103
  (the norm of the test charge is              1.0000)
       1 -43.7353       2 -43.7348



 E-fermi :   5.6903     XC(G=0): -12.8989     alpha+bet :-13.1138


 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -2.7005      1.00000
      2       1.2325      1.00000
      3       2.9096      1.00000
      4       3.8328      1.00000
      5       3.9766      1.00000
      6       4.3599      1.00000
      7       4.4803      1.00000
      8       4.7795      1.00000
      9       5.9631      0.00006
     10       6.8292      0.00000
     11       7.0100      0.00000
     12       7.0187      0.00000
     13      13.0915      0.00000
     14      23.4934      0.00000
     15      25.2752      0.00000
     16      28.5688      0.00000

 k-point     2 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -2.0823      1.00000
      2       1.0061      1.00000
      3       3.0153      1.00000
      4       3.8537      1.00000
      5       4.0876      1.00000
      6       4.2326      1.00000
      7       4.2365      1.00000
      8       4.4702      1.00000
      9       5.0066      1.00000
     10       6.6344      0.00000
     11       6.7523      0.00000
     12       6.9905      0.00000
     13      15.8474      0.00000
     14      24.2491      0.00000
     15      26.3501      0.00000
     16      26.6587      0.00000

 k-point     3 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -0.5619      1.00000
      2      -0.3236      1.00000
      3       3.1486      1.00000
      4       3.2213      1.00000
      5       4.0781      1.00000
      6       4.3504      1.00000
      7       4.4417      1.00000
      8       4.4601      1.00000
      9       4.4840      1.00000
     10       6.1559      0.00000
     11       6.6779      0.00000
     12       6.9712      0.00000
     13      20.9995      0.00000
     14      21.1859      0.00000
     15      26.2592      0.00000
     16      26.3896      0.00000

 k-point     4 :      -0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -2.0823      1.00000
      2       1.0061      1.00000
      3       3.0153      1.00000
      4       3.8537      1.00000
      5       4.0876      1.00000
      6       4.2326      1.00000
      7       4.2365      1.00000
      8       4.4702      1.00000
      9       5.0066      1.00000
     10       6.6344      0.00000
     11       6.7523      0.00000
     12       6.9905      0.00000
     13      15.8474      0.00000
     14      24.2491      0.00000
     15      26.3501      0.00000
     16      26.6587      0.00000

 k-point     5 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -0.4493      1.00000
      2       1.9845      1.00000
      3       2.7992      1.00000
      4       3.1965      1.00000
      5       3.5530      1.00000
      6       4.2269      1.00000
      7       4.5027      1.00000
      8       4.6822      1.00000
      9       5.5390      0.98382
     10       6.7664      0.00000
     11       6.8649      0.00000
     12       8.4333      0.00000
     13      16.5275      0.00000
     14      17.3218      0.00000
     15      21.1018      0.00000
     16      24.7739      0.00000

 k-point     6 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1       0.7956      1.00000
      2       0.8061      1.00000
      3       2.9795      1.00000
      4       3.2782      1.00000
      5       3.3880      1.00000
      6       3.8880      1.00000
      7       4.5163      1.00000
      8       4.7416      1.00000
      9       6.2340      0.00000
     10       6.6669      0.00000
     11       6.8019      0.00000
     12       6.8655      0.00000
     13      18.4575      0.00000
     14      18.7612      0.00000
     15      22.2726      0.00000
     16      22.2814      0.00000

 k-point     7 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -0.4493      1.00000
      2       1.9845      1.00000
      3       2.7991      1.00000
      4       3.1965      1.00000
      5       3.5530      1.00000
      6       4.2267      1.00000
      7       4.5027      1.00000
      8       4.6823      1.00000
      9       5.5392      0.98371
     10       6.7665      0.00000
     11       6.8648      0.00000
     12       8.4332      0.00000
     13      16.5276      0.00000
     14      17.3218      0.00000
     15      21.1018      0.00000
     16      24.7739      0.00000

 k-point     8 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -0.9355      1.00000
      2       2.2155      1.00000
      3       2.9325      1.00000
      4       2.9750      1.00000
      5       3.8774      1.00000
      6       4.0499      1.00000
      7       4.7045      1.00000
      8       4.7434      1.00000
      9       5.3638      1.00000
     10       6.7842      0.00000
     11       6.8700      0.00000
     12      10.6806      0.00000
     13      13.2880      0.00000
     14      16.3808      0.00000
     15      23.7041      0.00000
     16      24.2750      0.00000

 k-point     9 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1       1.0925      1.00000
      2       1.3944      1.00000
      3       2.7428      1.00000
      4       3.1865      1.00000
      5       4.7207      1.00000
      6       4.7371      1.00000
      7       5.9789      0.00002
      8       6.0319      0.00000
      9       6.3976      0.00000
     10       6.8431      0.00000
     11       6.8652      0.00000
     12       7.3092      0.00000
     13      13.0254      0.00000
     14      13.1781      0.00000
     15      23.3801      0.00000
     16      23.5517      0.00000

 k-point    10 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1       1.4265      1.00000
      2       1.5664      1.00000
      3       2.8340      1.00000
      4       3.2464      1.00000
      5       4.1909      1.00000
      6       4.4094      1.00000
      7       4.8869      1.00000
      8       5.0575      1.00000
      9       6.7046      0.00000
     10       7.1919      0.00000
     11       7.4989      0.00000
     12       8.2422      0.00000
     13      14.0176      0.00000
     14      14.0681      0.00000
     15      20.9138      0.00000
     16      21.1088      0.00000

 k-point    11 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1       1.7816      1.00000
      2       2.2783      1.00000
      3       2.4725      1.00000
      4       3.0154      1.00000
      5       3.7373      1.00000
      6       4.0115      1.00000
      7       4.3742      1.00000
      8       4.9169      1.00000
      9       6.5831      0.00000
     10       7.1701      0.00000
     11       7.9249      0.00000
     12       8.8510      0.00000
     13      16.3612      0.00000
     14      16.6252      0.00000
     15      17.1464      0.00000
     16      17.5752      0.00000

 k-point    12 :      -0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1       1.4265      1.00000
      2       1.5664      1.00000
      3       2.8340      1.00000
      4       3.2464      1.00000
      5       4.1909      1.00000
      6       4.4094      1.00000
      7       4.8869      1.00000
      8       5.0575      1.00000
      9       6.7046      0.00000
     10       7.1919      0.00000
     11       7.4989      0.00000
     12       8.2422      0.00000
     13      14.0176      0.00000
     14      14.0681      0.00000
     15      20.9138      0.00000
     16      21.1088      0.00000

 k-point    13 :       0.0000   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -0.4493      1.00000
      2       1.9845      1.00000
      3       2.7992      1.00000
      4       3.1965      1.00000
      5       3.5530      1.00000
      6       4.2269      1.00000
      7       4.5027      1.00000
      8       4.6822      1.00000
      9       5.5390      0.98382
     10       6.7664      0.00000
     11       6.8649      0.00000
     12       8.4333      0.00000
     13      16.5275      0.00000
     14      17.3218      0.00000
     15      21.1018      0.00000
     16      24.7739      0.00000

 k-point    14 :       0.2500   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -0.9355      1.00000
      2       2.2155      1.00000
      3       2.9325      1.00000
      4       2.9750      1.00000
      5       3.8774      1.00000
      6       4.0499      1.00000
      7       4.7045      1.00000
      8       4.7434      1.00000
      9       5.3638      1.00000
     10       6.7842      0.00000
     11       6.8700      0.00000
     12      10.6806      0.00000
     13      13.2880      0.00000
     14      16.3808      0.00000
     15      23.7041      0.00000
     16      24.2750      0.00000

 k-point    15 :       0.5000   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -0.4493      1.00000
      2       1.9845      1.00000
      3       2.7991      1.00000
      4       3.1965      1.00000
      5       3.5530      1.00000
      6       4.2267      1.00000
      7       4.5027      1.00000
      8       4.6823      1.00000
      9       5.5392      0.98371
     10       6.7665      0.00000
     11       6.8648      0.00000
     12       8.4332      0.00000
     13      16.5276      0.00000
     14      17.3218      0.00000
     15      21.1018      0.00000
     16      24.7739      0.00000

 k-point    16 :      -0.2500   -0.2500    0.0000
  band No.  band energies     occupation 
      1       0.7956      1.00000
      2       0.8061      1.00000
      3       2.9795      1.00000
      4       3.2782      1.00000
      5       3.3880      1.00000
      6       3.8880      1.00000
      7       4.5163      1.00000
      8       4.7416      1.00000
      9       6.2340      0.00000
     10       6.6669      0.00000
     11       6.8019      0.00000
     12       6.8655      0.00000
     13      18.4575      0.00000
     14      18.7612      0.00000
     15      22.2726      0.00000
     16      22.2814      0.00000

 k-point    17 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1      -0.4493      1.00000
      2       1.9845      1.00000
      3       2.7992      1.00000
      4       3.1965      1.00000
      5       3.5530      1.00000
      6       4.2268      1.00000
      7       4.5027      1.00000
      8       4.6823      1.00000
      9       5.5391      0.98374
     10       6.7666      0.00000
     11       6.8648      0.00000
     12       8.4332      0.00000
     13      16.5275      0.00000
     14      17.3218      0.00000
     15      21.1018      0.00000
     16      24.7739      0.00000

 k-point    18 :       0.2500    0.0000    0.2500
  band No.  band energies     occupation 
      1       0.7956      1.00000
      2       0.8061      1.00000
      3       2.9795      1.00000
      4       3.2782      1.00000
      5       3.3880      1.00000
      6       3.8880      1.00000
      7       4.5163      1.00000
      8       4.7416      1.00000
      9       6.2340      0.00000
     10       6.6669      0.00000
     11       6.8019      0.00000
     12       6.8655      0.00000
     13      18.4575      0.00000
     14      18.7612      0.00000
     15      22.2726      0.00000
     16      22.2814      0.00000

 k-point    19 :       0.5000    0.0000    0.2500
  band No.  band energies     occupation 
      1      -0.4493      1.00000
      2       1.9845      1.00000
      3       2.7992      1.00000
      4       3.1965      1.00000
      5       3.5530      1.00000
      6       4.2269      1.00000
      7       4.5027      1.00000
      8       4.6823      1.00000
      9       5.5390      0.98380
     10       6.7664      0.00000
     11       6.8650      0.00000
     12       8.4333      0.00000
     13      16.5275      0.00000
     14      17.3218      0.00000
     15      21.1018      0.00000
     16      24.7739      0.00000

