 vasp.5.4.4.18Apr17-6-g9f103f2a35 (build Jun 16 2026 17:25:11) complex           
 executed on         ArrheniusCPU date 2026.10.09  10:44:46
 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    0.0003
 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       6.0000000
 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    0.0056: real time    0.0066
    SETDIJ:  cpu time    0.2207: real time    0.2216
     EDDAV:  cpu time    0.2891: real time    0.2909
       DOS:  cpu time    0.0007: real time    0.0007
    --------------------------------------------
      LOOP:  cpu time    0.5161: real time    0.5199

 eigenvalue-minimisations  :  4320
 total energy-change (2. order) : 0.6334538E+02  (-0.6606068E+03)
 number of electron      16.0000000 magnetization       6.0000000
 augmentation part       16.0000000 magnetization       6.0000000

 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  =         9.91733611
  PAW double counting   =      1107.51853371    -1122.97057422
  entropy T*S    EENTRO =        -0.01317495
  eigenvalues    EBANDS =       161.09510697
  atomic energy  EATOM  =      1188.61305229
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        63.34537581 eV

  energy without entropy =       63.35855076  energy(sigma->0) =       63.35196329


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




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


     EDDAV:  cpu time    0.2648: real time    0.2665
       DOS:  cpu time    0.0005: real time    0.0006
    --------------------------------------------
      LOOP:  cpu time    0.2653: real time    0.2671

 eigenvalue-minimisations  :  4112
 total energy-change (2. order) :-0.7997164E+02  (-0.7191654E+02)
 number of electron      16.0000000 magnetization       6.0000000
 augmentation part       16.0000000 magnetization       6.0000000

 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  =         9.91733611
  PAW double counting   =      1107.51853371    -1122.97057422
  entropy T*S    EENTRO =        -0.01605661
  eigenvalues    EBANDS =        81.12634397
  atomic energy  EATOM  =      1188.61305229
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.62626885 eV

  energy without entropy =      -16.61021223  energy(sigma->0) =      -16.61824054


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




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


     EDDAV:  cpu time    0.3209: real time    0.3232
       DOS:  cpu time    0.0005: real time    0.0006
    --------------------------------------------
      LOOP:  cpu time    0.3214: real time    0.3238

 eigenvalue-minimisations  :  4952
 total energy-change (2. order) :-0.1650029E+01  (-0.1608820E+01)
 number of electron      16.0000000 magnetization       6.0000000
 augmentation part       16.0000000 magnetization       6.0000000

 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  =         9.91733611
  PAW double counting   =      1107.51853371    -1122.97057422
  entropy T*S    EENTRO =        -0.01752304
  eigenvalues    EBANDS =        79.47778134
  atomic energy  EATOM  =      1188.61305229
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.27629791 eV

  energy without entropy =      -18.25877487  energy(sigma->0) =      -18.26753639


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




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


     EDDAV:  cpu time    0.3071: real time    0.3095
       DOS:  cpu time    0.0005: real time    0.0006
    --------------------------------------------
      LOOP:  cpu time    0.3076: real time    0.3100

 eigenvalue-minimisations  :  4688
 total energy-change (2. order) :-0.9725276E-02  (-0.9724237E-02)
 number of electron      16.0000000 magnetization       6.0000000
 augmentation part       16.0000000 magnetization       6.0000000

 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  =         9.91733611
  PAW double counting   =      1107.51853371    -1122.97057422
  entropy T*S    EENTRO =        -0.01752913
  eigenvalues    EBANDS =        79.46806216
  atomic energy  EATOM  =      1188.61305229
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.28602318 eV

  energy without entropy =      -18.26849405  energy(sigma->0) =      -18.27725862


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




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


     EDDAV:  cpu time    0.3240: real time    0.3263
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.0128: real time    0.0128
    MIXING:  cpu time    0.0004: real time    0.0004
    --------------------------------------------
      LOOP:  cpu time    0.3376: real time    0.3401

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) :-0.1412985E-03  (-0.1412972E-03)
 number of electron      15.9999982 magnetization       4.3158926
 augmentation part        7.2281204 magnetization       3.0122185

 Broyden mixing:
  rms(total) = 0.15482E+01    rms(broyden)= 0.15479E+01
  rms(prec ) = 0.27580E+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  =         9.91733611
  PAW double counting   =      1107.51853371    -1122.97057422
  entropy T*S    EENTRO =        -0.01752942
  eigenvalues    EBANDS =        79.46792115
  atomic energy  EATOM  =      1188.61305229
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.28616448 eV

  energy without entropy =      -18.26863506  energy(sigma->0) =      -18.27739977


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




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


    POTLOK:  cpu time    0.0044: real time    0.0047
    SETDIJ:  cpu time    0.2233: real time    0.2243
     EDDAV:  cpu time    0.2741: real time    0.2756
       DOS:  cpu time    0.0006: real time    0.0006
    CHARGE:  cpu time    0.0116: real time    0.0117
    MIXING:  cpu time    0.0031: real time    0.0031
    --------------------------------------------
      LOOP:  cpu time    0.5172: real time    0.5200

 eigenvalue-minimisations  :  4152
 total energy-change (2. order) : 0.1609189E+01  (-0.1067939E+01)
 number of electron      15.9999978 magnetization       4.1844123
 augmentation part        8.6466484 magnetization       3.4108709

 Broyden mixing:
  rms(total) = 0.75569E+00    rms(broyden)= 0.75547E+00
  rms(prec ) = 0.90397E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6672
  0.6672

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       116.94426327
  Ewald energy   TEWEN  =     -1168.59512009
  -Hartree energ DENC   =      -195.04015575
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         7.80717868
  PAW double counting   =      1198.53511951    -1209.64692920
  entropy T*S    EENTRO =        -0.01556052
  eigenvalues    EBANDS =        44.72117656
  atomic energy  EATOM  =      1188.61305229
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.67697525 eV

  energy without entropy =      -16.66141473  energy(sigma->0) =      -16.66919499


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




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


    POTLOK:  cpu time    0.0040: real time    0.0042
    SETDIJ:  cpu time    0.2197: real time    0.2207
     EDDAV:  cpu time    0.2833: real time    0.2849
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.0119: real time    0.0120
    MIXING:  cpu time    0.0026: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    0.5220: real time    0.5249

 eigenvalue-minimisations  :  4496
 total energy-change (2. order) : 0.2065429E+00  (-0.9165545E-01)
 number of electron      15.9999979 magnetization       4.1253190
 augmentation part        8.2943037 magnetization       3.3942621

 Broyden mixing:
  rms(total) = 0.45674E+00    rms(broyden)= 0.45673E+00
  rms(prec ) = 0.47942E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7692
  1.0486  0.4897

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       116.94426327
  Ewald energy   TEWEN  =     -1168.59512009
  -Hartree energ DENC   =      -200.80723499
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         8.32093079
  PAW double counting   =      1272.52417676    -1287.16721408
  entropy T*S    EENTRO =        -0.01403828
  eigenvalues    EBANDS =        53.71075196
  atomic energy  EATOM  =      1188.61305229
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.47043237 eV

  energy without entropy =      -16.45639409  energy(sigma->0) =      -16.46341323


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




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


    POTLOK:  cpu time    0.0039: real time    0.0042
    SETDIJ:  cpu time    0.2176: real time    0.2186
     EDDAV:  cpu time    0.2929: real time    0.2947
       DOS:  cpu time    0.0005: real time    0.0006
    CHARGE:  cpu time    0.0116: real time    0.0116
    MIXING:  cpu time    0.0015: real time    0.0015
    --------------------------------------------
      LOOP:  cpu time    0.5280: real time    0.5311

 eigenvalue-minimisations  :  4552
 total energy-change (2. order) : 0.6314849E-02  (-0.1618482E-02)
 number of electron      15.9999979 magnetization       4.0466646
 augmentation part        8.2881761 magnetization       3.3293750

 Broyden mixing:
  rms(total) = 0.15877E+00    rms(broyden)= 0.15876E+00
  rms(prec ) = 0.20205E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0272
  1.7297  0.6759  0.6759

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       116.94426327
  Ewald energy   TEWEN  =     -1168.59512009
  -Hartree energ DENC   =      -199.82927320
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         8.25852435
  PAW double counting   =      1310.88585823    -1326.50979766
  entropy T*S    EENTRO =        -0.01280329
  eigenvalues    EBANDS =        53.78117859
  atomic energy  EATOM  =      1188.61305229
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.46411752 eV

  energy without entropy =      -16.45131423  energy(sigma->0) =      -16.45771587


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




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


    POTLOK:  cpu time    0.0042: real time    0.0044
    SETDIJ:  cpu time    0.2172: real time    0.2181
     EDDAV:  cpu time    0.3519: real time    0.3543
       DOS:  cpu time    0.0005: real time    0.0006
    CHARGE:  cpu time    0.0118: real time    0.0119
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.5857: real time    0.5895

 eigenvalue-minimisations  :  5944
 total energy-change (2. order) : 0.1121874E-01  (-0.3930752E-03)
 number of electron      15.9999979 magnetization       4.0436969
 augmentation part        8.3110610 magnetization       3.3417279

 Broyden mixing:
  rms(total) = 0.33264E-01    rms(broyden)= 0.33238E-01
  rms(prec ) = 0.47620E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1653
  2.2451  1.0159  0.7530  0.6472

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       116.94426327
  Ewald energy   TEWEN  =     -1168.59512009
  -Hartree energ DENC   =      -197.68634223
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         8.14539151
  PAW double counting   =      1372.54976888    -1389.55030133
  entropy T*S    EENTRO =        -0.01071954
  eigenvalues    EBANDS =        53.13710847
  atomic energy  EATOM  =      1188.61305229
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.45289878 eV

  energy without entropy =      -16.44217924  energy(sigma->0) =      -16.44753901


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




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


    POTLOK:  cpu time    0.0039: real time    0.0041
    SETDIJ:  cpu time    0.2130: real time    0.2141
     EDDAV:  cpu time    0.3503: real time    0.3527
       DOS:  cpu time    0.0005: real time    0.0006
    CHARGE:  cpu time    0.0120: real time    0.0121
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.5798: real time    0.5838

 eigenvalue-minimisations  :  5664
 total energy-change (2. order) : 0.4819533E-03  (-0.1411948E-03)
 number of electron      15.9999979 magnetization       4.0442335
 augmentation part        8.3184714 magnetization       3.3398975

 Broyden mixing:
  rms(total) = 0.15914E-01    rms(broyden)= 0.15906E-01
  rms(prec ) = 0.37194E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0366
  2.2732  1.0484  0.7569  0.6442  0.4602

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       116.94426327
  Ewald energy   TEWEN  =     -1168.59512009
  -Hartree energ DENC   =      -197.03381518
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         8.11003141
  PAW double counting   =      1392.41925844    -1409.82036100
  entropy T*S    EENTRO =        -0.01039978
  eigenvalues    EBANDS =        52.92067381
  atomic energy  EATOM  =      1188.61305229
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.45241682 eV

  energy without entropy =      -16.44201704  energy(sigma->0) =      -16.44721693


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




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


    POTLOK:  cpu time    0.0042: real time    0.0044
    SETDIJ:  cpu time    0.2330: real time    0.2339
     EDDAV:  cpu time    0.3560: real time    0.3581
       DOS:  cpu time    0.0005: real time    0.0006
    CHARGE:  cpu time    0.0119: real time    0.0120
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.6057: real time    0.6092

 eigenvalue-minimisations  :  5680
 total energy-change (2. order) : 0.5592309E-04  (-0.1105004E-03)
 number of electron      15.9999979 magnetization       4.0456781
 augmentation part        8.3186572 magnetization       3.3415371