 k-point    20 :      -0.2500    0.0000    0.2500
  band No.  band energies     occupation 
      1      -0.9355      1.00000
      2       2.2155      1.00000
      3       2.9325      1.00000
      4       2.9750      1.00000
      5       3.8774      1.00000
      6       4.0499      1.00000
      7       4.7045      1.00000
      8       4.7434      1.00000
      9       5.3638      1.00000
     10       6.7842      0.00000
     11       6.8700      0.00000
     12      10.6806      0.00000
     13      13.2880      0.00000
     14      16.3808      0.00000
     15      23.7041      0.00000
     16      24.2750      0.00000

 k-point    21 :       0.0000    0.2500    0.2500
  band No.  band energies     occupation 
      1       1.8414      1.00000
      2       2.1301      1.00000
      3       2.7437      1.00000
      4       3.0133      1.00000
      5       3.1195      1.00000
      6       3.9538      1.00000
      7       5.1117      1.00000
      8       5.1518      1.00000
      9       6.2612      0.00000
     10       6.7239      0.00000
     11       8.3795      0.00000
     12       8.6686      0.00000
     13      16.4463      0.00000
     14      16.6582      0.00000
     15      17.1563      0.00000
     16      17.4466      0.00000

 k-point    22 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1       1.4416      1.00000
      2       2.4346      1.00000
      3       2.8521      1.00000
      4       3.0522      1.00000
      5       3.0702      1.00000
      6       4.2393      1.00000
      7       4.9237      1.00000
      8       5.1550      1.00000
      9       6.1428      0.00000
     10       6.3209      0.00000
     11       7.6058      0.00000
     12      10.8659      0.00000
     13      14.8175      0.00000
     14      15.8349      0.00000
     15      19.2077      0.00000
     16      19.3898      0.00000

 k-point    23 :       0.5000    0.2500    0.2500
  band No.  band energies     occupation 
      1       1.1961      1.00000
      2       2.7259      1.00000
      3       2.8635      1.00000
      4       2.9656      1.00000
      5       3.1477      1.00000
      6       4.6894      1.00000
      7       4.7179      1.00000
      8       5.1731      1.00000
      9       5.4075      0.99997
     10       6.3608      0.00000
     11       7.5331      0.00000
     12      14.1714      0.00000
     13      14.2083      0.00000
     14      14.2134      0.00000
     15      16.1555      0.00000
     16      22.2415      0.00000

 k-point    24 :      -0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1       1.4416      1.00000
      2       2.4346      1.00000
      3       2.8520      1.00000
      4       3.0522      1.00000
      5       3.0702      1.00000
      6       4.2394      1.00000
      7       4.9237      1.00000
      8       5.1550      1.00000
      9       6.1428      0.00000
     10       6.3209      0.00000
     11       7.6058      0.00000
     12      10.8659      0.00000
     13      14.8175      0.00000
     14      15.8349      0.00000
     15      19.2077      0.00000
     16      19.3898      0.00000

 k-point    25 :       0.0000    0.5000    0.2500
  band No.  band energies     occupation 
      1       1.7504      1.00000
      2       2.2424      1.00000
      3       2.3393      1.00000
      4       3.1611      1.00000
      5       3.3508      1.00000
      6       4.5745      1.00000
      7       5.1846      1.00000
      8       5.7292      0.29129
      9       6.1240      0.00000
     10       6.7430      0.00000
     11       8.5276      0.00000
     12      10.8985      0.00000
     13      13.4938      0.00000
     14      16.5463      0.00000
     15      17.3051      0.00000
     16      19.0824      0.00000

 k-point    26 :       0.2500    0.5000    0.2500
  band No.  band energies     occupation 
      1       1.8163      1.00000
      2       2.0476      1.00000
      3       2.2263      1.00000
      4       2.8719      1.00000
      5       3.3666      1.00000
      6       4.6833      1.00000
      7       5.5544      0.97267
      8       5.8958      0.00183
      9       6.3078      0.00000
     10       6.3693      0.00000
     11       8.2774      0.00000
     12      11.3097      0.00000
     13      15.4046      0.00000
     14      16.1241      0.00000
     15      16.4856      0.00000
     16      19.7933      0.00000

 k-point    27 :       0.5000    0.5000    0.2500
  band No.  band energies     occupation 
      1       1.7505      1.00000
      2       2.2424      1.00000
      3       2.3393      1.00000
      4       3.1611      1.00000
      5       3.3508      1.00000
      6       4.5744      1.00000
      7       5.1847      1.00000
      8       5.7290      0.29218
      9       6.1241      0.00000
     10       6.7431      0.00000
     11       8.5276      0.00000
     12      10.8985      0.00000
     13      13.4939      0.00000
     14      16.5463      0.00000
     15      17.3051      0.00000
     16      19.0824      0.00000

 k-point    28 :      -0.2500    0.5000    0.2500
  band No.  band energies     occupation 
      1       1.7215      1.00000
      2       2.3547      1.00000
      3       2.6277      1.00000
      4       3.2650      1.00000
      5       3.5534      1.00000
      6       3.9770      1.00000
      7       5.4124      0.99996
      8       5.5978      0.90457
      9       6.1667      0.00000
     10       6.6032      0.00000
     11       9.2366      0.00000
     12       9.4932      0.00000
     13      14.4000      0.00000
     14      14.6801      0.00000
     15      18.0254      0.00000
     16      18.3963      0.00000

 k-point    29 :       0.0000   -0.2500    0.2500
  band No.  band energies     occupation 
      1      -0.4503      1.00000
      2       2.0019      1.00000
      3       2.4377      1.00000
      4       3.3020      1.00000
      5       3.6177      1.00000
      6       4.3004      1.00000
      7       5.2738      1.00000
      8       5.6276      0.81254
      9       5.8429      0.01546
     10       5.9389      0.00022
     11       6.8394      0.00000
     12      10.8783      0.00000
     13      13.5119      0.00000
     14      19.0725      0.00000
     15      21.0987      0.00000
     16      22.4884      0.00000

 k-point    30 :       0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1       0.0488      1.00000
      2       1.9044      1.00000
      3       2.5978      1.00000
      4       3.5700      1.00000
      5       3.6157      1.00000
      6       4.3384      1.00000
      7       4.9072      1.00000
      8       5.3820      0.99999
      9       5.5819      0.93728
     10       6.3166      0.00000
     11       6.3873      0.00000
     12       8.5055      0.00000
     13      17.2207      0.00000
     14      19.9914      0.00000
     15      21.5314      0.00000
     16      22.7387      0.00000

 k-point    31 :       0.5000   -0.2500    0.2500
  band No.  band energies     occupation 
      1       1.1123      1.00000
      2       1.2179      1.00000
      3       3.0304      1.00000
      4       3.8513      1.00000
      5       3.9088      1.00000
      6       3.9561      1.00000
      7       4.3554      1.00000
      8       5.1453      1.00000
      9       5.5709      0.95429
     10       5.8163      0.03736
     11       6.5475      0.00000
     12       7.3399      0.00000
     13      22.1782      0.00000
     14      22.1860      0.00000
     15      22.3703      0.00000
     16      22.4196      0.00000

 k-point    32 :      -0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1       0.0488      1.00000
      2       1.9044      1.00000
      3       2.5978      1.00000
      4       3.5700      1.00000
      5       3.6157      1.00000
      6       4.3384      1.00000
      7       4.9073      1.00000
      8       5.3819      0.99999
      9       5.5819      0.93741
     10       6.3164      0.00000
     11       6.3873      0.00000
     12       8.5057      0.00000
     13      17.2207      0.00000
     14      19.9914      0.00000
     15      21.5314      0.00000
     16      22.7387      0.00000

 k-point    33 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1       1.0925      1.00000
      2       1.3944      1.00000
      3       2.7428      1.00000
      4       3.1865      1.00000
      5       4.7207      1.00000
      6       4.7371      1.00000
      7       5.9789      0.00002
      8       6.0319      0.00000
      9       6.3976      0.00000
     10       6.8431      0.00000
     11       6.8652      0.00000
     12       7.3092      0.00000
     13      13.0254      0.00000
     14      13.1781      0.00000
     15      23.3801      0.00000
     16      23.5517      0.00000

 k-point    34 :       0.2500    0.0000    0.5000
  band No.  band energies     occupation 
      1       1.4266      1.00000
      2       1.5664      1.00000
      3       2.8340      1.00000
      4       3.2464      1.00000
      5       4.1909      1.00000
      6       4.4094      1.00000
      7       4.8869      1.00000
      8       5.0575      1.00000
      9       6.7046      0.00000
     10       7.1919      0.00000
     11       7.4989      0.00000
     12       8.2422      0.00000
     13      14.0176      0.00000
     14      14.0681      0.00000
     15      20.9138      0.00000
     16      21.1088      0.00000

 k-point    35 :       0.5000    0.0000    0.5000
  band No.  band energies     occupation 
      1       1.7816      1.00000
      2       2.2783      1.00000
      3       2.4725      1.00000
      4       3.0154      1.00000
      5       3.7373      1.00000
      6       4.0115      1.00000
      7       4.3742      1.00000
      8       4.9169      1.00000
      9       6.5831      0.00000
     10       7.1701      0.00000
     11       7.9249      0.00000
     12       8.8510      0.00000
     13      16.3612      0.00000
     14      16.6252      0.00000
     15      17.1464      0.00000
     16      17.5752      0.00000

 k-point    36 :      -0.2500    0.0000    0.5000
  band No.  band energies     occupation 
      1       1.4266      1.00000
      2       1.5664      1.00000
      3       2.8340      1.00000
      4       3.2464      1.00000
      5       4.1909      1.00000
      6       4.4094      1.00000
      7       4.8869      1.00000
      8       5.0575      1.00000
      9       6.7046      0.00000
     10       7.1919      0.00000
     11       7.4989      0.00000
     12       8.2422      0.00000
     13      14.0176      0.00000
     14      14.0681      0.00000
     15      20.9138      0.00000
     16      21.1088      0.00000

 k-point    37 :       0.0000    0.2500    0.5000
  band No.  band energies     occupation 
      1       1.7505      1.00000
      2       2.2424      1.00000
      3       2.3393      1.00000
      4       3.1611      1.00000
      5       3.3507      1.00000
      6       4.5745      1.00000
      7       5.1848      1.00000
      8       5.7289      0.29246
      9       6.1241      0.00000
     10       6.7431      0.00000
     11       8.5276      0.00000
     12      10.8985      0.00000
     13      13.4939      0.00000
     14      16.5463      0.00000
     15      17.3051      0.00000
     16      19.0824      0.00000

 k-point    38 :       0.2500    0.2500    0.5000
  band No.  band energies     occupation 
      1       1.8163      1.00000
      2       2.0476      1.00000
      3       2.2263      1.00000
      4       2.8719      1.00000
      5       3.3666      1.00000
      6       4.6833      1.00000
      7       5.5544      0.97267
      8       5.8958      0.00183
      9       6.3078      0.00000
     10       6.3693      0.00000
     11       8.2774      0.00000
     12      11.3097      0.00000
     13      15.4046      0.00000
     14      16.1241      0.00000
     15      16.4856      0.00000
     16      19.7933      0.00000

 k-point    39 :       0.5000    0.2500    0.5000
  band No.  band energies     occupation 
      1       1.7504      1.00000
      2       2.2424      1.00000
      3       2.3394      1.00000
      4       3.1610      1.00000
      5       3.3508      1.00000
      6       4.5745      1.00000
      7       5.1846      1.00000
      8       5.7292      0.29101
      9       6.1240      0.00000
     10       6.7430      0.00000
     11       8.5276      0.00000
     12      10.8985      0.00000
     13      13.4939      0.00000
     14      16.5463      0.00000
     15      17.3051      0.00000
     16      19.0824      0.00000

 k-point    40 :      -0.2500    0.2500    0.5000
  band No.  band energies     occupation 
      1       1.7215      1.00000
      2       2.3547      1.00000
      3       2.6277      1.00000
      4       3.2650      1.00000
      5       3.5534      1.00000
      6       3.9770      1.00000
      7       5.4124      0.99996
      8       5.5978      0.90457
      9       6.1667      0.00000
     10       6.6032      0.00000
     11       9.2366      0.00000
     12       9.4932      0.00000
     13      14.4000      0.00000
     14      14.6801      0.00000
     15      18.0254      0.00000
     16      18.3963      0.00000

 k-point    41 :       0.0000    0.5000    0.5000
  band No.  band energies     occupation 
      1       1.0034      1.00000
      2       1.4480      1.00000
      3       1.8930      1.00000
      4       2.8012      1.00000
      5       5.6268      0.81529
      6       6.0171      0.00000
      7       6.0745      0.00000
      8       6.1463      0.00000
      9       6.6388      0.00000
     10       6.6741      0.00000
     11       7.3152      0.00000
     12      13.0984      0.00000
     13      15.1444      0.00000
     14      15.2061      0.00000
     15      15.2665      0.00000
     16      21.1279      0.00000

 k-point    42 :       0.2500    0.5000    0.5000
  band No.  band energies     occupation 
      1       1.2363      1.00000
      2       1.6353      1.00000
      3       2.3163      1.00000
      4       3.1276      1.00000
      5       4.3280      1.00000
      6       5.1488      1.00000
      7       6.0166      0.00000
      8       6.1538      0.00000
      9       6.2249      0.00000
     10       7.3071      0.00000
     11       8.2769      0.00000
     12      13.0889      0.00000
     13      13.6125      0.00000
     14      14.4112      0.00000
     15      16.3662      0.00000
     16      21.7410      0.00000

 k-point    43 :       0.5000    0.5000    0.5000
  band No.  band energies     occupation 
      1       1.4875      1.00000
      2       1.9140      1.00000
      3       3.0759      1.00000
      4       3.5278      1.00000
      5       3.6424      1.00000
      6       4.3280      1.00000
      7       5.2138      1.00000
      8       5.7877      0.08429
      9       6.1613      0.00000
     10       7.2987      0.00000
     11      10.6190      0.00000
     12      11.1508      0.00000
     13      13.0818      0.00000
     14      13.8783      0.00000
     15      19.0288      0.00000
     16      19.1389      0.00000

 k-point    44 :      -0.2500    0.5000    0.5000
  band No.  band energies     occupation 
      1       1.2363      1.00000
      2       1.6353      1.00000
      3       2.3163      1.00000
      4       3.1276      1.00000
      5       4.3280      1.00000
      6       5.1488      1.00000
      7       6.0166      0.00000
      8       6.1538      0.00000
      9       6.2249      0.00000
     10       7.3071      0.00000
     11       8.2769      0.00000
     12      13.0889      0.00000
     13      13.6125      0.00000
     14      14.4112      0.00000
     15      16.3662      0.00000
     16      21.7410      0.00000

 k-point    45 :       0.0000   -0.2500    0.5000
  band No.  band energies     occupation 
      1       1.7505      1.00000
      2       2.2424      1.00000
      3       2.3393      1.00000
      4       3.1611      1.00000
      5       3.3507      1.00000
      6       4.5745      1.00000
      7       5.1848      1.00000
      8       5.7289      0.29246
      9       6.1241      0.00000
     10       6.7431      0.00000
     11       8.5276      0.00000
     12      10.8985      0.00000
     13      13.4939      0.00000
     14      16.5463      0.00000
     15      17.3051      0.00000
     16      19.0824      0.00000

 k-point    46 :       0.2500   -0.2500    0.5000
  band No.  band energies     occupation 
      1       1.7215      1.00000
      2       2.3547      1.00000
      3       2.6277      1.00000
      4       3.2650      1.00000
      5       3.5534      1.00000
      6       3.9770      1.00000
      7       5.4124      0.99996
      8       5.5978      0.90457
      9       6.1667      0.00000
     10       6.6032      0.00000
     11       9.2366      0.00000
     12       9.4932      0.00000
     13      14.4000      0.00000
     14      14.6801      0.00000
     15      18.0254      0.00000
     16      18.3963      0.00000

 k-point    47 :       0.5000   -0.2500    0.5000
  band No.  band energies     occupation 
      1       1.7504      1.00000
      2       2.2424      1.00000
      3       2.3394      1.00000
      4       3.1610      1.00000
      5       3.3508      1.00000
      6       4.5745      1.00000
      7       5.1846      1.00000
      8       5.7292      0.29101
      9       6.1240      0.00000
     10       6.7430      0.00000
     11       8.5276      0.00000
     12      10.8985      0.00000
     13      13.4939      0.00000
     14      16.5463      0.00000
     15      17.3051      0.00000
     16      19.0824      0.00000

 k-point    48 :      -0.2500   -0.2500    0.5000
  band No.  band energies     occupation 
      1       1.8163      1.00000
      2       2.0476      1.00000
      3       2.2263      1.00000
      4       2.8719      1.00000
      5       3.3666      1.00000
      6       4.6833      1.00000
      7       5.5544      0.97267
      8       5.8958      0.00183
      9       6.3078      0.00000
     10       6.3693      0.00000
     11       8.2774      0.00000
     12      11.3097      0.00000
     13      15.4046      0.00000
     14      16.1241      0.00000
     15      16.4856      0.00000
     16      19.7933      0.00000

 k-point    49 :       0.0000    0.0000   -0.2500
  band No.  band energies     occupation 
      1      -0.4493      1.00000
      2       1.9845      1.00000
      3       2.7992      1.00000
      4       3.1965      1.00000
      5       3.5530      1.00000
      6       4.2268      1.00000
      7       4.5027      1.00000
      8       4.6823      1.00000
      9       5.5391      0.98374
     10       6.7666      0.00000
     11       6.8648      0.00000
     12       8.4332      0.00000
     13      16.5275      0.00000
     14      17.3218      0.00000
     15      21.1018      0.00000
     16      24.7739      0.00000

 k-point    50 :       0.2500    0.0000   -0.2500
  band No.  band energies     occupation 
      1      -0.9355      1.00000
      2       2.2155      1.00000
      3       2.9325      1.00000
      4       2.9750      1.00000
      5       3.8774      1.00000
      6       4.0499      1.00000
      7       4.7045      1.00000
      8       4.7434      1.00000
      9       5.3638      1.00000
     10       6.7842      0.00000
     11       6.8700      0.00000
     12      10.6806      0.00000
     13      13.2880      0.00000
     14      16.3808      0.00000
     15      23.7041      0.00000
     16      24.2750      0.00000

 k-point    51 :       0.5000    0.0000   -0.2500
  band No.  band energies     occupation 
      1      -0.4493      1.00000
      2       1.9845      1.00000
      3       2.7992      1.00000
      4       3.1965      1.00000
      5       3.5530      1.00000
      6       4.2269      1.00000
      7       4.5027      1.00000
      8       4.6823      1.00000
      9       5.5390      0.98380
     10       6.7664      0.00000
     11       6.8650      0.00000
     12       8.4333      0.00000
     13      16.5275      0.00000
     14      17.3218      0.00000
     15      21.1018      0.00000
     16      24.7739      0.00000

 k-point    52 :      -0.2500    0.0000   -0.2500
  band No.  band energies     occupation 
      1       0.7956      1.00000
      2       0.8061      1.00000
      3       2.9795      1.00000
      4       3.2782      1.00000
      5       3.3880      1.00000
      6       3.8880      1.00000
      7       4.5163      1.00000
      8       4.7416      1.00000
      9       6.2340      0.00000
     10       6.6669      0.00000
     11       6.8019      0.00000
     12       6.8655      0.00000
     13      18.4575      0.00000
     14      18.7612      0.00000
     15      22.2726      0.00000
     16      22.2814      0.00000

 k-point    53 :       0.0000    0.2500   -0.2500
  band No.  band energies     occupation 
      1      -0.4503      1.00000
      2       2.0019      1.00000
      3       2.4377      1.00000
      4       3.3020      1.00000
      5       3.6177      1.00000
      6       4.3004      1.00000
      7       5.2738      1.00000
      8       5.6276      0.81254
      9       5.8429      0.01546
     10       5.9389      0.00022
     11       6.8394      0.00000
     12      10.8783      0.00000
     13      13.5119      0.00000
     14      19.0725      0.00000
     15      21.0987      0.00000
     16      22.4884      0.00000

 k-point    54 :       0.2500    0.2500   -0.2500
  band No.  band energies     occupation 
      1       0.0488      1.00000
      2       1.9044      1.00000
      3       2.5978      1.00000
      4       3.5700      1.00000
      5       3.6157      1.00000
      6       4.3384      1.00000
      7       4.9073      1.00000
      8       5.3819      0.99999
      9       5.5819      0.93741
     10       6.3164      0.00000
     11       6.3873      0.00000
     12       8.5057      0.00000
     13      17.2207      0.00000
     14      19.9914      0.00000
     15      21.5314      0.00000
     16      22.7387      0.00000

 k-point    55 :       0.5000    0.2500   -0.2500
  band No.  band energies     occupation 
      1       1.1123      1.00000
      2       1.2179      1.00000
      3       3.0304      1.00000
      4       3.8513      1.00000
      5       3.9088      1.00000
      6       3.9561      1.00000
      7       4.3554      1.00000
      8       5.1453      1.00000
      9       5.5709      0.95429
     10       5.8163      0.03736
     11       6.5475      0.00000
     12       7.3399      0.00000
     13      22.1782      0.00000
     14      22.1860      0.00000
     15      22.3703      0.00000
     16      22.4196      0.00000