 Broyden mixing:
  rms(total) = 0.91578E-02    rms(broyden)= 0.91549E-02
  rms(prec ) = 0.18205E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9635
  2.3021  1.1457  0.8177  0.6924  0.6688  0.1547

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       116.94426327
  Ewald energy   TEWEN  =     -1168.59512009
  -Hartree energ DENC   =      -197.01305987
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         8.10922420
  PAW double counting   =      1393.23862096    -1410.65241826
  entropy T*S    EENTRO =        -0.01035065
  eigenvalues    EBANDS =        52.91342726
  atomic energy  EATOM  =      1188.61305229
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.45236090 eV

  energy without entropy =      -16.44201025  energy(sigma->0) =      -16.44718557


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




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


    POTLOK:  cpu time    0.0041: real time    0.0044
    SETDIJ:  cpu time    0.2226: real time    0.2234
     EDDAV:  cpu time    0.3318: real time    0.3337
       DOS:  cpu time    0.0005: real time    0.0006
    CHARGE:  cpu time    0.0117: real time    0.0118
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.5710: real time    0.5742

 eigenvalue-minimisations  :  5256
 total energy-change (2. order) :-0.2957702E-04  (-0.1782713E-04)
 number of electron      15.9999979 magnetization       4.0412158
 augmentation part        8.3187809 magnetization       3.3373416

 Broyden mixing:
  rms(total) = 0.54333E-02    rms(broyden)= 0.54316E-02
  rms(prec ) = 0.58903E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1141
  2.2380  2.2380  1.0577  0.6316  0.7403  0.7403  0.1526

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       116.94426327
  Ewald energy   TEWEN  =     -1168.59512009
  -Hartree energ DENC   =      -196.97760159
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         8.10802336
  PAW double counting   =      1395.15102449    -1412.58932422
  entropy T*S    EENTRO =        -0.01023952
  eigenvalues    EBANDS =        52.90353155
  atomic energy  EATOM  =      1188.61305229
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.45239048 eV

  energy without entropy =      -16.44215096  energy(sigma->0) =      -16.44727072


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




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


    POTLOK:  cpu time    0.0042: real time    0.0045
    SETDIJ:  cpu time    0.2197: real time    0.2206
     EDDAV:  cpu time    0.2064: real time    0.2077
       DOS:  cpu time    0.0005: real time    0.0006
    --------------------------------------------
      LOOP:  cpu time    0.4308: real time    0.4333

 eigenvalue-minimisations  :  2336
 total energy-change (2. order) :-0.7580733E-05  (-0.1002597E-05)
 number of electron      15.9999979 magnetization       4.0412158
 augmentation part        8.3187809 magnetization       3.3373416

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       116.94426327
  Ewald energy   TEWEN  =     -1168.59512009
  -Hartree energ DENC   =      -196.98782521
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         8.10699723
  PAW double counting   =      1395.64171911    -1413.06852748
  entropy T*S    EENTRO =        -0.01018600
  eigenvalues    EBANDS =        52.90322883
  atomic energy  EATOM  =      1188.61305229
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.45239806 eV

  energy without entropy =      -16.44221206  energy(sigma->0) =      -16.44730506


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




 average (electrostatic) potential at core
  the test charge radii are     1.0103
  (the norm of the test charge is              1.0000)
       1 -43.6534       2 -43.6534



 E-fermi :   5.5126     XC(G=0): -12.8918     alpha+bet :-13.1138


 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -2.7620      1.00000
      2       0.7928      1.00000
      3       2.3275      1.00000
      4       3.3341      1.00000
      5       3.3467      1.00000
      6       3.3571      1.00000
      7       4.4050      1.00000
      8       4.4091      1.00000
      9       4.4772      1.00000
     10       4.5872      1.00000
     11       5.8953      0.00000
     12       5.9737      0.00000
     13      12.5077      0.00000
     14      23.4414      0.00000
     15      25.0789      0.00000
     16      28.3898      0.00000

 k-point     2 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -2.1457      1.00000
      2       0.6728      1.00000
      3       2.4697      1.00000
      4       3.1968      1.00000
      5       3.3078      1.00000
      6       3.6686      1.00000
      7       4.0869      1.00000
      8       4.2729      1.00000
      9       4.4237      1.00000
     10       4.5493      1.00000
     11       4.5737      1.00000
     12       5.4580      0.77985
     13      15.4442      0.00000
     14      24.1872      0.00000
     15      26.1281      0.00000
     16      26.5911      0.00000

 k-point     3 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -0.5497      1.00000
      2      -0.5497      1.00000
      3       2.8244      1.00000
      4       2.8244      1.00000
      5       3.1832      1.00000
      6       3.1832      1.00000
      7       4.2628      1.00000
      8       4.2629      1.00000
      9       4.4748      1.00000
     10       4.4748      1.00000
     11       4.5077      1.00000
     12       4.5077      1.00000
     13      20.8413      0.00000
     14      20.8413      0.00000
     15      26.2526      0.00000
     16      26.2527      0.00000

 k-point     4 :      -0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -2.1457      1.00000
      2       0.6728      1.00000
      3       2.4697      1.00000
      4       3.1968      1.00000
      5       3.3078      1.00000
      6       3.6686      1.00000
      7       4.0869      1.00000
      8       4.2729      1.00000
      9       4.4237      1.00000
     10       4.5493      1.00000
     11       4.5737      1.00000
     12       5.4580      0.77985
     13      15.4442      0.00000
     14      24.1872      0.00000
     15      26.1281      0.00000
     16      26.5911      0.00000

 k-point     5 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -0.5488      1.00000
      2       1.6366      1.00000
      3       2.3274      1.00000
      4       2.8108      1.00000
      5       2.9473      1.00000
      6       3.1823      1.00000
      7       4.2846      1.00000
      8       4.3971      1.00000
      9       4.4690      1.00000
     10       4.5071      1.00000
     11       4.8044      1.00000
     12       7.7117      0.00000
     13      16.1814      0.00000
     14      17.0213      0.00000
     15      20.8414      0.00000
     16      24.5902      0.00000

 k-point     6 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1       0.6103      1.00000
      2       0.6103      1.00000
      3       2.6152      1.00000
      4       2.6152      1.00000
      5       3.0055      1.00000
      6       3.0055      1.00000
      7       4.2764      1.00000
      8       4.2764      1.00000
      9       4.6368      1.00000
     10       4.6368      1.00000
     11       5.5400      0.34902
     12       5.5401      0.34881
     13      18.2962      0.00000
     14      18.2962      0.00000
     15      22.0778      0.00000
     16      22.0778      0.00000

 k-point     7 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -0.5488      1.00000
      2       1.6366      1.00000
      3       2.3274      1.00000
      4       2.8108      1.00000
      5       2.9474      1.00000
      6       3.1823      1.00000
      7       4.2846      1.00000
      8       4.3971      1.00000
      9       4.4690      1.00000
     10       4.5071      1.00000
     11       4.8044      1.00000
     12       7.7117      0.00000
     13      16.1814      0.00000
     14      17.0213      0.00000
     15      20.8414      0.00000
     16      24.5902      0.00000

 k-point     8 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -1.0115      1.00000
      2       1.7713      1.00000
      3       2.3962      1.00000
      4       2.9383      1.00000
      5       3.0038      1.00000
      6       3.0347      1.00000
      7       4.1605      1.00000
      8       4.3370      1.00000
      9       4.5191      1.00000
     10       4.5476      1.00000
     11       4.8908      1.00000
     12      10.2218      0.00000
     13      12.7973      0.00000
     14      16.0710      0.00000
     15      23.5754      0.00000
     16      24.0824      0.00000

 k-point     9 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1       0.7934      1.00000
      2       0.7935      1.00000
      3       2.3144      1.00000
      4       2.3144      1.00000
      5       4.5004      1.00000
      6       4.5005      1.00000
      7       4.5834      1.00000
      8       4.5835      1.00000
      9       5.8929      0.00000
     10       5.8929      0.00000
     11       5.9698      0.00000
     12       5.9699      0.00000
     13      12.5113      0.00000
     14      12.5114      0.00000
     15      23.4503      0.00000
     16      23.4503      0.00000

 k-point    10 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1       1.0880      1.00000
      2       1.0880      1.00000
      3       2.3924      1.00000
      4       2.3924      1.00000
      5       3.7693      1.00000
      6       3.7693      1.00000
      7       4.4677      1.00000
      8       4.4677      1.00000
      9       4.9857      1.00000
     10       4.9857      1.00000
     11       7.2575      0.00000
     12       7.2576      0.00000
     13      13.5616      0.00000
     14      13.5616      0.00000
     15      20.8056      0.00000
     16      20.8056      0.00000

 k-point    11 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1       1.6367      1.00000
      2       1.6368      1.00000
      3       2.3235      1.00000
      4       2.3235      1.00000
      5       2.9443      1.00000
      6       2.9443      1.00000
      7       4.4098      1.00000
      8       4.4098      1.00000
      9       4.7969      1.00000
     10       4.7969      1.00000
     11       7.7164      0.00000
     12       7.7164      0.00000
     13      16.1822      0.00000
     14      16.1822      0.00000
     15      17.0187      0.00000
     16      17.0187      0.00000

 k-point    12 :      -0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1       1.0880      1.00000
      2       1.0880      1.00000
      3       2.3924      1.00000
      4       2.3924      1.00000
      5       3.7693      1.00000
      6       3.7693      1.00000
      7       4.4677      1.00000
      8       4.4677      1.00000
      9       4.9857      1.00000
     10       4.9857      1.00000
     11       7.2575      0.00000
     12       7.2576      0.00000
     13      13.5616      0.00000
     14      13.5616      0.00000
     15      20.8056      0.00000
     16      20.8056      0.00000

 k-point    13 :       0.0000   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -0.5488      1.00000
      2       1.6366      1.00000
      3       2.3274      1.00000
      4       2.8108      1.00000
      5       2.9473      1.00000
      6       3.1823      1.00000
      7       4.2846      1.00000
      8       4.3971      1.00000
      9       4.4690      1.00000
     10       4.5071      1.00000
     11       4.8044      1.00000
     12       7.7117      0.00000
     13      16.1814      0.00000
     14      17.0213      0.00000
     15      20.8414      0.00000
     16      24.5902      0.00000

 k-point    14 :       0.2500   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -1.0115      1.00000
      2       1.7713      1.00000
      3       2.3962      1.00000
      4       2.9383      1.00000
      5       3.0038      1.00000
      6       3.0347      1.00000
      7       4.1605      1.00000
      8       4.3370      1.00000
      9       4.5191      1.00000
     10       4.5476      1.00000
     11       4.8908      1.00000
     12      10.2218      0.00000
     13      12.7973      0.00000
     14      16.0710      0.00000
     15      23.5754      0.00000
     16      24.0824      0.00000

 k-point    15 :       0.5000   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -0.5488      1.00000
      2       1.6366      1.00000
      3       2.3274      1.00000
      4       2.8108      1.00000
      5       2.9474      1.00000
      6       3.1823      1.00000
      7       4.2846      1.00000
      8       4.3971      1.00000
      9       4.4690      1.00000
     10       4.5071      1.00000
     11       4.8044      1.00000
     12       7.7117      0.00000
     13      16.1814      0.00000
     14      17.0213      0.00000
     15      20.8414      0.00000
     16      24.5902      0.00000

 k-point    16 :      -0.2500   -0.2500    0.0000
  band No.  band energies     occupation 
      1       0.6103      1.00000
      2       0.6103      1.00000
      3       2.6152      1.00000
      4       2.6152      1.00000
      5       3.0055      1.00000
      6       3.0055      1.00000
      7       4.2764      1.00000
      8       4.2764      1.00000
      9       4.6368      1.00000
     10       4.6368      1.00000
     11       5.5400      0.34902
     12       5.5401      0.34881
     13      18.2962      0.00000
     14      18.2962      0.00000
     15      22.0778      0.00000
     16      22.0778      0.00000

 k-point    17 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1      -0.5488      1.00000
      2       1.6366      1.00000
      3       2.3274      1.00000
      4       2.8107      1.00000
      5       2.9474      1.00000
      6       3.1823      1.00000
      7       4.2846      1.00000
      8       4.3971      1.00000
      9       4.4690      1.00000
     10       4.5071      1.00000
     11       4.8044      1.00000
     12       7.7117      0.00000
     13      16.1814      0.00000
     14      17.0213      0.00000
     15      20.8414      0.00000
     16      24.5902      0.00000

 k-point    18 :       0.2500    0.0000    0.2500
  band No.  band energies     occupation 
      1       0.6103      1.00000
      2       0.6103      1.00000
      3       2.6152      1.00000
      4       2.6152      1.00000
      5       3.0055      1.00000
      6       3.0055      1.00000
      7       4.2764      1.00000
      8       4.2764      1.00000
      9       4.6368      1.00000
     10       4.6368      1.00000
     11       5.5400      0.34898
     12       5.5401      0.34884
     13      18.2962      0.00000
     14      18.2962      0.00000
     15      22.0778      0.00000
     16      22.0778      0.00000

 k-point    19 :       0.5000    0.0000    0.2500
  band No.  band energies     occupation 
      1      -0.5488      1.00000
      2       1.6367      1.00000
      3       2.3274      1.00000
      4       2.8108      1.00000
      5       2.9473      1.00000
      6       3.1823      1.00000
      7       4.2846      1.00000
      8       4.3971      1.00000
      9       4.4690      1.00000
     10       4.5071      1.00000
     11       4.8044      1.00000
     12       7.7117      0.00000
     13      16.1814      0.00000
     14      17.0213      0.00000
     15      20.8414      0.00000
     16      24.5902      0.00000

 k-point    20 :      -0.2500    0.0000    0.2500
  band No.  band energies     occupation 
      1      -1.0115      1.00000
      2       1.7713      1.00000
      3       2.3962      1.00000
      4       2.9383      1.00000
      5       3.0038      1.00000
      6       3.0347      1.00000
      7       4.1605      1.00000
      8       4.3370      1.00000
      9       4.5191      1.00000
     10       4.5476      1.00000
     11       4.8908      1.00000
     12      10.2218      0.00000
     13      12.7973      0.00000
     14      16.0710      0.00000
     15      23.5754      0.00000
     16      24.0824      0.00000

 k-point    21 :       0.0000    0.2500    0.2500
  band No.  band energies     occupation 
      1       1.6379      1.00000
      2       1.6380      1.00000
      3       2.3275      1.00000
      4       2.3275      1.00000
      5       2.9272      1.00000
      6       2.9273      1.00000
      7       4.4146      1.00000
      8       4.4147      1.00000
      9       4.8141      1.00000
     10       4.8142      1.00000
     11       7.7043      0.00000
     12       7.7044      0.00000
     13      16.1797      0.00000
     14      16.1798      0.00000
     15      17.0236      0.00000
     16      17.0237      0.00000

 k-point    22 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1       1.1820      1.00000
      2       2.0356      1.00000
      3       2.3791      1.00000
      4       2.4637      1.00000
      5       2.7834      1.00000
      6       3.2488      1.00000
      7       4.0338      1.00000
      8       4.5980      1.00000
      9       4.6329      1.00000
     10       4.9425      1.00000
     11       6.0182      0.00000
     12      10.3549      0.00000
     13      14.4480      0.00000
     14      15.5337      0.00000
     15      18.8639      0.00000
     16      19.1317      0.00000

 k-point    23 :       0.5000    0.2500    0.2500
  band No.  band energies     occupation 
      1       0.9593      1.00000
      2       2.4318      1.00000
      3       2.4426      1.00000
      4       2.4492      1.00000
      5       2.6188      1.00000
      6       3.7657      1.00000
      7       3.7760      1.00000
      8       4.4576      1.00000
      9       4.6158      1.00000
     10       4.6205      1.00000
     11       5.6295      0.04920
     12      13.8439      0.00000
     13      13.8488      0.00000
     14      13.8493      0.00000
     15      15.8384      0.00000
     16      22.0539      0.00000

 k-point    24 :      -0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1       1.1820      1.00000
      2       2.0356      1.00000
      3       2.3791      1.00000
      4       2.4637      1.00000
      5       2.7834      1.00000
      6       3.2488      1.00000
      7       4.0338      1.00000
      8       4.5980      1.00000
      9       4.6329      1.00000
     10       4.9425      1.00000
     11       6.0182      0.00000
     12      10.3549      0.00000
     13      14.4480      0.00000
     14      15.5337      0.00000
     15      18.8639      0.00000
     16      19.1317      0.00000

 k-point    25 :       0.0000    0.5000    0.2500
  band No.  band energies     occupation 
      1       1.4508      1.00000
      2       1.6322      1.00000
      3       1.9406      1.00000
      4       2.3127      1.00000
      5       2.9455      1.00000
      6       3.7077      1.00000
      7       4.2774      1.00000
      8       4.4157      1.00000
      9       4.8137      1.00000
     10       5.7640      0.00019
     11       7.7117      0.00000
     12      10.4268      0.00000
     13      13.0436      0.00000
     14      16.1769      0.00000
     15      17.0210      0.00000
     16      18.8754      0.00000

 k-point    26 :       0.2500    0.5000    0.2500
  band No.  band energies     occupation 
      1       1.5450      1.00000
      2       1.5451      1.00000
      3       1.5624      1.00000
      4       2.3328      1.00000
      5       2.8694      1.00000
      6       3.8349      1.00000
      7       4.5212      1.00000
      8       4.5690      1.00000
      9       4.8858      1.00000
     10       5.4664      0.74322
     11       7.4443      0.00000
     12      10.8373      0.00000
     13      15.1089      0.00000
     14      15.8077      0.00000
     15      16.1384      0.00000
     16      19.6162      0.00000

 k-point    27 :       0.5000    0.5000    0.2500
  band No.  band energies     occupation 
      1       1.4508      1.00000
      2       1.6322      1.00000
      3       1.9406      1.00000
      4       2.3127      1.00000
      5       2.9454      1.00000
      6       3.7077      1.00000
      7       4.2773      1.00000
      8       4.4157      1.00000
      9       4.8137      1.00000
     10       5.7641      0.00019
     11       7.7117      0.00000
     12      10.4268      0.00000
     13      13.0435      0.00000
     14      16.1769      0.00000
     15      17.0210      0.00000
     16      18.8754      0.00000

 k-point    28 :      -0.2500    0.5000    0.2500
  band No.  band energies     occupation 
      1       1.5877      1.00000
      2       1.5877      1.00000
      3       2.3899      1.00000
      4       2.3900      1.00000
      5       2.9725      1.00000
      6       2.9725      1.00000
      7       4.3591      1.00000
      8       4.3592      1.00000
      9       5.3973      0.94855
     10       5.3973      0.94847
     11       8.6964      0.00000
     12       8.6965      0.00000
     13      14.1016      0.00000
     14      14.1017      0.00000
     15      17.9317      0.00000
     16      17.9317      0.00000

 k-point    29 :       0.0000   -0.2500    0.2500
  band No.  band energies     occupation 
      1      -0.5498      1.00000
      2       1.4536      1.00000
      3       1.9439      1.00000
      4       2.8147      1.00000
      5       3.1583      1.00000
      6       3.7221      1.00000
      7       4.2505      1.00000
      8       4.2908      1.00000
      9       4.4746      1.00000
     10       4.5199      1.00000
     11       5.7664      0.00017
     12      10.4312      0.00000
     13      13.0395      0.00000
     14      18.8832      0.00000
     15      20.8376      0.00000
     16      22.1847      0.00000

 k-point    30 :       0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1      -0.0653      1.00000
      2       1.5126      1.00000
      3       2.0073      1.00000
      4       3.0483      1.00000
      5       3.1309      1.00000
      6       3.7903      1.00000
      7       3.8909      1.00000
      8       4.1505      1.00000
      9       4.4465      1.00000
     10       4.8554      1.00000
     11       5.2863      0.99931
     12       7.6728      0.00000
     13      16.8951      0.00000
     14      19.7815      0.00000
     15      21.2747      0.00000
     16      22.4551      0.00000

 k-point    31 :       0.5000   -0.2500    0.2500
  band No.  band energies     occupation 
      1       0.9605      1.00000
      2       0.9606      1.00000
      3       2.6155      1.00000
      4       2.6156      1.00000
      5       3.7537      1.00000
      6       3.7537      1.00000
      7       3.7711      1.00000
      8       3.7711      1.00000
      9       4.4763      1.00000
     10       4.4764      1.00000
     11       5.6311      0.04683
     12       5.6311      0.04681
     13      22.0574      0.00000
     14      22.0575      0.00000
     15      22.0646      0.00000
     16      22.0647      0.00000

 k-point    32 :      -0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1      -0.0653      1.00000
      2       1.5126      1.00000
      3       2.0073      1.00000
      4       3.0483      1.00000
      5       3.1309      1.00000
      6       3.7903      1.00000
      7       3.8909      1.00000
      8       4.1505      1.00000
      9       4.4465      1.00000
     10       4.8554      1.00000
     11       5.2862      0.99932
     12       7.6728      0.00000
     13      16.8951      0.00000
     14      19.7815      0.00000
     15      21.2747      0.00000
     16      22.4551      0.00000

 k-point    33 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1       0.7934      1.00000
      2       0.7935      1.00000
      3       2.3144      1.00000
      4       2.3144      1.00000
      5       4.5004      1.00000
      6       4.5005      1.00000
      7       4.5834      1.00000
      8       4.5835      1.00000
      9       5.8929      0.00000
     10       5.8929      0.00000
     11       5.9698      0.00000
     12       5.9699      0.00000
     13      12.5113      0.00000
     14      12.5114      0.00000
     15      23.4503      0.00000
     16      23.4503      0.00000

 k-point    34 :       0.2500    0.0000    0.5000
  band No.  band energies     occupation 
      1       1.0880      1.00000
      2       1.0880      1.00000
      3       2.3924      1.00000
      4       2.3924      1.00000
      5       3.7693      1.00000
      6       3.7693      1.00000
      7       4.4677      1.00000
      8       4.4677      1.00000
      9       4.9857      1.00000
     10       4.9857      1.00000
     11       7.2575      0.00000
     12       7.2576      0.00000
     13      13.5616      0.00000
     14      13.5616      0.00000
     15      20.8056      0.00000
     16      20.8056      0.00000