 k-point    56 :      -0.2500    0.2500   -0.2500
  band No.  band energies     occupation 
      1       0.0488      1.00000
      2       1.9044      1.00000
      3       2.5978      1.00000
      4       3.5700      1.00000
      5       3.6157      1.00000
      6       4.3384      1.00000
      7       4.9072      1.00000
      8       5.3820      0.99999
      9       5.5819      0.93728
     10       6.3166      0.00000
     11       6.3873      0.00000
     12       8.5055      0.00000
     13      17.2207      0.00000
     14      19.9914      0.00000
     15      21.5314      0.00000
     16      22.7387      0.00000

 k-point    57 :       0.0000    0.5000   -0.2500
  band No.  band energies     occupation 
      1       1.7504      1.00000
      2       2.2424      1.00000
      3       2.3393      1.00000
      4       3.1611      1.00000
      5       3.3508      1.00000
      6       4.5745      1.00000
      7       5.1846      1.00000
      8       5.7292      0.29129
      9       6.1240      0.00000
     10       6.7430      0.00000
     11       8.5276      0.00000
     12      10.8985      0.00000
     13      13.4938      0.00000
     14      16.5463      0.00000
     15      17.3051      0.00000
     16      19.0824      0.00000

 k-point    58 :       0.2500    0.5000   -0.2500
  band No.  band energies     occupation 
      1       1.7215      1.00000
      2       2.3547      1.00000
      3       2.6277      1.00000
      4       3.2650      1.00000
      5       3.5534      1.00000
      6       3.9770      1.00000
      7       5.4124      0.99996
      8       5.5978      0.90457
      9       6.1667      0.00000
     10       6.6032      0.00000
     11       9.2366      0.00000
     12       9.4932      0.00000
     13      14.4000      0.00000
     14      14.6801      0.00000
     15      18.0254      0.00000
     16      18.3963      0.00000

 k-point    59 :       0.5000    0.5000   -0.2500
  band No.  band energies     occupation 
      1       1.7505      1.00000
      2       2.2424      1.00000
      3       2.3393      1.00000
      4       3.1611      1.00000
      5       3.3508      1.00000
      6       4.5744      1.00000
      7       5.1847      1.00000
      8       5.7290      0.29218
      9       6.1241      0.00000
     10       6.7431      0.00000
     11       8.5276      0.00000
     12      10.8985      0.00000
     13      13.4939      0.00000
     14      16.5463      0.00000
     15      17.3051      0.00000
     16      19.0824      0.00000

 k-point    60 :      -0.2500    0.5000   -0.2500
  band No.  band energies     occupation 
      1       1.8163      1.00000
      2       2.0476      1.00000
      3       2.2263      1.00000
      4       2.8719      1.00000
      5       3.3666      1.00000
      6       4.6833      1.00000
      7       5.5544      0.97267
      8       5.8958      0.00183
      9       6.3078      0.00000
     10       6.3693      0.00000
     11       8.2774      0.00000
     12      11.3097      0.00000
     13      15.4046      0.00000
     14      16.1241      0.00000
     15      16.4856      0.00000
     16      19.7933      0.00000

 k-point    61 :       0.0000   -0.2500   -0.2500
  band No.  band energies     occupation 
      1       1.8414      1.00000
      2       2.1301      1.00000
      3       2.7437      1.00000
      4       3.0133      1.00000
      5       3.1195      1.00000
      6       3.9538      1.00000
      7       5.1117      1.00000
      8       5.1518      1.00000
      9       6.2612      0.00000
     10       6.7239      0.00000
     11       8.3795      0.00000
     12       8.6686      0.00000
     13      16.4463      0.00000
     14      16.6582      0.00000
     15      17.1563      0.00000
     16      17.4466      0.00000

 k-point    62 :       0.2500   -0.2500   -0.2500
  band No.  band energies     occupation 
      1       1.4416      1.00000
      2       2.4346      1.00000
      3       2.8520      1.00000
      4       3.0522      1.00000
      5       3.0702      1.00000
      6       4.2394      1.00000
      7       4.9237      1.00000
      8       5.1550      1.00000
      9       6.1428      0.00000
     10       6.3209      0.00000
     11       7.6058      0.00000
     12      10.8659      0.00000
     13      14.8175      0.00000
     14      15.8349      0.00000
     15      19.2077      0.00000
     16      19.3898      0.00000

 k-point    63 :       0.5000   -0.2500   -0.2500
  band No.  band energies     occupation 
      1       1.1961      1.00000
      2       2.7259      1.00000
      3       2.8635      1.00000
      4       2.9656      1.00000
      5       3.1477      1.00000
      6       4.6894      1.00000
      7       4.7179      1.00000
      8       5.1731      1.00000
      9       5.4075      0.99997
     10       6.3608      0.00000
     11       7.5331      0.00000
     12      14.1714      0.00000
     13      14.2083      0.00000
     14      14.2134      0.00000
     15      16.1555      0.00000
     16      22.2415      0.00000

 k-point    64 :      -0.2500   -0.2500   -0.2500
  band No.  band energies     occupation 
      1       1.4416      1.00000
      2       2.4346      1.00000
      3       2.8521      1.00000
      4       3.0522      1.00000
      5       3.0702      1.00000
      6       4.2393      1.00000
      7       4.9237      1.00000
      8       5.1550      1.00000
      9       6.1428      0.00000
     10       6.3209      0.00000
     11       7.6058      0.00000
     12      10.8659      0.00000
     13      14.8175      0.00000
     14      15.8349      0.00000
     15      19.2077      0.00000
     16      19.3898      0.00000

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -2.7004      1.00000
      2       1.2330      1.00000
      3       2.9102      1.00000
      4       3.8332      1.00000
      5       3.9769      1.00000
      6       4.3600      1.00000
      7       4.4809      1.00000
      8       4.7801      1.00000
      9       5.9631      0.00006
     10       6.8292      0.00000
     11       7.0100      0.00000
     12       7.0187      0.00000
     13      13.0918      0.00000
     14      23.4933      0.00000
     15      25.2754      0.00000
     16      28.5690      0.00000

 k-point     2 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -2.0822      1.00000
      2       1.0064      1.00000
      3       3.0159      1.00000
      4       3.8541      1.00000
      5       4.0881      1.00000
      6       4.2326      1.00000
      7       4.2371      1.00000
      8       4.4709      1.00000
      9       5.0068      1.00000
     10       6.6343      0.00000
     11       6.7522      0.00000
     12       6.9905      0.00000
     13      15.8476      0.00000
     14      24.2490      0.00000
     15      26.3502      0.00000
     16      26.6588      0.00000

 k-point     3 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -0.5617      1.00000
      2      -0.3237      1.00000
      3       3.1493      1.00000
      4       3.2221      1.00000
      5       4.0781      1.00000
      6       4.3509      1.00000
      7       4.4423      1.00000
      8       4.4608      1.00000
      9       4.4840      1.00000
     10       6.1556      0.00000
     11       6.6778      0.00000
     12       6.9712      0.00000
     13      20.9998      0.00000
     14      21.1860      0.00000
     15      26.2593      0.00000
     16      26.3894      0.00000

 k-point     4 :      -0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -2.0822      1.00000
      2       1.0064      1.00000
      3       3.0159      1.00000
      4       3.8541      1.00000
      5       4.0881      1.00000
      6       4.2326      1.00000
      7       4.2371      1.00000
      8       4.4709      1.00000
      9       5.0068      1.00000
     10       6.6343      0.00000
     11       6.7522      0.00000
     12       6.9905      0.00000
     13      15.8476      0.00000
     14      24.2490      0.00000
     15      26.3502      0.00000
     16      26.6588      0.00000

 k-point     5 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -0.4492      1.00000
      2       1.9848      1.00000
      3       2.7998      1.00000
      4       3.1970      1.00000
      5       3.5532      1.00000
      6       4.2269      1.00000
      7       4.5033      1.00000
      8       4.6828      1.00000
      9       5.5392      0.98371
     10       6.7664      0.00000
     11       6.8649      0.00000
     12       8.4334      0.00000
     13      16.5277      0.00000
     14      17.3220      0.00000
     15      21.1019      0.00000
     16      24.7740      0.00000

 k-point     6 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1       0.7957      1.00000
      2       0.8063      1.00000
      3       2.9801      1.00000
      4       3.2788      1.00000
      5       3.3883      1.00000
      6       3.8882      1.00000
      7       4.5169      1.00000
      8       4.7419      1.00000
      9       6.2343      0.00000
     10       6.6669      0.00000
     11       6.8018      0.00000
     12       6.8656      0.00000
     13      18.4578      0.00000
     14      18.7612      0.00000
     15      22.2727      0.00000
     16      22.2815      0.00000

 k-point     7 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -0.4492      1.00000
      2       1.9849      1.00000
      3       2.7997      1.00000
      4       3.1971      1.00000
      5       3.5532      1.00000
      6       4.2268      1.00000
      7       4.5033      1.00000
      8       4.6828      1.00000
      9       5.5394      0.98360
     10       6.7665      0.00000
     11       6.8648      0.00000
     12       8.4333      0.00000
     13      16.5277      0.00000
     14      17.3220      0.00000
     15      21.1019      0.00000
     16      24.7740      0.00000

 k-point     8 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -0.9354      1.00000
      2       2.2160      1.00000
      3       2.9330      1.00000
      4       2.9755      1.00000
      5       3.8775      1.00000
      6       4.0502      1.00000
      7       4.7050      1.00000
      8       4.7436      1.00000
      9       5.3641      1.00000
     10       6.7842      0.00000
     11       6.8700      0.00000
     12      10.6807      0.00000
     13      13.2882      0.00000
     14      16.3809      0.00000
     15      23.7042      0.00000
     16      24.2751      0.00000

 k-point     9 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1       1.0928      1.00000
      2       1.3947      1.00000
      3       2.7433      1.00000
      4       3.1866      1.00000
      5       4.7215      1.00000
      6       4.7376      1.00000
      7       5.9791      0.00002
      8       6.0318      0.00000
      9       6.3980      0.00000
     10       6.8434      0.00000
     11       6.8652      0.00000
     12       7.3091      0.00000
     13      13.0256      0.00000
     14      13.1782      0.00000
     15      23.3802      0.00000
     16      23.5517      0.00000

 k-point    10 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1       1.4269      1.00000
      2       1.5667      1.00000
      3       2.8345      1.00000
      4       3.2465      1.00000
      5       4.1913      1.00000
      6       4.4097      1.00000
      7       4.8872      1.00000
      8       5.0579      1.00000
      9       6.7045      0.00000
     10       7.1919      0.00000
     11       7.4994      0.00000
     12       8.2424      0.00000
     13      14.0178      0.00000
     14      14.0682      0.00000
     15      20.9139      0.00000
     16      21.1089      0.00000