 k-point    35 :       0.5000    0.0000    0.5000
  band No.  band energies     occupation 
      1       1.6367      1.00000
      2       1.6368      1.00000
      3       2.3235      1.00000
      4       2.3235      1.00000
      5       2.9443      1.00000
      6       2.9443      1.00000
      7       4.4098      1.00000
      8       4.4098      1.00000
      9       4.7969      1.00000
     10       4.7969      1.00000
     11       7.7164      0.00000
     12       7.7164      0.00000
     13      16.1822      0.00000
     14      16.1822      0.00000
     15      17.0187      0.00000
     16      17.0187      0.00000

 k-point    36 :      -0.2500    0.0000    0.5000
  band No.  band energies     occupation 
      1       1.0880      1.00000
      2       1.0880      1.00000
      3       2.3924      1.00000
      4       2.3924      1.00000
      5       3.7693      1.00000
      6       3.7693      1.00000
      7       4.4677      1.00000
      8       4.4677      1.00000
      9       4.9857      1.00000
     10       4.9857      1.00000
     11       7.2575      0.00000
     12       7.2576      0.00000
     13      13.5616      0.00000
     14      13.5616      0.00000
     15      20.8056      0.00000
     16      20.8056      0.00000

 k-point    37 :       0.0000    0.2500    0.5000
  band No.  band energies     occupation 
      1       1.4508      1.00000
      2       1.6322      1.00000
      3       1.9406      1.00000
      4       2.3127      1.00000
      5       2.9454      1.00000
      6       3.7077      1.00000
      7       4.2773      1.00000
      8       4.4157      1.00000
      9       4.8137      1.00000
     10       5.7640      0.00019
     11       7.7117      0.00000
     12      10.4268      0.00000
     13      13.0435      0.00000
     14      16.1769      0.00000
     15      17.0210      0.00000
     16      18.8754      0.00000

 k-point    38 :       0.2500    0.2500    0.5000
  band No.  band energies     occupation 
      1       1.5450      1.00000
      2       1.5451      1.00000
      3       1.5624      1.00000
      4       2.3328      1.00000
      5       2.8694      1.00000
      6       3.8349      1.00000
      7       4.5212      1.00000
      8       4.5690      1.00000
      9       4.8858      1.00000
     10       5.4664      0.74322
     11       7.4443      0.00000
     12      10.8373      0.00000
     13      15.1089      0.00000
     14      15.8077      0.00000
     15      16.1384      0.00000
     16      19.6162      0.00000

 k-point    39 :       0.5000    0.2500    0.5000
  band No.  band energies     occupation 
      1       1.4508      1.00000
      2       1.6322      1.00000
      3       1.9406      1.00000
      4       2.3127      1.00000
      5       2.9455      1.00000
      6       3.7077      1.00000
      7       4.2774      1.00000
      8       4.4157      1.00000
      9       4.8137      1.00000
     10       5.7640      0.00019
     11       7.7117      0.00000
     12      10.4268      0.00000
     13      13.0435      0.00000
     14      16.1769      0.00000
     15      17.0210      0.00000
     16      18.8754      0.00000

 k-point    40 :      -0.2500    0.2500    0.5000
  band No.  band energies     occupation 
      1       1.5877      1.00000
      2       1.5877      1.00000
      3       2.3899      1.00000
      4       2.3900      1.00000
      5       2.9724      1.00000
      6       2.9725      1.00000
      7       4.3591      1.00000
      8       4.3592      1.00000
      9       5.3973      0.94854
     10       5.3973      0.94848
     11       8.6964      0.00000
     12       8.6965      0.00000
     13      14.1016      0.00000
     14      14.1017      0.00000
     15      17.9317      0.00000
     16      17.9317      0.00000

 k-point    41 :       0.0000    0.5000    0.5000
  band No.  band energies     occupation 
      1       0.7777      1.00000
      2       0.8549      1.00000
      3       0.8591      1.00000
      4       2.3185      1.00000
      5       4.5068      1.00000
      6       4.5868      1.00000
      7       5.6268      0.05310
      8       5.6391      0.03680
      9       5.6538      0.02294
     10       5.9101      0.00000
     11       5.9662      0.00000
     12      12.5017      0.00000
     13      15.1047      0.00000
     14      15.1176      0.00000
     15      15.1199      0.00000
     16      20.6913      0.00000

 k-point    42 :       0.2500    0.5000    0.5000
  band No.  band energies     occupation 
      1       1.0943      1.00000
      2       1.0983      1.00000
      3       1.1307      1.00000
      4       2.6937      1.00000
      5       3.2681      1.00000
      6       4.2698      1.00000
      7       4.9809      1.00000
      8       5.1398      1.00000
      9       5.6909      0.00584
     10       5.8724      0.00000
     11       7.7480      0.00000
     12      12.5975      0.00000
     13      13.2880      0.00000
     14      14.1243      0.00000
     15      16.2237      0.00000
     16      21.4073      0.00000

 k-point    43 :       0.5000    0.5000    0.5000
  band No.  band energies     occupation 
      1       1.4395      1.00000
      2       1.4396      1.00000
      3       1.9431      1.00000
      4       1.9431      1.00000
      5       3.7112      1.00000
      6       3.7113      1.00000
      7       4.2741      1.00000
      8       4.2741      1.00000
      9       5.7812      0.00007
     10       5.7812      0.00007
     11      10.4228      0.00000
     12      10.4229      0.00000
     13      13.0384      0.00000
     14      13.0384      0.00000
     15      18.8793      0.00000
     16      18.8794      0.00000

 k-point    44 :      -0.2500    0.5000    0.5000
  band No.  band energies     occupation 
      1       1.0943      1.00000
      2       1.0983      1.00000
      3       1.1307      1.00000
      4       2.6937      1.00000
      5       3.2681      1.00000
      6       4.2698      1.00000
      7       4.9809      1.00000
      8       5.1398      1.00000
      9       5.6909      0.00584
     10       5.8724      0.00000
     11       7.7480      0.00000
     12      12.5975      0.00000
     13      13.2880      0.00000
     14      14.1243      0.00000
     15      16.2237      0.00000
     16      21.4073      0.00000

 k-point    45 :       0.0000   -0.2500    0.5000
  band No.  band energies     occupation 
      1       1.4508      1.00000
      2       1.6322      1.00000
      3       1.9406      1.00000
      4       2.3127      1.00000
      5       2.9454      1.00000
      6       3.7077      1.00000
      7       4.2773      1.00000
      8       4.4157      1.00000
      9       4.8137      1.00000
     10       5.7640      0.00019
     11       7.7117      0.00000
     12      10.4268      0.00000
     13      13.0435      0.00000
     14      16.1769      0.00000
     15      17.0210      0.00000
     16      18.8754      0.00000

 k-point    46 :       0.2500   -0.2500    0.5000
  band No.  band energies     occupation 
      1       1.5877      1.00000
      2       1.5877      1.00000
      3       2.3899      1.00000
      4       2.3900      1.00000
      5       2.9724      1.00000
      6       2.9725      1.00000
      7       4.3591      1.00000
      8       4.3592      1.00000
      9       5.3973      0.94854
     10       5.3973      0.94848
     11       8.6964      0.00000
     12       8.6965      0.00000
     13      14.1016      0.00000
     14      14.1017      0.00000
     15      17.9317      0.00000
     16      17.9317      0.00000

 k-point    47 :       0.5000   -0.2500    0.5000
  band No.  band energies     occupation 
      1       1.4508      1.00000
      2       1.6322      1.00000
      3       1.9406      1.00000
      4       2.3127      1.00000
      5       2.9455      1.00000
      6       3.7077      1.00000
      7       4.2774      1.00000
      8       4.4157      1.00000
      9       4.8137      1.00000
     10       5.7640      0.00019
     11       7.7117      0.00000
     12      10.4268      0.00000
     13      13.0435      0.00000
     14      16.1769      0.00000
     15      17.0210      0.00000
     16      18.8754      0.00000

 k-point    48 :      -0.2500   -0.2500    0.5000
  band No.  band energies     occupation 
      1       1.5450      1.00000
      2       1.5451      1.00000
      3       1.5624      1.00000
      4       2.3328      1.00000
      5       2.8694      1.00000
      6       3.8349      1.00000
      7       4.5212      1.00000
      8       4.5690      1.00000
      9       4.8858      1.00000
     10       5.4664      0.74322
     11       7.4443      0.00000
     12      10.8373      0.00000
     13      15.1089      0.00000
     14      15.8077      0.00000
     15      16.1384      0.00000
     16      19.6162      0.00000

 k-point    49 :       0.0000    0.0000   -0.2500
  band No.  band energies     occupation 
      1      -0.5488      1.00000
      2       1.6366      1.00000
      3       2.3274      1.00000
      4       2.8107      1.00000
      5       2.9474      1.00000
      6       3.1823      1.00000
      7       4.2846      1.00000
      8       4.3971      1.00000
      9       4.4690      1.00000
     10       4.5071      1.00000
     11       4.8044      1.00000
     12       7.7117      0.00000
     13      16.1814      0.00000
     14      17.0213      0.00000
     15      20.8414      0.00000
     16      24.5902      0.00000

 k-point    50 :       0.2500    0.0000   -0.2500
  band No.  band energies     occupation 
      1      -1.0115      1.00000
      2       1.7713      1.00000
      3       2.3962      1.00000
      4       2.9383      1.00000
      5       3.0038      1.00000
      6       3.0347      1.00000
      7       4.1605      1.00000
      8       4.3370      1.00000
      9       4.5191      1.00000
     10       4.5476      1.00000
     11       4.8908      1.00000
     12      10.2218      0.00000
     13      12.7973      0.00000
     14      16.0710      0.00000
     15      23.5754      0.00000
     16      24.0824      0.00000

 k-point    51 :       0.5000    0.0000   -0.2500
  band No.  band energies     occupation 
      1      -0.5488      1.00000
      2       1.6367      1.00000
      3       2.3274      1.00000
      4       2.8108      1.00000
      5       2.9473      1.00000
      6       3.1823      1.00000
      7       4.2846      1.00000
      8       4.3971      1.00000
      9       4.4690      1.00000
     10       4.5071      1.00000
     11       4.8044      1.00000
     12       7.7117      0.00000
     13      16.1814      0.00000
     14      17.0213      0.00000
     15      20.8414      0.00000
     16      24.5902      0.00000

 k-point    52 :      -0.2500    0.0000   -0.2500
  band No.  band energies     occupation 
      1       0.6103      1.00000
      2       0.6103      1.00000
      3       2.6152      1.00000
      4       2.6152      1.00000
      5       3.0055      1.00000
      6       3.0055      1.00000
      7       4.2764      1.00000
      8       4.2764      1.00000
      9       4.6368      1.00000
     10       4.6368      1.00000
     11       5.5400      0.34898
     12       5.5401      0.34884
     13      18.2962      0.00000
     14      18.2962      0.00000
     15      22.0778      0.00000
     16      22.0778      0.00000

 k-point    53 :       0.0000    0.2500   -0.2500
  band No.  band energies     occupation 
      1      -0.5498      1.00000
      2       1.4536      1.00000
      3       1.9439      1.00000
      4       2.8147      1.00000
      5       3.1583      1.00000
      6       3.7221      1.00000
      7       4.2505      1.00000
      8       4.2908      1.00000
      9       4.4746      1.00000
     10       4.5199      1.00000
     11       5.7664      0.00017
     12      10.4312      0.00000
     13      13.0395      0.00000
     14      18.8832      0.00000
     15      20.8376      0.00000
     16      22.1847      0.00000

 k-point    54 :       0.2500    0.2500   -0.2500
  band No.  band energies     occupation 
      1      -0.0653      1.00000
      2       1.5126      1.00000
      3       2.0073      1.00000
      4       3.0483      1.00000
      5       3.1309      1.00000
      6       3.7903      1.00000
      7       3.8909      1.00000
      8       4.1505      1.00000
      9       4.4465      1.00000
     10       4.8554      1.00000
     11       5.2862      0.99932
     12       7.6728      0.00000
     13      16.8951      0.00000
     14      19.7815      0.00000
     15      21.2747      0.00000
     16      22.4551      0.00000

 k-point    55 :       0.5000    0.2500   -0.2500
  band No.  band energies     occupation 
      1       0.9605      1.00000
      2       0.9606      1.00000
      3       2.6155      1.00000
      4       2.6156      1.00000
      5       3.7537      1.00000
      6       3.7537      1.00000
      7       3.7711      1.00000
      8       3.7711      1.00000
      9       4.4763      1.00000
     10       4.4764      1.00000
     11       5.6311      0.04683
     12       5.6311      0.04681
     13      22.0574      0.00000
     14      22.0575      0.00000
     15      22.0646      0.00000
     16      22.0647      0.00000

 k-point    56 :      -0.2500    0.2500   -0.2500
  band No.  band energies     occupation 
      1      -0.0653      1.00000
      2       1.5126      1.00000
      3       2.0073      1.00000
      4       3.0483      1.00000
      5       3.1309      1.00000
      6       3.7903      1.00000
      7       3.8909      1.00000
      8       4.1505      1.00000
      9       4.4465      1.00000
     10       4.8554      1.00000
     11       5.2863      0.99931
     12       7.6728      0.00000
     13      16.8951      0.00000
     14      19.7815      0.00000
     15      21.2747      0.00000
     16      22.4551      0.00000

 k-point    57 :       0.0000    0.5000   -0.2500
  band No.  band energies     occupation 
      1       1.4508      1.00000
      2       1.6322      1.00000
      3       1.9406      1.00000
      4       2.3127      1.00000
      5       2.9455      1.00000
      6       3.7077      1.00000
      7       4.2774      1.00000
      8       4.4157      1.00000
      9       4.8137      1.00000
     10       5.7640      0.00019
     11       7.7117      0.00000
     12      10.4268      0.00000
     13      13.0436      0.00000
     14      16.1769      0.00000
     15      17.0210      0.00000
     16      18.8754      0.00000

 k-point    58 :       0.2500    0.5000   -0.2500
  band No.  band energies     occupation 
      1       1.5877      1.00000
      2       1.5877      1.00000
      3       2.3899      1.00000
      4       2.3900      1.00000
      5       2.9725      1.00000
      6       2.9725      1.00000
      7       4.3591      1.00000
      8       4.3592      1.00000
      9       5.3973      0.94855
     10       5.3973      0.94847
     11       8.6964      0.00000
     12       8.6965      0.00000
     13      14.1016      0.00000
     14      14.1017      0.00000
     15      17.9317      0.00000
     16      17.9317      0.00000

 k-point    59 :       0.5000    0.5000   -0.2500
  band No.  band energies     occupation 
      1       1.4508      1.00000
      2       1.6322      1.00000
      3       1.9406      1.00000
      4       2.3127      1.00000
      5       2.9454      1.00000
      6       3.7077      1.00000
      7       4.2773      1.00000
      8       4.4157      1.00000
      9       4.8137      1.00000
     10       5.7641      0.00019
     11       7.7117      0.00000
     12      10.4268      0.00000
     13      13.0435      0.00000
     14      16.1769      0.00000
     15      17.0210      0.00000
     16      18.8754      0.00000

 k-point    60 :      -0.2500    0.5000   -0.2500
  band No.  band energies     occupation 
      1       1.5450      1.00000
      2       1.5451      1.00000
      3       1.5624      1.00000
      4       2.3328      1.00000
      5       2.8694      1.00000
      6       3.8349      1.00000
      7       4.5212      1.00000
      8       4.5690      1.00000
      9       4.8858      1.00000
     10       5.4664      0.74322
     11       7.4443      0.00000
     12      10.8373      0.00000
     13      15.1089      0.00000
     14      15.8077      0.00000
     15      16.1384      0.00000
     16      19.6162      0.00000

 k-point    61 :       0.0000   -0.2500   -0.2500
  band No.  band energies     occupation 
      1       1.6379      1.00000
      2       1.6380      1.00000
      3       2.3275      1.00000
      4       2.3275      1.00000
      5       2.9272      1.00000
      6       2.9273      1.00000
      7       4.4146      1.00000
      8       4.4147      1.00000
      9       4.8141      1.00000
     10       4.8142      1.00000
     11       7.7043      0.00000
     12       7.7044      0.00000
     13      16.1797      0.00000
     14      16.1798      0.00000
     15      17.0236      0.00000
     16      17.0237      0.00000

 k-point    62 :       0.2500   -0.2500   -0.2500
  band No.  band energies     occupation 
      1       1.1820      1.00000
      2       2.0356      1.00000
      3       2.3791      1.00000
      4       2.4637      1.00000
      5       2.7834      1.00000
      6       3.2488      1.00000
      7       4.0338      1.00000
      8       4.5980      1.00000
      9       4.6329      1.00000
     10       4.9425      1.00000
     11       6.0182      0.00000
     12      10.3549      0.00000
     13      14.4480      0.00000
     14      15.5337      0.00000
     15      18.8639      0.00000
     16      19.1317      0.00000

 k-point    63 :       0.5000   -0.2500   -0.2500
  band No.  band energies     occupation 
      1       0.9593      1.00000
      2       2.4318      1.00000
      3       2.4426      1.00000
      4       2.4492      1.00000
      5       2.6188      1.00000
      6       3.7657      1.00000
      7       3.7760      1.00000
      8       4.4576      1.00000
      9       4.6158      1.00000
     10       4.6205      1.00000
     11       5.6295      0.04920
     12      13.8439      0.00000
     13      13.8488      0.00000
     14      13.8493      0.00000
     15      15.8384      0.00000
     16      22.0544      0.00000

 k-point    64 :      -0.2500   -0.2500   -0.2500
  band No.  band energies     occupation 
      1       1.1820      1.00000
      2       2.0356      1.00000
      3       2.3791      1.00000
      4       2.4637      1.00000
      5       2.7834      1.00000
      6       3.2488      1.00000
      7       4.0338      1.00000
      8       4.5980      1.00000
      9       4.6329      1.00000
     10       4.9425      1.00000
     11       6.0182      0.00000
     12      10.3549      0.00000
     13      14.4480      0.00000
     14      15.5337      0.00000
     15      18.8639      0.00000
     16      19.1317      0.00000

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -2.6357      1.00000
      2       1.9633      1.00000
      3       3.7891      1.00000
      4       4.9911      1.00000
      5       5.0491      1.00000
      6       5.0537      1.00000
      7       6.0430      0.00000
      8       6.9012      0.00000
      9       7.0750      0.00000
     10       7.0815      0.00000
     11       7.3180      0.00000
     12       7.8813      0.00000
     13      13.7434      0.00000
     14      23.4986      0.00000
     15      25.5566      0.00000
     16      28.7501      0.00000

 k-point     2 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -2.0147      1.00000
      2       1.4565      1.00000
      3       3.9530      1.00000
      4       4.8014      1.00000
      5       5.0022      1.00000
      6       5.0426      1.00000
      7       5.4035      0.93862
      8       6.8362      0.00000
      9       6.8892      0.00000
     10       7.0977      0.00000
     11       7.2640      0.00000
     12       7.3842      0.00000
     13      16.3302      0.00000
     14      24.2674      0.00000
     15      26.6648      0.00000
     16      26.7531      0.00000

 k-point     3 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -0.3403      1.00000
      2      -0.3402      1.00000
      3       4.3645      1.00000
      4       4.3646      1.00000
      5       4.7785      1.00000
      6       4.7785      1.00000
      7       6.3234      0.00000
      8       6.3235      0.00000
      9       6.7286      0.00000
     10       6.7287      0.00000
     11       7.1620      0.00000
     12       7.1620      0.00000
     13      21.4017      0.00000
     14      21.4017      0.00000
     15      26.3499      0.00000
     16      26.3500      0.00000

 k-point     4 :      -0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -2.0147      1.00000
      2       1.4565      1.00000
      3       3.9530      1.00000
      4       4.8014      1.00000
      5       5.0022      1.00000
      6       5.0426      1.00000
      7       5.4035      0.93862
      8       6.8362      0.00000
      9       6.8892      0.00000
     10       7.0977      0.00000
     11       7.2640      0.00000
     12       7.3842      0.00000
     13      16.3302      0.00000
     14      24.2674      0.00000
     15      26.6648      0.00000
     16      26.7531      0.00000

 k-point     5 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -0.3411      1.00000
      2       2.5707      1.00000
      3       3.8545      1.00000
      4       4.2241      1.00000
      5       4.4055      1.00000
      6       4.7545      1.00000
      7       6.3044      0.00000
      8       6.7342      0.00000
      9       6.7472      0.00000
     10       7.1574      0.00000
     11       7.2950      0.00000
     12       9.2098      0.00000
     13      16.9499      0.00000
     14      17.6537      0.00000
     15      21.3994      0.00000
     16      25.0287      0.00000

 k-point     6 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1       1.0311      1.00000
      2       1.0312      1.00000
      3       4.1885      1.00000
      4       4.1886      1.00000
      5       4.4177      1.00000
      6       4.4178      1.00000
      7       6.6517      0.00000
      8       6.6519      0.00000
      9       7.1658      0.00000
     10       7.1659      0.00000
     11       7.4444      0.00000
     12       7.4445      0.00000
     13      18.9707      0.00000
     14      18.9707      0.00000
     15      22.5046      0.00000
     16      22.5046      0.00000

 k-point     7 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -0.3411      1.00000
      2       2.5707      1.00000
      3       3.8547      1.00000
      4       4.2240      1.00000
      5       4.4057      1.00000
      6       4.7542      1.00000
      7       6.3045      0.00000
      8       6.7340      0.00000
      9       6.7473      0.00000
     10       7.1576      0.00000
     11       7.2948      0.00000
     12       9.2098      0.00000
     13      16.9500      0.00000
     14      17.6537      0.00000
     15      21.3994      0.00000
     16      25.0287      0.00000

 k-point     8 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -0.8537      1.00000
      2       3.0616      1.00000
      3       3.8122      1.00000
      4       4.2707      1.00000
      5       4.6027      1.00000
      6       4.7080      1.00000
      7       6.0766      0.00000
      8       6.6710      0.00000
      9       6.9191      0.00000
     10       7.1884      0.00000
     11       7.2546      0.00000
     12      11.2719      0.00000
     13      13.8273      0.00000
     14      16.7304      0.00000
     15      23.9501      0.00000
     16      24.5215      0.00000