 k-point    11 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1       1.7820      1.00000
      2       2.2788      1.00000
      3       2.4725      1.00000
      4       3.0160      1.00000
      5       3.7372      1.00000
      6       4.0116      1.00000
      7       4.3748      1.00000
      8       4.9175      1.00000
      9       6.5830      0.00000
     10       7.1701      0.00000
     11       7.9254      0.00000
     12       8.8511      0.00000
     13      16.3614      0.00000
     14      16.6252      0.00000
     15      17.1466      0.00000
     16      17.5753      0.00000

 k-point    12 :      -0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1       1.4269      1.00000
      2       1.5667      1.00000
      3       2.8345      1.00000
      4       3.2465      1.00000
      5       4.1913      1.00000
      6       4.4097      1.00000
      7       4.8872      1.00000
      8       5.0579      1.00000
      9       6.7045      0.00000
     10       7.1919      0.00000
     11       7.4994      0.00000
     12       8.2424      0.00000
     13      14.0178      0.00000
     14      14.0682      0.00000
     15      20.9139      0.00000
     16      21.1089      0.00000

 k-point    13 :       0.0000   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -0.4492      1.00000
      2       1.9848      1.00000
      3       2.7998      1.00000
      4       3.1970      1.00000
      5       3.5532      1.00000
      6       4.2269      1.00000
      7       4.5033      1.00000
      8       4.6828      1.00000
      9       5.5392      0.98371
     10       6.7664      0.00000
     11       6.8649      0.00000
     12       8.4334      0.00000
     13      16.5277      0.00000
     14      17.3220      0.00000
     15      21.1019      0.00000
     16      24.7740      0.00000

 k-point    14 :       0.2500   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -0.9354      1.00000
      2       2.2160      1.00000
      3       2.9330      1.00000
      4       2.9755      1.00000
      5       3.8775      1.00000
      6       4.0502      1.00000
      7       4.7050      1.00000
      8       4.7436      1.00000
      9       5.3641      1.00000
     10       6.7842      0.00000
     11       6.8700      0.00000
     12      10.6807      0.00000
     13      13.2882      0.00000
     14      16.3809      0.00000
     15      23.7042      0.00000
     16      24.2751      0.00000

 k-point    15 :       0.5000   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -0.4492      1.00000
      2       1.9849      1.00000
      3       2.7997      1.00000
      4       3.1971      1.00000
      5       3.5532      1.00000
      6       4.2268      1.00000
      7       4.5033      1.00000
      8       4.6828      1.00000
      9       5.5394      0.98360
     10       6.7665      0.00000
     11       6.8648      0.00000
     12       8.4333      0.00000
     13      16.5277      0.00000
     14      17.3220      0.00000
     15      21.1019      0.00000
     16      24.7740      0.00000

 k-point    16 :      -0.2500   -0.2500    0.0000
  band No.  band energies     occupation 
      1       0.7957      1.00000
      2       0.8063      1.00000
      3       2.9801      1.00000
      4       3.2788      1.00000
      5       3.3883      1.00000
      6       3.8882      1.00000
      7       4.5169      1.00000
      8       4.7419      1.00000
      9       6.2343      0.00000
     10       6.6669      0.00000
     11       6.8018      0.00000
     12       6.8656      0.00000
     13      18.4578      0.00000
     14      18.7612      0.00000
     15      22.2727      0.00000
     16      22.2815      0.00000

 k-point    17 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1      -0.4492      1.00000
      2       1.9848      1.00000
      3       2.7997      1.00000
      4       3.1971      1.00000
      5       3.5532      1.00000
      6       4.2268      1.00000
      7       4.5033      1.00000
      8       4.6828      1.00000
      9       5.5393      0.98362
     10       6.7666      0.00000
     11       6.8647      0.00000
     12       8.4333      0.00000
     13      16.5277      0.00000
     14      17.3220      0.00000
     15      21.1019      0.00000
     16      24.7740      0.00000

 k-point    18 :       0.2500    0.0000    0.2500
  band No.  band energies     occupation 
      1       0.7957      1.00000
      2       0.8063      1.00000
      3       2.9801      1.00000
      4       3.2788      1.00000
      5       3.3883      1.00000
      6       3.8882      1.00000
      7       4.5169      1.00000
      8       4.7419      1.00000
      9       6.2343      0.00000
     10       6.6669      0.00000
     11       6.8018      0.00000
     12       6.8656      0.00000
     13      18.4578      0.00000
     14      18.7612      0.00000
     15      22.2727      0.00000
     16      22.2815      0.00000

 k-point    19 :       0.5000    0.0000    0.2500
  band No.  band energies     occupation 
      1      -0.4492      1.00000
      2       1.9849      1.00000
      3       2.7997      1.00000
      4       3.1970      1.00000
      5       3.5532      1.00000
      6       4.2269      1.00000
      7       4.5033      1.00000
      8       4.6828      1.00000
      9       5.5392      0.98368
     10       6.7663      0.00000
     11       6.8649      0.00000
     12       8.4334      0.00000
     13      16.5277      0.00000
     14      17.3220      0.00000
     15      21.1019      0.00000
     16      24.7740      0.00000

 k-point    20 :      -0.2500    0.0000    0.2500
  band No.  band energies     occupation 
      1      -0.9354      1.00000
      2       2.2160      1.00000
      3       2.9330      1.00000
      4       2.9755      1.00000
      5       3.8775      1.00000
      6       4.0502      1.00000
      7       4.7050      1.00000
      8       4.7436      1.00000
      9       5.3641      1.00000
     10       6.7842      0.00000
     11       6.8700      0.00000
     12      10.6807      0.00000
     13      13.2882      0.00000
     14      16.3809      0.00000
     15      23.7042      0.00000
     16      24.2751      0.00000

 k-point    21 :       0.0000    0.2500    0.2500
  band No.  band energies     occupation 
      1       1.8417      1.00000
      2       2.1303      1.00000
      3       2.7440      1.00000
      4       3.0138      1.00000
      5       3.1199      1.00000
      6       3.9537      1.00000
      7       5.1124      1.00000
      8       5.1520      1.00000
      9       6.2614      0.00000
     10       6.7242      0.00000
     11       8.3796      0.00000
     12       8.6687      0.00000
     13      16.4466      0.00000
     14      16.6581      0.00000
     15      17.1565      0.00000
     16      17.4467      0.00000

 k-point    22 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1       1.4418      1.00000
      2       2.4349      1.00000
      3       2.8524      1.00000
      4       3.0526      1.00000
      5       3.0707      1.00000
      6       4.2393      1.00000
      7       4.9239      1.00000
      8       5.1557      1.00000
      9       6.1430      0.00000
     10       6.3211      0.00000
     11       7.6059      0.00000
     12      10.8660      0.00000
     13      14.8177      0.00000
     14      15.8351      0.00000
     15      19.2078      0.00000
     16      19.3899      0.00000

 k-point    23 :       0.5000    0.2500    0.2500
  band No.  band energies     occupation 
      1       1.1963      1.00000
      2       2.7263      1.00000
      3       2.8639      1.00000
      4       2.9660      1.00000
      5       3.1482      1.00000
      6       4.6895      1.00000
      7       4.7179      1.00000
      8       5.1739      1.00000
      9       5.4077      0.99997
     10       6.3609      0.00000
     11       7.5333      0.00000
     12      14.1715      0.00000
     13      14.2084      0.00000
     14      14.2135      0.00000
     15      16.1557      0.00000
     16      22.2417      0.00000

 k-point    24 :      -0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1       1.4418      1.00000
      2       2.4349      1.00000
      3       2.8524      1.00000
      4       3.0526      1.00000
      5       3.0707      1.00000
      6       4.2393      1.00000
      7       4.9239      1.00000
      8       5.1557      1.00000
      9       6.1430      0.00000
     10       6.3211      0.00000
     11       7.6059      0.00000
     12      10.8660      0.00000
     13      14.8176      0.00000
     14      15.8351      0.00000
     15      19.2078      0.00000
     16      19.3899      0.00000

 k-point    25 :       0.0000    0.5000    0.2500
  band No.  band energies     occupation 
      1       1.7508      1.00000
      2       2.2429      1.00000
      3       2.3396      1.00000
      4       3.1615      1.00000
      5       3.3512      1.00000
      6       4.5746      1.00000
      7       5.1847      1.00000
      8       5.7295      0.28988
      9       6.1244      0.00000
     10       6.7432      0.00000
     11       8.5277      0.00000
     12      10.8987      0.00000
     13      13.4940      0.00000
     14      16.5464      0.00000
     15      17.3052      0.00000
     16      19.0825      0.00000

 k-point    26 :       0.2500    0.5000    0.2500
  band No.  band energies     occupation 
      1       1.8166      1.00000
      2       2.0480      1.00000
      3       2.2267      1.00000
      4       2.8723      1.00000
      5       3.3670      1.00000
      6       4.6834      1.00000
      7       5.5546      0.97251
      8       5.8962      0.00180
      9       6.3082      0.00000
     10       6.3694      0.00000
     11       8.2775      0.00000
     12      11.3099      0.00000
     13      15.4048      0.00000
     14      16.1242      0.00000
     15      16.4857      0.00000
     16      19.7934      0.00000

 k-point    27 :       0.5000    0.5000    0.2500
  band No.  band energies     occupation 
      1       1.7508      1.00000
      2       2.2429      1.00000
      3       2.3396      1.00000
      4       3.1614      1.00000
      5       3.3512      1.00000
      6       4.5745      1.00000
      7       5.1849      1.00000
      8       5.7293      0.29075
      9       6.1245      0.00000
     10       6.7432      0.00000
     11       8.5277      0.00000
     12      10.8987      0.00000
     13      13.4940      0.00000
     14      16.5464      0.00000
     15      17.3052      0.00000
     16      19.0825      0.00000

 k-point    28 :      -0.2500    0.5000    0.2500
  band No.  band energies     occupation 
      1       1.7219      1.00000
      2       2.3552      1.00000
      3       2.6279      1.00000
      4       3.2655      1.00000
      5       3.5540      1.00000
      6       3.9769      1.00000
      7       5.4126      0.99996
      8       5.5980      0.90418
      9       6.1672      0.00000
     10       6.6034      0.00000
     11       9.2368      0.00000
     12       9.4932      0.00000
     13      14.4002      0.00000
     14      14.6801      0.00000
     15      18.0256      0.00000
     16      18.3963      0.00000

 k-point    29 :       0.0000   -0.2500    0.2500
  band No.  band energies     occupation 
      1      -0.4503      1.00000
      2       2.0025      1.00000
      3       2.4381      1.00000
      4       3.3024      1.00000
      5       3.6181      1.00000
      6       4.3010      1.00000
      7       5.2739      1.00000
      8       5.6276      0.81231
      9       5.8431      0.01537
     10       5.9391      0.00022
     11       6.8394      0.00000
     12      10.8784      0.00000
     13      13.5121      0.00000
     14      19.0726      0.00000
     15      21.0988      0.00000
     16      22.4885      0.00000