 k-point     9 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1       1.9525      1.00000
      2       1.9527      1.00000
      3       3.8293      1.00000
      4       3.8294      1.00000
      5       6.0341      0.00000
      6       6.0342      0.00000
      7       6.9028      0.00000
      8       6.9030      0.00000
      9       7.3136      0.00000
     10       7.3139      0.00000
     11       7.8608      0.00000
     12       7.8610      0.00000
     13      13.7358      0.00000
     14      13.7359      0.00000
     15      23.4914      0.00000
     16      23.4915      0.00000

 k-point    10 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1       2.1897      1.00000
      2       2.1898      1.00000
      3       3.8963      1.00000
      4       3.8965      1.00000
      5       4.9636      1.00000
      6       4.9636      1.00000
      7       6.8408      0.00000
      8       6.8410      0.00000
      9       7.3640      0.00000
     10       7.3641      0.00000
     11       8.6632      0.00000
     12       8.6633      0.00000
     13      14.5919      0.00000
     14      14.5920      0.00000
     15      21.2239      0.00000
     16      21.2239      0.00000

 k-point    11 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1       2.5569      1.00000
      2       2.5569      1.00000
      3       3.8637      1.00000
      4       3.8637      1.00000
      5       4.2458      1.00000
      6       4.2458      1.00000
      7       6.7610      0.00000
      8       6.7610      0.00000
      9       7.2782      0.00000
     10       7.2782      0.00000
     11       9.1876      0.00000
     12       9.1877      0.00000
     13      16.9612      0.00000
     14      16.9612      0.00000
     15      17.6466      0.00000
     16      17.6466      0.00000

 k-point    12 :      -0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1       2.1897      1.00000
      2       2.1898      1.00000
      3       3.8963      1.00000
      4       3.8965      1.00000
      5       4.9636      1.00000
      6       4.9636      1.00000
      7       6.8408      0.00000
      8       6.8410      0.00000
      9       7.3640      0.00000
     10       7.3641      0.00000
     11       8.6632      0.00000
     12       8.6633      0.00000
     13      14.5919      0.00000
     14      14.5920      0.00000
     15      21.2239      0.00000
     16      21.2239      0.00000

 k-point    13 :       0.0000   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -0.3411      1.00000
      2       2.5707      1.00000
      3       3.8545      1.00000
      4       4.2241      1.00000
      5       4.4055      1.00000
      6       4.7545      1.00000
      7       6.3044      0.00000
      8       6.7342      0.00000
      9       6.7472      0.00000
     10       7.1574      0.00000
     11       7.2950      0.00000
     12       9.2098      0.00000
     13      16.9499      0.00000
     14      17.6537      0.00000
     15      21.3994      0.00000
     16      25.0287      0.00000

 k-point    14 :       0.2500   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -0.8537      1.00000
      2       3.0616      1.00000
      3       3.8122      1.00000
      4       4.2707      1.00000
      5       4.6027      1.00000
      6       4.7080      1.00000
      7       6.0766      0.00000
      8       6.6710      0.00000
      9       6.9191      0.00000
     10       7.1884      0.00000
     11       7.2546      0.00000
     12      11.2719      0.00000
     13      13.8273      0.00000
     14      16.7304      0.00000
     15      23.9501      0.00000
     16      24.5215      0.00000

 k-point    15 :       0.5000   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -0.3411      1.00000
      2       2.5707      1.00000
      3       3.8547      1.00000
      4       4.2240      1.00000
      5       4.4057      1.00000
      6       4.7542      1.00000
      7       6.3045      0.00000
      8       6.7340      0.00000
      9       6.7473      0.00000
     10       7.1576      0.00000
     11       7.2948      0.00000
     12       9.2098      0.00000
     13      16.9500      0.00000
     14      17.6537      0.00000
     15      21.3994      0.00000
     16      25.0287      0.00000

 k-point    16 :      -0.2500   -0.2500    0.0000
  band No.  band energies     occupation 
      1       1.0311      1.00000
      2       1.0312      1.00000
      3       4.1885      1.00000
      4       4.1886      1.00000
      5       4.4177      1.00000
      6       4.4178      1.00000
      7       6.6517      0.00000
      8       6.6519      0.00000
      9       7.1658      0.00000
     10       7.1659      0.00000
     11       7.4444      0.00000
     12       7.4445      0.00000
     13      18.9707      0.00000
     14      18.9707      0.00000
     15      22.5046      0.00000
     16      22.5046      0.00000

 k-point    17 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1      -0.3411      1.00000
      2       2.5707      1.00000
      3       3.8547      1.00000
      4       4.2240      1.00000
      5       4.4057      1.00000
      6       4.7542      1.00000
      7       6.3045      0.00000
      8       6.7340      0.00000
      9       6.7473      0.00000
     10       7.1576      0.00000
     11       7.2948      0.00000
     12       9.2097      0.00000
     13      16.9500      0.00000
     14      17.6537      0.00000
     15      21.3994      0.00000
     16      25.0287      0.00000

 k-point    18 :       0.2500    0.0000    0.2500
  band No.  band energies     occupation 
      1       1.0311      1.00000
      2       1.0312      1.00000
      3       4.1885      1.00000
      4       4.1886      1.00000
      5       4.4177      1.00000
      6       4.4178      1.00000
      7       6.6517      0.00000
      8       6.6519      0.00000
      9       7.1658      0.00000
     10       7.1660      0.00000
     11       7.4444      0.00000
     12       7.4445      0.00000
     13      18.9707      0.00000
     14      18.9707      0.00000
     15      22.5046      0.00000
     16      22.5046      0.00000

 k-point    19 :       0.5000    0.0000    0.2500
  band No.  band energies     occupation 
      1      -0.3411      1.00000
      2       2.5707      1.00000
      3       3.8545      1.00000
      4       4.2241      1.00000
      5       4.4055      1.00000
      6       4.7544      1.00000
      7       6.3044      0.00000
      8       6.7342      0.00000
      9       6.7472      0.00000
     10       7.1574      0.00000
     11       7.2950      0.00000
     12       9.2098      0.00000
     13      16.9499      0.00000
     14      17.6537      0.00000
     15      21.3994      0.00000
     16      25.0287      0.00000

 k-point    20 :      -0.2500    0.0000    0.2500
  band No.  band energies     occupation 
      1      -0.8537      1.00000
      2       3.0616      1.00000
      3       3.8122      1.00000
      4       4.2707      1.00000
      5       4.6027      1.00000
      6       4.7080      1.00000
      7       6.0766      0.00000
      8       6.6710      0.00000
      9       6.9191      0.00000
     10       7.1884      0.00000
     11       7.2546      0.00000
     12      11.2719      0.00000
     13      13.8273      0.00000
     14      16.7304      0.00000
     15      23.9501      0.00000
     16      24.5215      0.00000

 k-point    21 :       0.0000    0.2500    0.2500
  band No.  band energies     occupation 
      1       2.5786      1.00000
      2       2.5786      1.00000
      3       3.8289      1.00000
      4       3.8290      1.00000
      5       4.2513      1.00000
      6       4.2513      1.00000
      7       6.7401      0.00000
      8       6.7402      0.00000
      9       7.2980      0.00000
     10       7.2981      0.00000
     11       9.2018      0.00000
     12       9.2018      0.00000
     13      16.9378      0.00000
     14      16.9378      0.00000
     15      17.6645      0.00000
     16      17.6646      0.00000

 k-point    22 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1       1.8103      1.00000
      2       3.2938      1.00000
      3       3.6592      1.00000
      4       3.9182      1.00000
      5       4.2729      1.00000
      6       4.8275      1.00000
      7       5.9953      0.00000
      8       6.9950      0.00000
      9       7.2124      0.00000
     10       7.3188      0.00000
     11       8.0473      0.00000
     12      11.4343      0.00000
     13      15.2062      0.00000
     14      16.2343      0.00000
     15      19.5527      0.00000
     16      19.6742      0.00000

 k-point    23 :       0.5000    0.2500    0.2500
  band No.  band energies     occupation 
      1       1.4889      1.00000
      2       3.6345      1.00000
      3       3.6747      1.00000
      4       3.6799      1.00000
      5       4.7886      1.00000
      6       5.3555      0.98683
      7       5.4160      0.91398
      8       6.2889      0.00000
      9       7.3571      0.00000
     10       7.3626      0.00000
     11       7.9191      0.00000
     12      14.5950      0.00000
     13      14.6146      0.00000
     14      14.6297      0.00000
     15      16.4920      0.00000
     16      22.5654      0.00000

 k-point    24 :      -0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1       1.8103      1.00000
      2       3.2938      1.00000
      3       3.6592      1.00000
      4       3.9182      1.00000
      5       4.2729      1.00000
      6       4.8275      1.00000
      7       5.9953      0.00000
      8       6.9950      0.00000
      9       7.2124      0.00000
     10       7.3188      0.00000
     11       8.0473      0.00000
     12      11.4343      0.00000
     13      15.2062      0.00000
     14      16.2343      0.00000
     15      19.5527      0.00000
     16      19.6742      0.00000

 k-point    25 :       0.0000    0.5000    0.2500
  band No.  band energies     occupation 
      1       2.5715      1.00000
      2       3.0873      1.00000
      3       3.6110      1.00000
      4       3.8485      1.00000
      5       4.2481      1.00000
      6       5.3402      0.99261
      7       6.0888      0.00000
      8       6.7563      0.00000
      9       7.2863      0.00000
     10       7.7180      0.00000
     11       9.1777      0.00000
     12      11.3713      0.00000
     13      13.9965      0.00000
     14      16.9467      0.00000
     15      17.6643      0.00000
     16      19.3150      0.00000

 k-point    26 :       0.2500    0.5000    0.2500
  band No.  band energies     occupation 
      1       2.3807      1.00000
      2       3.1645      1.00000
      3       3.3589      1.00000
      4       3.8027      1.00000
      5       4.0361      1.00000
      6       5.4175      0.91067
      7       6.7208      0.00000
      8       7.0636      0.00000
      9       7.2671      0.00000
     10       7.3844      0.00000
     11       8.9068      0.00000
     12      11.7874      0.00000
     13      15.8469      0.00000
     14      16.3779      0.00000
     15      16.8832      0.00000
     16      20.0986      0.00000

 k-point    27 :       0.5000    0.5000    0.2500
  band No.  band energies     occupation 
      1       2.5715      1.00000
      2       3.0875      1.00000
      3       3.6109      1.00000
      4       3.8484      1.00000
      5       4.2482      1.00000
      6       5.3401      0.99265
      7       6.0890      0.00000
      8       6.7561      0.00000
      9       7.2865      0.00000
     10       7.7178      0.00000
     11       9.1778      0.00000
     12      11.3712      0.00000
     13      13.9965      0.00000
     14      16.9467      0.00000
     15      17.6642      0.00000
     16      19.3150      0.00000

 k-point    28 :      -0.2500    0.5000    0.2500
  band No.  band energies     occupation 
      1       2.9037      1.00000
      2       2.9038      1.00000
      3       3.9990      1.00000
      4       3.9990      1.00000
      5       4.5484      1.00000
      6       4.5485      1.00000
      7       6.3930      0.00000
      8       6.3932      0.00000
      9       7.4029      0.00000
     10       7.4031      0.00000
     11       9.9825      0.00000
     12       9.9826      0.00000
     13      15.0211      0.00000
     14      15.0212      0.00000
     15      18.5398      0.00000
     16      18.5399      0.00000

 k-point    29 :       0.0000   -0.2500    0.2500
  band No.  band energies     occupation 
      1      -0.3418      1.00000
      2       3.0902      1.00000
      3       3.6163      1.00000
      4       4.4236      1.00000
      5       4.7687      1.00000
      6       5.2979      0.99880
      7       6.1009      0.00000
      8       6.2574      0.00000
      9       6.7403      0.00000
     10       7.1619      0.00000
     11       7.7380      0.00000
     12      11.3798      0.00000
     13      13.9995      0.00000
     14      19.3042      0.00000
     15      21.3999      0.00000
     16      22.8178      0.00000

 k-point    30 :       0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1       0.1847      1.00000
      2       2.7039      1.00000
      3       3.9079      1.00000
      4       4.7551      1.00000
      5       4.8455      1.00000
      6       5.3761      0.97320
      7       5.9621      0.00000
      8       6.0670      0.00000
      9       6.1786      0.00000
     10       7.1865      0.00000
     11       7.4950      0.00000
     12       9.1591      0.00000
     13      17.6031      0.00000
     14      20.2480      0.00000
     15      21.8332      0.00000
     16      23.0635      0.00000

 k-point    31 :       0.5000   -0.2500    0.2500
  band No.  band energies     occupation 
      1       1.4884      1.00000
      2       1.4884      1.00000
      3       4.7839      1.00000
      4       4.7840      1.00000
      5       5.3844      0.96508
      6       5.3847      0.96480
      7       5.4116      0.92348
      8       5.4116      0.92337
      9       6.2617      0.00000
     10       6.2620      0.00000
     11       7.9250      0.00000
     12       7.9252      0.00000
     13      22.5702      0.00000
     14      22.5702      0.00000
     15      22.5795      0.00000
     16      22.5795      0.00000

 k-point    32 :      -0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1       0.1847      1.00000
      2       2.7040      1.00000
      3       3.9077      1.00000
      4       4.7552      1.00000
      5       4.8456      1.00000
      6       5.3760      0.97328
      7       5.9621      0.00000
      8       6.0672      0.00000
      9       6.1785      0.00000
     10       7.1866      0.00000
     11       7.4948      0.00000
     12       9.1592      0.00000
     13      17.6031      0.00000
     14      20.2480      0.00000
     15      21.8332      0.00000
     16      23.0635      0.00000

 k-point    33 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1       1.9525      1.00000
      2       1.9527      1.00000
      3       3.8293      1.00000
      4       3.8294      1.00000
      5       6.0341      0.00000
      6       6.0342      0.00000
      7       6.9028      0.00000
      8       6.9030      0.00000
      9       7.3136      0.00000
     10       7.3139      0.00000
     11       7.8608      0.00000
     12       7.8610      0.00000
     13      13.7358      0.00000
     14      13.7359      0.00000
     15      23.4914      0.00000
     16      23.4915      0.00000

 k-point    34 :       0.2500    0.0000    0.5000
  band No.  band energies     occupation 
      1       2.1896      1.00000
      2       2.1898      1.00000
      3       3.8963      1.00000
      4       3.8964      1.00000
      5       4.9636      1.00000
      6       4.9636      1.00000
      7       6.8408      0.00000
      8       6.8410      0.00000
      9       7.3639      0.00000
     10       7.3641      0.00000
     11       8.6632      0.00000
     12       8.6633      0.00000
     13      14.5919      0.00000
     14      14.5919      0.00000
     15      21.2239      0.00000
     16      21.2239      0.00000

 k-point    35 :       0.5000    0.0000    0.5000
  band No.  band energies     occupation 
      1       2.5569      1.00000
      2       2.5569      1.00000
      3       3.8637      1.00000
      4       3.8637      1.00000
      5       4.2458      1.00000
      6       4.2458      1.00000
      7       6.7610      0.00000
      8       6.7610      0.00000
      9       7.2782      0.00000
     10       7.2782      0.00000
     11       9.1876      0.00000
     12       9.1877      0.00000
     13      16.9612      0.00000
     14      16.9612      0.00000
     15      17.6466      0.00000
     16      17.6466      0.00000

 k-point    36 :      -0.2500    0.0000    0.5000
  band No.  band energies     occupation 
      1       2.1896      1.00000
      2       2.1898      1.00000
      3       3.8963      1.00000
      4       3.8964      1.00000
      5       4.9636      1.00000
      6       4.9636      1.00000
      7       6.8408      0.00000
      8       6.8410      0.00000
      9       7.3639      0.00000
     10       7.3641      0.00000
     11       8.6632      0.00000
     12       8.6633      0.00000
     13      14.5919      0.00000
     14      14.5919      0.00000
     15      21.2239      0.00000
     16      21.2239      0.00000

 k-point    37 :       0.0000    0.2500    0.5000
  band No.  band energies     occupation 
      1       2.5715      1.00000
      2       3.0875      1.00000
      3       3.6109      1.00000
      4       3.8484      1.00000
      5       4.2482      1.00000
      6       5.3401      0.99265
      7       6.0890      0.00000
      8       6.7561      0.00000
      9       7.2865      0.00000
     10       7.7178      0.00000
     11       9.1778      0.00000
     12      11.3712      0.00000
     13      13.9965      0.00000
     14      16.9467      0.00000
     15      17.6642      0.00000
     16      19.3150      0.00000

 k-point    38 :       0.2500    0.2500    0.5000
  band No.  band energies     occupation 
      1       2.3807      1.00000
      2       3.1645      1.00000
      3       3.3589      1.00000
      4       3.8027      1.00000
      5       4.0361      1.00000
      6       5.4175      0.91067
      7       6.7208      0.00000
      8       7.0636      0.00000
      9       7.2671      0.00000
     10       7.3844      0.00000
     11       8.9068      0.00000
     12      11.7874      0.00000
     13      15.8469      0.00000
     14      16.3779      0.00000
     15      16.8832      0.00000
     16      20.0986      0.00000

 k-point    39 :       0.5000    0.2500    0.5000
  band No.  band energies     occupation 
      1       2.5716      1.00000
      2       3.0873      1.00000
      3       3.6110      1.00000
      4       3.8485      1.00000
      5       4.2481      1.00000
      6       5.3402      0.99261
      7       6.0887      0.00000
      8       6.7563      0.00000
      9       7.2863      0.00000
     10       7.7180      0.00000
     11       9.1777      0.00000
     12      11.3713      0.00000
     13      13.9965      0.00000
     14      16.9467      0.00000
     15      17.6642      0.00000
     16      19.3150      0.00000

 k-point    40 :      -0.2500    0.2500    0.5000
  band No.  band energies     occupation 
      1       2.9037      1.00000
      2       2.9038      1.00000
      3       3.9990      1.00000
      4       3.9990      1.00000
      5       4.5484      1.00000
      6       4.5485      1.00000
      7       6.3930      0.00000
      8       6.3932      0.00000
      9       7.4029      0.00000
     10       7.4031      0.00000
     11       9.9825      0.00000
     12       9.9826      0.00000
     13      15.0211      0.00000
     14      15.0211      0.00000
     15      18.5398      0.00000
     16      18.5399      0.00000

 k-point    41 :       0.0000    0.5000    0.5000
  band No.  band energies     occupation 
      1       1.9559      1.00000
      2       2.6337      1.00000
      3       2.6397      1.00000
      4       3.8451      1.00000
      5       6.0331      0.00000
      6       6.9157      0.00000
      7       7.3177      0.00000
      8       7.5262      0.00000
      9       7.5913      0.00000
     10       7.5964      0.00000
     11       7.8097      0.00000
     12      13.7463      0.00000
     13      15.3055      0.00000
     14      15.3091      0.00000
     15      15.3245      0.00000
     16      21.6883      0.00000

 k-point    42 :       0.2500    0.5000    0.5000
  band No.  band energies     occupation 
      1       2.3845      1.00000
      2       2.8819      1.00000
      3       2.8861      1.00000
      4       4.2481      1.00000
      5       4.8237      1.00000
      6       6.5059      0.00000
      7       6.7985      0.00000
      8       6.9718      0.00000
      9       7.5672      0.00000
     10       7.7680      0.00000
     11       8.9495      0.00000
     12      13.7831      0.00000
     13      13.8644      0.00000
     14      14.6686      0.00000
     15      16.5347      0.00000
     16      22.2619      0.00000

 k-point    43 :       0.5000    0.5000    0.5000
  band No.  band energies     occupation 
      1       3.0821      1.00000
      2       3.0821      1.00000
      3       3.6143      1.00000
      4       3.6143      1.00000
      5       5.3572      0.98601
      6       5.3572      0.98600
      7       6.1140      0.00000
      8       6.1141      0.00000
      9       7.6670      0.00000
     10       7.6671      0.00000
     11      11.3698      0.00000
     12      11.3699      0.00000
     13      14.0057      0.00000
     14      14.0057      0.00000
     15      19.3104      0.00000
     16      19.3104      0.00000

 k-point    44 :      -0.2500    0.5000    0.5000
  band No.  band energies     occupation 
      1       2.3845      1.00000
      2       2.8819      1.00000
      3       2.8861      1.00000
      4       4.2481      1.00000
      5       4.8237      1.00000
      6       6.5059      0.00000
      7       6.7985      0.00000
      8       6.9718      0.00000
      9       7.5672      0.00000
     10       7.7680      0.00000
     11       8.9495      0.00000
     12      13.7831      0.00000
     13      13.8644      0.00000
     14      14.6686      0.00000
     15      16.5347      0.00000
     16      22.2619      0.00000

 k-point    45 :       0.0000   -0.2500    0.5000
  band No.  band energies     occupation 
      1       2.5715      1.00000
      2       3.0875      1.00000
      3       3.6109      1.00000
      4       3.8484      1.00000
      5       4.2482      1.00000
      6       5.3401      0.99265
      7       6.0890      0.00000
      8       6.7561      0.00000
      9       7.2865      0.00000
     10       7.7178      0.00000
     11       9.1778      0.00000
     12      11.3712      0.00000
     13      13.9965      0.00000
     14      16.9467      0.00000
     15      17.6642      0.00000
     16      19.3150      0.00000

 k-point    46 :       0.2500   -0.2500    0.5000
  band No.  band energies     occupation 
      1       2.9037      1.00000
      2       2.9038      1.00000
      3       3.9990      1.00000
      4       3.9990      1.00000
      5       4.5484      1.00000
      6       4.5485      1.00000
      7       6.3930      0.00000
      8       6.3932      0.00000
      9       7.4029      0.00000
     10       7.4031      0.00000
     11       9.9825      0.00000
     12       9.9826      0.00000
     13      15.0211      0.00000
     14      15.0211      0.00000
     15      18.5398      0.00000
     16      18.5399      0.00000

 k-point    47 :       0.5000   -0.2500    0.5000
  band No.  band energies     occupation 
      1       2.5716      1.00000
      2       3.0873      1.00000
      3       3.6110      1.00000
      4       3.8485      1.00000
      5       4.2481      1.00000
      6       5.3402      0.99261
      7       6.0887      0.00000
      8       6.7563      0.00000
      9       7.2863      0.00000
     10       7.7180      0.00000
     11       9.1777      0.00000
     12      11.3713      0.00000
     13      13.9965      0.00000
     14      16.9467      0.00000
     15      17.6642      0.00000
     16      19.3150      0.00000