 k-point    30 :       0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1       0.0488      1.00000
      2       1.9048      1.00000
      3       2.5983      1.00000
      4       3.5704      1.00000
      5       3.6161      1.00000
      6       4.3391      1.00000
      7       4.9076      1.00000
      8       5.3820      0.99999
      9       5.5820      0.93723
     10       6.3168      0.00000
     11       6.3872      0.00000
     12       8.5057      0.00000
     13      17.2208      0.00000
     14      19.9916      0.00000
     15      21.5315      0.00000
     16      22.7388      0.00000

 k-point    31 :       0.5000   -0.2500    0.2500
  band No.  band energies     occupation 
      1       1.1125      1.00000
      2       1.2182      1.00000
      3       3.0310      1.00000
      4       3.8519      1.00000
      5       3.9090      1.00000
      6       3.9566      1.00000
      7       4.3560      1.00000
      8       5.1453      1.00000
      9       5.5709      0.95429
     10       5.8162      0.03752
     11       6.5477      0.00000
     12       7.3400      0.00000
     13      22.1785      0.00000
     14      22.1862      0.00000
     15      22.3703      0.00000
     16      22.4196      0.00000

 k-point    32 :      -0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1       0.0488      1.00000
      2       1.9048      1.00000
      3       2.5983      1.00000
      4       3.5704      1.00000
      5       3.6161      1.00000
      6       4.3391      1.00000
      7       4.9077      1.00000
      8       5.3818      0.99999
      9       5.5819      0.93736
     10       6.3167      0.00000
     11       6.3873      0.00000
     12       8.5059      0.00000
     13      17.2208      0.00000
     14      19.9916      0.00000
     15      21.5315      0.00000
     16      22.7388      0.00000

 k-point    33 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1       1.0928      1.00000
      2       1.3947      1.00000
      3       2.7433      1.00000
      4       3.1866      1.00000
      5       4.7215      1.00000
      6       4.7376      1.00000
      7       5.9791      0.00002
      8       6.0318      0.00000
      9       6.3980      0.00000
     10       6.8434      0.00000
     11       6.8652      0.00000
     12       7.3091      0.00000
     13      13.0256      0.00000
     14      13.1782      0.00000
     15      23.3802      0.00000
     16      23.5517      0.00000

 k-point    34 :       0.2500    0.0000    0.5000
  band No.  band energies     occupation 
      1       1.4269      1.00000
      2       1.5667      1.00000
      3       2.8345      1.00000
      4       3.2465      1.00000
      5       4.1913      1.00000
      6       4.4097      1.00000
      7       4.8872      1.00000
      8       5.0579      1.00000
      9       6.7045      0.00000
     10       7.1919      0.00000
     11       7.4994      0.00000
     12       8.2424      0.00000
     13      14.0178      0.00000
     14      14.0682      0.00000
     15      20.9139      0.00000
     16      21.1089      0.00000

 k-point    35 :       0.5000    0.0000    0.5000
  band No.  band energies     occupation 
      1       1.7820      1.00000
      2       2.2788      1.00000
      3       2.4725      1.00000
      4       3.0160      1.00000
      5       3.7372      1.00000
      6       4.0116      1.00000
      7       4.3748      1.00000
      8       4.9175      1.00000
      9       6.5830      0.00000
     10       7.1701      0.00000
     11       7.9254      0.00000
     12       8.8511      0.00000
     13      16.3614      0.00000
     14      16.6252      0.00000
     15      17.1466      0.00000
     16      17.5753      0.00000

 k-point    36 :      -0.2500    0.0000    0.5000
  band No.  band energies     occupation 
      1       1.4269      1.00000
      2       1.5667      1.00000
      3       2.8345      1.00000
      4       3.2465      1.00000
      5       4.1913      1.00000
      6       4.4097      1.00000
      7       4.8872      1.00000
      8       5.0579      1.00000
      9       6.7045      0.00000
     10       7.1919      0.00000
     11       7.4994      0.00000
     12       8.2424      0.00000
     13      14.0178      0.00000
     14      14.0682      0.00000
     15      20.9139      0.00000
     16      21.1089      0.00000

 k-point    37 :       0.0000    0.2500    0.5000
  band No.  band energies     occupation 
      1       1.7508      1.00000
      2       2.2429      1.00000
      3       2.3396      1.00000
      4       3.1615      1.00000
      5       3.3512      1.00000
      6       4.5746      1.00000
      7       5.1849      1.00000
      8       5.7292      0.29105
      9       6.1245      0.00000
     10       6.7433      0.00000
     11       8.5277      0.00000
     12      10.8987      0.00000
     13      13.4940      0.00000
     14      16.5464      0.00000
     15      17.3052      0.00000
     16      19.0825      0.00000

 k-point    38 :       0.2500    0.2500    0.5000
  band No.  band energies     occupation 
      1       1.8166      1.00000
      2       2.0480      1.00000
      3       2.2267      1.00000
      4       2.8723      1.00000
      5       3.3670      1.00000
      6       4.6834      1.00000
      7       5.5546      0.97251
      8       5.8962      0.00180
      9       6.3082      0.00000
     10       6.3694      0.00000
     11       8.2775      0.00000
     12      11.3099      0.00000
     13      15.4048      0.00000
     14      16.1242      0.00000
     15      16.4857      0.00000
     16      19.7934      0.00000

 k-point    39 :       0.5000    0.2500    0.5000
  band No.  band energies     occupation 
      1       1.7508      1.00000
      2       2.2429      1.00000
      3       2.3396      1.00000
      4       3.1614      1.00000
      5       3.3512      1.00000
      6       4.5746      1.00000
      7       5.1847      1.00000
      8       5.7295      0.28958
      9       6.1244      0.00000
     10       6.7431      0.00000
     11       8.5277      0.00000
     12      10.8987      0.00000
     13      13.4940      0.00000
     14      16.5464      0.00000
     15      17.3052      0.00000
     16      19.0825      0.00000

 k-point    40 :      -0.2500    0.2500    0.5000
  band No.  band energies     occupation 
      1       1.7219      1.00000
      2       2.3552      1.00000
      3       2.6279      1.00000
      4       3.2655      1.00000
      5       3.5540      1.00000
      6       3.9769      1.00000
      7       5.4126      0.99996
      8       5.5980      0.90418
      9       6.1672      0.00000
     10       6.6034      0.00000
     11       9.2368      0.00000
     12       9.4932      0.00000
     13      14.4002      0.00000
     14      14.6801      0.00000
     15      18.0256      0.00000
     16      18.3963      0.00000

 k-point    41 :       0.0000    0.5000    0.5000
  band No.  band energies     occupation 
      1       1.0038      1.00000
      2       1.4484      1.00000
      3       1.8932      1.00000
      4       2.8016      1.00000
      5       5.6274      0.81307
      6       6.0171      0.00000
      7       6.0747      0.00000
      8       6.1471      0.00000
      9       6.6390      0.00000
     10       6.6741      0.00000
     11       7.3152      0.00000
     12      13.0985      0.00000
     13      15.1445      0.00000
     14      15.2062      0.00000
     15      15.2665      0.00000
     16      21.1280      0.00000

 k-point    42 :       0.2500    0.5000    0.5000
  band No.  band energies     occupation 
      1       1.2367      1.00000
      2       1.6357      1.00000
      3       2.3164      1.00000
      4       3.1280      1.00000
      5       4.3281      1.00000
      6       5.1494      1.00000
      7       6.0165      0.00000
      8       6.1546      0.00000
      9       6.2251      0.00000
     10       7.3071      0.00000
     11       8.2770      0.00000
     12      13.0891      0.00000
     13      13.6126      0.00000
     14      14.4113      0.00000
     15      16.3663      0.00000
     16      21.7412      0.00000

 k-point    43 :       0.5000    0.5000    0.5000
  band No.  band energies     occupation 
      1       1.4880      1.00000
      2       1.9144      1.00000
      3       3.0758      1.00000
      4       3.5279      1.00000
      5       3.6430      1.00000
      6       4.3288      1.00000
      7       5.2136      1.00000
      8       5.7878      0.08396
      9       6.1621      0.00000
     10       7.2986      0.00000
     11      10.6190      0.00000
     12      11.1510      0.00000
     13      13.0821      0.00000
     14      13.8783      0.00000
     15      19.0290      0.00000
     16      19.1389      0.00000

 k-point    44 :      -0.2500    0.5000    0.5000
  band No.  band energies     occupation 
      1       1.2367      1.00000
      2       1.6357      1.00000
      3       2.3164      1.00000
      4       3.1280      1.00000
      5       4.3281      1.00000
      6       5.1494      1.00000
      7       6.0165      0.00000
      8       6.1546      0.00000
      9       6.2251      0.00000
     10       7.3071      0.00000
     11       8.2770      0.00000
     12      13.0891      0.00000
     13      13.6126      0.00000
     14      14.4113      0.00000
     15      16.3663      0.00000
     16      21.7412      0.00000

 k-point    45 :       0.0000   -0.2500    0.5000
  band No.  band energies     occupation 
      1       1.7508      1.00000
      2       2.2429      1.00000
      3       2.3396      1.00000
      4       3.1615      1.00000
      5       3.3512      1.00000
      6       4.5746      1.00000
      7       5.1849      1.00000
      8       5.7292      0.29105
      9       6.1245      0.00000
     10       6.7433      0.00000
     11       8.5277      0.00000
     12      10.8987      0.00000
     13      13.4940      0.00000
     14      16.5464      0.00000
     15      17.3052      0.00000
     16      19.0825      0.00000

 k-point    46 :       0.2500   -0.2500    0.5000
  band No.  band energies     occupation 
      1       1.7219      1.00000
      2       2.3552      1.00000
      3       2.6279      1.00000
      4       3.2655      1.00000
      5       3.5540      1.00000
      6       3.9769      1.00000
      7       5.4126      0.99996
      8       5.5980      0.90418
      9       6.1672      0.00000
     10       6.6034      0.00000
     11       9.2368      0.00000
     12       9.4932      0.00000
     13      14.4002      0.00000
     14      14.6801      0.00000
     15      18.0256      0.00000
     16      18.3963      0.00000

 k-point    47 :       0.5000   -0.2500    0.5000
  band No.  band energies     occupation 
      1       1.7508      1.00000
      2       2.2429      1.00000
      3       2.3396      1.00000
      4       3.1614      1.00000
      5       3.3512      1.00000
      6       4.5746      1.00000
      7       5.1847      1.00000
      8       5.7295      0.28958
      9       6.1244      0.00000
     10       6.7431      0.00000
     11       8.5277      0.00000
     12      10.8987      0.00000
     13      13.4940      0.00000
     14      16.5464      0.00000
     15      17.3052      0.00000
     16      19.0825      0.00000

 k-point    48 :      -0.2500   -0.2500    0.5000
  band No.  band energies     occupation 
      1       1.8166      1.00000
      2       2.0480      1.00000
      3       2.2267      1.00000
      4       2.8723      1.00000
      5       3.3670      1.00000
      6       4.6834      1.00000
      7       5.5546      0.97251
      8       5.8962      0.00180
      9       6.3082      0.00000
     10       6.3694      0.00000
     11       8.2775      0.00000
     12      11.3099      0.00000
     13      15.4048      0.00000
     14      16.1242      0.00000
     15      16.4857      0.00000
     16      19.7934      0.00000

 k-point    49 :       0.0000    0.0000   -0.2500
  band No.  band energies     occupation 
      1      -0.4492      1.00000
      2       1.9848      1.00000
      3       2.7997      1.00000
      4       3.1971      1.00000
      5       3.5532      1.00000
      6       4.2268      1.00000
      7       4.5033      1.00000
      8       4.6828      1.00000
      9       5.5393      0.98362
     10       6.7666      0.00000
     11       6.8647      0.00000
     12       8.4333      0.00000
     13      16.5277      0.00000
     14      17.3220      0.00000
     15      21.1019      0.00000
     16      24.7740      0.00000

 k-point    50 :       0.2500    0.0000   -0.2500
  band No.  band energies     occupation 
      1      -0.9354      1.00000
      2       2.2160      1.00000
      3       2.9330      1.00000
      4       2.9755      1.00000
      5       3.8775      1.00000
      6       4.0502      1.00000
      7       4.7050      1.00000
      8       4.7436      1.00000
      9       5.3641      1.00000
     10       6.7842      0.00000
     11       6.8700      0.00000
     12      10.6807      0.00000
     13      13.2882      0.00000
     14      16.3809      0.00000
     15      23.7042      0.00000
     16      24.2751      0.00000

 k-point    51 :       0.5000    0.0000   -0.2500
  band No.  band energies     occupation 
      1      -0.4492      1.00000
      2       1.9849      1.00000
      3       2.7997      1.00000
      4       3.1970      1.00000
      5       3.5532      1.00000
      6       4.2269      1.00000
      7       4.5033      1.00000
      8       4.6828      1.00000
      9       5.5392      0.98368
     10       6.7663      0.00000
     11       6.8649      0.00000
     12       8.4334      0.00000
     13      16.5277      0.00000
     14      17.3220      0.00000
     15      21.1019      0.00000
     16      24.7740      0.00000

 k-point    52 :      -0.2500    0.0000   -0.2500
  band No.  band energies     occupation 
      1       0.7957      1.00000
      2       0.8063      1.00000
      3       2.9801      1.00000
      4       3.2788      1.00000
      5       3.3883      1.00000
      6       3.8882      1.00000
      7       4.5169      1.00000
      8       4.7419      1.00000
      9       6.2343      0.00000
     10       6.6669      0.00000
     11       6.8018      0.00000
     12       6.8656      0.00000
     13      18.4578      0.00000
     14      18.7612      0.00000
     15      22.2727      0.00000
     16      22.2815      0.00000

 k-point    53 :       0.0000    0.2500   -0.2500
  band No.  band energies     occupation 
      1      -0.4503      1.00000
      2       2.0025      1.00000
      3       2.4381      1.00000
      4       3.3024      1.00000
      5       3.6181      1.00000
      6       4.3010      1.00000
      7       5.2739      1.00000
      8       5.6276      0.81231
      9       5.8431      0.01537
     10       5.9391      0.00022
     11       6.8394      0.00000
     12      10.8784      0.00000
     13      13.5121      0.00000
     14      19.0726      0.00000
     15      21.0988      0.00000
     16      22.4885      0.00000

 k-point    54 :       0.2500    0.2500   -0.2500
  band No.  band energies     occupation 
      1       0.0488      1.00000
      2       1.9048      1.00000
      3       2.5983      1.00000
      4       3.5704      1.00000
      5       3.6161      1.00000
      6       4.3391      1.00000
      7       4.9077      1.00000
      8       5.3818      0.99999
      9       5.5819      0.93736
     10       6.3167      0.00000
     11       6.3873      0.00000
     12       8.5059      0.00000
     13      17.2208      0.00000
     14      19.9916      0.00000
     15      21.5315      0.00000
     16      22.7388      0.00000

 k-point    55 :       0.5000    0.2500   -0.2500
  band No.  band energies     occupation 
      1       1.1125      1.00000
      2       1.2182      1.00000
      3       3.0310      1.00000
      4       3.8519      1.00000
      5       3.9090      1.00000
      6       3.9566      1.00000
      7       4.3560      1.00000
      8       5.1453      1.00000
      9       5.5709      0.95429
     10       5.8162      0.03752
     11       6.5477      0.00000
     12       7.3400      0.00000
     13      22.1785      0.00000
     14      22.1862      0.00000
     15      22.3703      0.00000
     16      22.4196      0.00000

 k-point    56 :      -0.2500    0.2500   -0.2500
  band No.  band energies     occupation 
      1       0.0488      1.00000
      2       1.9048      1.00000
      3       2.5983      1.00000
      4       3.5704      1.00000
      5       3.6161      1.00000
      6       4.3391      1.00000
      7       4.9076      1.00000
      8       5.3820      0.99999
      9       5.5820      0.93723
     10       6.3168      0.00000
     11       6.3872      0.00000
     12       8.5057      0.00000
     13      17.2208      0.00000
     14      19.9916      0.00000
     15      21.5315      0.00000
     16      22.7388      0.00000

 k-point    57 :       0.0000    0.5000   -0.2500
  band No.  band energies     occupation 
      1       1.7508      1.00000
      2       2.2429      1.00000
      3       2.3396      1.00000
      4       3.1615      1.00000
      5       3.3512      1.00000
      6       4.5746      1.00000
      7       5.1847      1.00000
      8       5.7295      0.28988
      9       6.1244      0.00000
     10       6.7432      0.00000
     11       8.5277      0.00000
     12      10.8987      0.00000
     13      13.4940      0.00000
     14      16.5464      0.00000
     15      17.3052      0.00000
     16      19.0825      0.00000

 k-point    58 :       0.2500    0.5000   -0.2500
  band No.  band energies     occupation 
      1       1.7219      1.00000
      2       2.3552      1.00000
      3       2.6279      1.00000
      4       3.2655      1.00000
      5       3.5540      1.00000
      6       3.9769      1.00000
      7       5.4126      0.99996
      8       5.5980      0.90418
      9       6.1672      0.00000
     10       6.6034      0.00000
     11       9.2368      0.00000
     12       9.4932      0.00000
     13      14.4002      0.00000
     14      14.6801      0.00000
     15      18.0256      0.00000
     16      18.3963      0.00000

 k-point    59 :       0.5000    0.5000   -0.2500
  band No.  band energies     occupation 
      1       1.7508      1.00000
      2       2.2429      1.00000
      3       2.3396      1.00000
      4       3.1614      1.00000
      5       3.3512      1.00000
      6       4.5745      1.00000
      7       5.1849      1.00000
      8       5.7293      0.29075
      9       6.1245      0.00000
     10       6.7432      0.00000
     11       8.5277      0.00000
     12      10.8987      0.00000
     13      13.4940      0.00000
     14      16.5464      0.00000
     15      17.3052      0.00000
     16      19.0825      0.00000

 k-point    60 :      -0.2500    0.5000   -0.2500
  band No.  band energies     occupation 
      1       1.8166      1.00000
      2       2.0480      1.00000
      3       2.2267      1.00000
      4       2.8723      1.00000
      5       3.3670      1.00000
      6       4.6834      1.00000
      7       5.5546      0.97251
      8       5.8962      0.00180
      9       6.3082      0.00000
     10       6.3694      0.00000
     11       8.2775      0.00000
     12      11.3099      0.00000
     13      15.4048      0.00000
     14      16.1242      0.00000
     15      16.4857      0.00000
     16      19.7934      0.00000

 k-point    61 :       0.0000   -0.2500   -0.2500
  band No.  band energies     occupation 
      1       1.8417      1.00000
      2       2.1303      1.00000
      3       2.7440      1.00000
      4       3.0138      1.00000
      5       3.1199      1.00000
      6       3.9537      1.00000
      7       5.1124      1.00000
      8       5.1520      1.00000
      9       6.2614      0.00000
     10       6.7242      0.00000
     11       8.3796      0.00000
     12       8.6687      0.00000
     13      16.4466      0.00000
     14      16.6581      0.00000
     15      17.1565      0.00000
     16      17.4467      0.00000

 k-point    62 :       0.2500   -0.2500   -0.2500
  band No.  band energies     occupation 
      1       1.4418      1.00000
      2       2.4349      1.00000
      3       2.8524      1.00000
      4       3.0526      1.00000
      5       3.0707      1.00000
      6       4.2393      1.00000
      7       4.9239      1.00000
      8       5.1557      1.00000
      9       6.1430      0.00000
     10       6.3211      0.00000
     11       7.6059      0.00000
     12      10.8660      0.00000
     13      14.8176      0.00000
     14      15.8351      0.00000
     15      19.2078      0.00000
     16      19.3899      0.00000

 k-point    63 :       0.5000   -0.2500   -0.2500
  band No.  band energies     occupation 
      1       1.1963      1.00000
      2       2.7263      1.00000
      3       2.8639      1.00000
      4       2.9660      1.00000
      5       3.1482      1.00000
      6       4.6895      1.00000
      7       4.7179      1.00000
      8       5.1739      1.00000
      9       5.4077      0.99997
     10       6.3609      0.00000
     11       7.5333      0.00000
     12      14.1715      0.00000
     13      14.2084      0.00000
     14      14.2135      0.00000
     15      16.1557      0.00000
     16      22.2417      0.00000

 k-point    64 :      -0.2500   -0.2500   -0.2500
  band No.  band energies     occupation 
      1       1.4418      1.00000
      2       2.4349      1.00000
      3       2.8524      1.00000
      4       3.0526      1.00000
      5       3.0707      1.00000
      6       4.2393      1.00000
      7       4.9239      1.00000
      8       5.1557      1.00000
      9       6.1430      0.00000
     10       6.3211      0.00000
     11       7.6059      0.00000
     12      10.8660      0.00000
     13      14.8177      0.00000
     14      15.8351      0.00000
     15      19.2078      0.00000
     16      19.3899      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
 -5.612   0.000   0.000  -0.150  -0.000  -6.143   0.000   0.000
  0.000  -5.646   0.006   0.000  -0.009   0.000  -6.175   0.005
  0.000   0.006  -5.972   0.000  -0.019   0.000   0.005  -6.491
 -0.150   0.000   0.000  -5.612  -0.000  -0.146   0.000   0.000
 -0.000  -0.009  -0.019  -0.000  -5.950  -0.000  -0.009  -0.018
 -6.143   0.000   0.000  -0.146  -0.000  -6.632   0.000   0.000
  0.000  -6.175   0.005   0.000  -0.009   0.000  -6.664   0.005
  0.000   0.005  -6.491   0.000  -0.018   0.000   0.005  -6.969
 -0.146   0.000   0.000  -6.143  -0.000  -0.141   0.000   0.000
 -0.000  -0.009  -0.018  -0.000  -6.470  -0.000  -0.008  -0.018
 -0.000   0.020   0.003  -0.000  -0.006  -0.000   0.020   0.003
 -0.000   0.038   0.006  -0.000  -0.010  -0.000   0.038   0.006
 -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000   0.000   0.000
  0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000   0.000   0.000
  0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000
 pseudopotential strength for first ion, spin component:           2
 -4.647  -0.000  -0.000   0.070   0.000  -5.208  -0.000  -0.000
 -0.000  -4.666  -0.050  -0.000   0.087  -0.000  -5.226  -0.049
 -0.000  -0.050  -4.304  -0.000  -0.021  -0.000  -0.049  -4.877
  0.070  -0.000  -0.000  -4.647   0.000   0.068  -0.000  -0.000
  0.000   0.087  -0.021   0.000  -4.279   0.000   0.084  -0.021
 -5.208  -0.000  -0.000   0.068   0.000  -5.725  -0.000  -0.000
 -0.000  -5.226  -0.049  -0.000   0.084  -0.000  -5.743  -0.047
 -0.000  -0.049  -4.877  -0.000  -0.021  -0.000  -0.047  -5.406
  0.068  -0.000  -0.000  -5.207   0.000   0.065  -0.000  -0.000
  0.000   0.084  -0.021   0.000  -4.853   0.000   0.082  -0.020
 -0.000   0.002   0.002  -0.000  -0.004  -0.000   0.002   0.002
  0.000   0.003   0.004   0.000  -0.008  -0.000   0.003   0.004
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000
 -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000
 -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 total augmentation occupancy for first ion, spin component:           1
  1.713  -0.000  -0.000   0.044   0.000  -0.700   0.000   0.000  -0.092  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.000   1.788  -0.035  -0.000   0.061   0.000  -0.731   0.034   0.000  -0.060  -0.071   0.016  -0.000  -0.000  -0.000   0.000
 -0.000  -0.035   3.097  -0.000  -0.235   0.000   0.043  -1.900   0.000   0.164  -0.046  -0.002   0.000  -0.000   0.000  -0.000
  0.044  -0.000  -0.000   1.713   0.000  -0.092   0.000   0.000  -0.700  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000
  0.000   0.061  -0.235   0.000   3.368  -0.000  -0.074   0.164  -0.000  -2.088   0.080   0.003   0.000  -0.000  -0.000   0.000
 -0.700   0.000   0.000  -0.092  -0.000   1.117  -0.000  -0.000   0.069   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000
  0.000  -0.731   0.043   0.000  -0.074  -0.000   1.122  -0.037  -0.000   0.064   0.021  -0.003   0.000   0.000  -0.000  -0.000
  0.000   0.034  -1.900   0.000   0.164  -0.000  -0.037   1.886  -0.000  -0.122   0.021   0.003  -0.000   0.000   0.000   0.000
 -0.092   0.000   0.000  -0.700  -0.000   0.069  -0.000  -0.000   1.117   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000
 -0.000  -0.060   0.164  -0.000  -2.088   0.000   0.064  -0.122   0.000   2.027  -0.036  -0.005  -0.000   0.000   0.000   0.000
 -0.000  -0.071  -0.046   0.000   0.080   0.000   0.021   0.021   0.000  -0.036   2.296  -0.249  -0.000  -0.000  -0.000   0.000
 -0.000   0.016  -0.002  -0.000   0.003  -0.000  -0.003   0.003  -0.000  -0.005  -0.249   0.033   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.268   0.003   0.000  -0.022
  0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000   0.003   0.268   0.000   0.000
  0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.266  -0.000
  0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.022   0.000  -0.000   0.002
 -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.022   0.000  -0.000
 -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.023   0.000
 total augmentation occupancy for first ion, spin component:           2
  0.693  -0.000  -0.000   0.374   0.000  -0.166   0.000   0.000  -0.063  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.000   0.741  -0.136  -0.000   0.236   0.000  -0.197   0.059   0.000  -0.103   0.064   0.006   0.000   0.000  -0.000   0.000
 -0.000  -0.136   2.529  -0.000  -0.226   0.000   0.044  -1.085   0.000   0.169  -0.035  -0.003  -0.000  -0.000   0.000   0.000
  0.374  -0.000  -0.000   0.693   0.000  -0.063   0.000   0.000  -0.166  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000   0.236  -0.226   0.000   2.789  -0.000  -0.075   0.169  -0.000  -1.280   0.061   0.005  -0.000  -0.000   0.000   0.000
 -0.166   0.000   0.000  -0.063  -0.000  -0.154   0.000  -0.000  -0.072   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.197   0.044   0.000  -0.075   0.000  -0.126   0.004   0.000  -0.007  -0.015   0.005  -0.000  -0.000   0.000   0.000
  0.000   0.059  -1.085   0.000   0.169  -0.000   0.004   0.338  -0.000  -0.114   0.045   0.002   0.000   0.000  -0.000  -0.000
 -0.063   0.000   0.000  -0.166  -0.000  -0.072   0.000  -0.000  -0.154   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.103   0.169  -0.000  -1.280   0.000  -0.007  -0.114   0.000   0.469  -0.077  -0.004   0.000   0.000  -0.000  -0.000
  0.000   0.064  -0.035   0.000   0.061  -0.000  -0.015   0.045  -0.000  -0.077  -0.151   0.068  -0.000  -0.000   0.000   0.000
 -0.000   0.006  -0.003  -0.000   0.005   0.000   0.005   0.002   0.000  -0.004   0.068  -0.012   0.000  -0.000  -0.000  -0.000
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.005   0.003  -0.000   0.004
  0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.003   0.005  -0.000   0.001
  0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.011   0.000
  0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.004   0.001   0.000  -0.001
 -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.001   0.004   0.000  -0.000
  0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.004  -0.000


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





 total charge     

# of ion       s       p       d       tot
------------------------------------------
    1        0.478   0.496   6.220   7.193
    2        0.478   0.496   6.219   7.193
--------------------------------------------------
tot          0.955   0.992  12.439  14.386



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.014   0.016   1.766   1.796
    2       -0.014  -0.016  -1.766  -1.796
--------------------------------------------------
tot         -0.000  -0.000   0.000   0.000

    CHARGE:  cpu time    0.0136: real time    0.0138
    FORLOC:  cpu time    0.0001: real time    0.0001
    FORNL :  cpu time    0.0188: real time    0.0189
    STRESS:  cpu time    0.0669: real time    0.0672
    FORCOR:  cpu time    0.0039: real time    0.0039
    FORHAR:  cpu time    0.0004: real time    0.0004
    MIXING:  cpu time    0.0002: real time    0.0002
    OFIELD:  cpu time    0.0001: real time    0.0001

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   116.94426   116.94426   116.94426
  Ewald    -389.53168  -389.53168  -389.53168     0.00000    -0.00000    -0.00000
  Hartree    66.15857    65.09284    65.09298    -0.00001    -1.34287    -0.00001
  E(xc)     -78.52138   -78.36913   -78.36913     0.00003     0.14183     0.00003
  Local     113.48056   116.37702   116.37682     0.00001     3.37819     0.00000
  n-local   -53.20726   -53.95639   -53.95655    -0.00004     0.53014    -0.00003
  augment    77.45136    76.59373    76.59377     0.00029    -1.06790     0.00029
  Kinetic   146.19321   144.62379   144.62355    -0.00011    -0.57055    -0.00011
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.03237    -2.22555    -2.22597     0.00016     1.06884     0.00016
  in kB     -69.96786  -150.83501  -150.86373     0.01086    72.43960     0.01103
  external pressure =     -123.89 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :       23.64
      direct lattice vectors                 reciprocal lattice vectors
    -2.870000000  2.870000000  2.870000000     0.000000000  0.174216028  0.174216028
     1.435000000 -1.435000000  1.435000000     0.348432056  0.000000000  0.348432056
     1.435000000  1.435000000 -1.435000000     0.348432056  0.348432056  0.000000000

  length of vectors
     4.970985818  2.485492909  2.485492909     0.246378669  0.492757339  0.492757339


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.663E-05 0.640E-06 0.214E-06   0.213E-15 -.128E-13 -.140E-13   -.748E-05 0.528E-05 0.541E-05   -.516E-05 -.383E-05 -.269E-05
   -.141E-05 0.529E-06 -.851E-06   -.404E-15 0.110E-13 0.112E-13   -.104E-04 0.192E-05 -.110E-05   0.104E-04 -.287E-05 0.127E-05
 -----------------------------------------------------------------------------------------------
   0.523E-05 0.117E-05 -.638E-06   -.192E-15 -.181E-14 -.281E-14   -.179E-04 0.720E-05 0.431E-05   0.529E-05 -.670E-05 -.143E-05


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000        -0.000002      0.000001      0.000002
     -1.43500      1.43500      1.43500         0.000002     -0.000001     -0.000002
 -----------------------------------------------------------------------------------
    total drift:                               -0.000007      0.000002      0.000002


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -16.03895820 eV

  energy  without entropy=      -16.02589280  energy(sigma->0) =      -16.03242550



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


    POTLOK:  cpu time    0.2290: real time    0.2302


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


     LOOP+:  cpu time    6.9376: real time    6.9895
    4ORBIT:  cpu time    0.0000: real time    0.0000



 total charge     

# of ion       s       p       d       tot
------------------------------------------
    1        0.478   0.496   6.220   7.193
    2        0.478   0.496   6.219   7.193
--------------------------------------------------
tot          0.955   0.992  12.439  14.386



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.014   0.016   1.766   1.796
    2       -0.014  -0.016  -1.766  -1.796
--------------------------------------------------
tot         -0.000  -0.000   0.000   0.000


 total amount of memory used by VASP MPI-rank0    37929. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       4217. kBytes
   fftplans  :        329. kBytes
   grid      :       1290. kBytes
   one-center:         62. kBytes
   wavefun   :       2031. kBytes

  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):        7.851
                            User time (sec):        7.215
                          System time (sec):        0.636
                         Elapsed time (sec):        8.028
  
                   Maximum memory used (kb):       64792.
                   Average memory used (kb):           0.
  
                          Minor page faults:        23144
                          Major page faults:           12
                 Voluntary context switches:          439