 k-point    48 :      -0.2500   -0.2500    0.5000
  band No.  band energies     occupation 
      1       2.3807      1.00000
      2       3.1645      1.00000
      3       3.3589      1.00000
      4       3.8027      1.00000
      5       4.0361      1.00000
      6       5.4175      0.91067
      7       6.7208      0.00000
      8       7.0636      0.00000
      9       7.2671      0.00000
     10       7.3844      0.00000
     11       8.9068      0.00000
     12      11.7874      0.00000
     13      15.8469      0.00000
     14      16.3779      0.00000
     15      16.8832      0.00000
     16      20.0986      0.00000

 k-point    49 :       0.0000    0.0000   -0.2500
  band No.  band energies     occupation 
      1      -0.3411      1.00000
      2       2.5707      1.00000
      3       3.8547      1.00000
      4       4.2240      1.00000
      5       4.4057      1.00000
      6       4.7542      1.00000
      7       6.3045      0.00000
      8       6.7340      0.00000
      9       6.7473      0.00000
     10       7.1576      0.00000
     11       7.2948      0.00000
     12       9.2097      0.00000
     13      16.9500      0.00000
     14      17.6537      0.00000
     15      21.3994      0.00000
     16      25.0287      0.00000

 k-point    50 :       0.2500    0.0000   -0.2500
  band No.  band energies     occupation 
      1      -0.8537      1.00000
      2       3.0616      1.00000
      3       3.8122      1.00000
      4       4.2707      1.00000
      5       4.6027      1.00000
      6       4.7080      1.00000
      7       6.0766      0.00000
      8       6.6710      0.00000
      9       6.9191      0.00000
     10       7.1884      0.00000
     11       7.2546      0.00000
     12      11.2719      0.00000
     13      13.8273      0.00000
     14      16.7304      0.00000
     15      23.9501      0.00000
     16      24.5215      0.00000

 k-point    51 :       0.5000    0.0000   -0.2500
  band No.  band energies     occupation 
      1      -0.3411      1.00000
      2       2.5707      1.00000
      3       3.8545      1.00000
      4       4.2241      1.00000
      5       4.4055      1.00000
      6       4.7544      1.00000
      7       6.3044      0.00000
      8       6.7342      0.00000
      9       6.7472      0.00000
     10       7.1574      0.00000
     11       7.2950      0.00000
     12       9.2098      0.00000
     13      16.9499      0.00000
     14      17.6537      0.00000
     15      21.3994      0.00000
     16      25.0287      0.00000

 k-point    52 :      -0.2500    0.0000   -0.2500
  band No.  band energies     occupation 
      1       1.0311      1.00000
      2       1.0312      1.00000
      3       4.1885      1.00000
      4       4.1886      1.00000
      5       4.4177      1.00000
      6       4.4178      1.00000
      7       6.6517      0.00000
      8       6.6519      0.00000
      9       7.1658      0.00000
     10       7.1660      0.00000
     11       7.4444      0.00000
     12       7.4445      0.00000
     13      18.9707      0.00000
     14      18.9707      0.00000
     15      22.5046      0.00000
     16      22.5046      0.00000

 k-point    53 :       0.0000    0.2500   -0.2500
  band No.  band energies     occupation 
      1      -0.3418      1.00000
      2       3.0902      1.00000
      3       3.6163      1.00000
      4       4.4236      1.00000
      5       4.7687      1.00000
      6       5.2979      0.99880
      7       6.1009      0.00000
      8       6.2574      0.00000
      9       6.7403      0.00000
     10       7.1619      0.00000
     11       7.7380      0.00000
     12      11.3798      0.00000
     13      13.9995      0.00000
     14      19.3042      0.00000
     15      21.3999      0.00000
     16      22.8178      0.00000

 k-point    54 :       0.2500    0.2500   -0.2500
  band No.  band energies     occupation 
      1       0.1847      1.00000
      2       2.7040      1.00000
      3       3.9077      1.00000
      4       4.7552      1.00000
      5       4.8456      1.00000
      6       5.3760      0.97328
      7       5.9621      0.00000
      8       6.0672      0.00000
      9       6.1785      0.00000
     10       7.1866      0.00000
     11       7.4948      0.00000
     12       9.1592      0.00000
     13      17.6031      0.00000
     14      20.2480      0.00000
     15      21.8332      0.00000
     16      23.0635      0.00000

 k-point    55 :       0.5000    0.2500   -0.2500
  band No.  band energies     occupation 
      1       1.4884      1.00000
      2       1.4884      1.00000
      3       4.7839      1.00000
      4       4.7840      1.00000
      5       5.3844      0.96508
      6       5.3847      0.96480
      7       5.4116      0.92348
      8       5.4116      0.92337
      9       6.2617      0.00000
     10       6.2620      0.00000
     11       7.9250      0.00000
     12       7.9252      0.00000
     13      22.5702      0.00000
     14      22.5702      0.00000
     15      22.5795      0.00000
     16      22.5795      0.00000

 k-point    56 :      -0.2500    0.2500   -0.2500
  band No.  band energies     occupation 
      1       0.1847      1.00000
      2       2.7039      1.00000
      3       3.9079      1.00000
      4       4.7551      1.00000
      5       4.8455      1.00000
      6       5.3761      0.97320
      7       5.9621      0.00000
      8       6.0670      0.00000
      9       6.1786      0.00000
     10       7.1865      0.00000
     11       7.4950      0.00000
     12       9.1591      0.00000
     13      17.6031      0.00000
     14      20.2480      0.00000
     15      21.8332      0.00000
     16      23.0635      0.00000

 k-point    57 :       0.0000    0.5000   -0.2500
  band No.  band energies     occupation 
      1       2.5715      1.00000
      2       3.0873      1.00000
      3       3.6110      1.00000
      4       3.8485      1.00000
      5       4.2481      1.00000
      6       5.3402      0.99261
      7       6.0888      0.00000
      8       6.7563      0.00000
      9       7.2863      0.00000
     10       7.7180      0.00000
     11       9.1777      0.00000
     12      11.3713      0.00000
     13      13.9965      0.00000
     14      16.9467      0.00000
     15      17.6643      0.00000
     16      19.3150      0.00000

 k-point    58 :       0.2500    0.5000   -0.2500
  band No.  band energies     occupation 
      1       2.9037      1.00000
      2       2.9038      1.00000
      3       3.9990      1.00000
      4       3.9990      1.00000
      5       4.5484      1.00000
      6       4.5485      1.00000
      7       6.3930      0.00000
      8       6.3932      0.00000
      9       7.4029      0.00000
     10       7.4031      0.00000
     11       9.9825      0.00000
     12       9.9826      0.00000
     13      15.0211      0.00000
     14      15.0212      0.00000
     15      18.5398      0.00000
     16      18.5399      0.00000

 k-point    59 :       0.5000    0.5000   -0.2500
  band No.  band energies     occupation 
      1       2.5715      1.00000
      2       3.0875      1.00000
      3       3.6109      1.00000
      4       3.8484      1.00000
      5       4.2482      1.00000
      6       5.3401      0.99265
      7       6.0890      0.00000
      8       6.7561      0.00000
      9       7.2865      0.00000
     10       7.7178      0.00000
     11       9.1778      0.00000
     12      11.3712      0.00000
     13      13.9965      0.00000
     14      16.9467      0.00000
     15      17.6642      0.00000
     16      19.3150      0.00000

 k-point    60 :      -0.2500    0.5000   -0.2500
  band No.  band energies     occupation 
      1       2.3807      1.00000
      2       3.1645      1.00000
      3       3.3589      1.00000
      4       3.8027      1.00000
      5       4.0361      1.00000
      6       5.4175      0.91067
      7       6.7208      0.00000
      8       7.0636      0.00000
      9       7.2671      0.00000
     10       7.3844      0.00000
     11       8.9068      0.00000
     12      11.7874      0.00000
     13      15.8469      0.00000
     14      16.3779      0.00000
     15      16.8832      0.00000
     16      20.0986      0.00000

 k-point    61 :       0.0000   -0.2500   -0.2500
  band No.  band energies     occupation 
      1       2.5786      1.00000
      2       2.5786      1.00000
      3       3.8289      1.00000
      4       3.8290      1.00000
      5       4.2513      1.00000
      6       4.2513      1.00000
      7       6.7401      0.00000
      8       6.7402      0.00000
      9       7.2980      0.00000
     10       7.2981      0.00000
     11       9.2018      0.00000
     12       9.2018      0.00000
     13      16.9378      0.00000
     14      16.9378      0.00000
     15      17.6645      0.00000
     16      17.6646      0.00000

 k-point    62 :       0.2500   -0.2500   -0.2500
  band No.  band energies     occupation 
      1       1.8103      1.00000
      2       3.2938      1.00000
      3       3.6592      1.00000
      4       3.9182      1.00000
      5       4.2729      1.00000
      6       4.8275      1.00000
      7       5.9953      0.00000
      8       6.9950      0.00000
      9       7.2124      0.00000
     10       7.3188      0.00000
     11       8.0473      0.00000
     12      11.4343      0.00000
     13      15.2062      0.00000
     14      16.2343      0.00000
     15      19.5527      0.00000
     16      19.6742      0.00000

 k-point    63 :       0.5000   -0.2500   -0.2500
  band No.  band energies     occupation 
      1       1.4889      1.00000
      2       3.6345      1.00000
      3       3.6747      1.00000
      4       3.6799      1.00000
      5       4.7886      1.00000
      6       5.3555      0.98683
      7       5.4160      0.91398
      8       6.2889      0.00000
      9       7.3571      0.00000
     10       7.3626      0.00000
     11       7.9191      0.00000
     12      14.5950      0.00000
     13      14.6146      0.00000
     14      14.6297      0.00000
     15      16.4920      0.00000
     16      22.5657      0.00000

 k-point    64 :      -0.2500   -0.2500   -0.2500
  band No.  band energies     occupation 
      1       1.8103      1.00000
      2       3.2938      1.00000
      3       3.6592      1.00000
      4       3.9182      1.00000
      5       4.2729      1.00000
      6       4.8275      1.00000
      7       5.9953      0.00000
      8       6.9950      0.00000
      9       7.2124      0.00000
     10       7.3188      0.00000
     11       8.0473      0.00000
     12      11.4343      0.00000
     13      15.2062      0.00000
     14      16.2343      0.00000
     15      19.5527      0.00000
     16      19.6742      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
 -5.721   0.000  -0.000  -0.004  -0.000  -6.249   0.000  -0.000
  0.000  -5.734   0.006   0.000  -0.010   0.000  -6.262   0.006
 -0.000   0.006  -5.985   0.000   0.002  -0.000   0.006  -6.504
 -0.004   0.000   0.000  -5.722   0.000  -0.004   0.000   0.000
 -0.000  -0.010   0.002   0.000  -5.987  -0.000  -0.010   0.001
 -6.249   0.000  -0.000  -0.004  -0.000  -6.735   0.000  -0.000
  0.000  -6.262   0.006   0.000  -0.010   0.000  -6.747   0.005
 -0.000   0.006  -6.504   0.000   0.001  -0.000   0.005  -6.982
 -0.004   0.000   0.000  -6.249   0.000  -0.004   0.000   0.000
 -0.000  -0.010   0.001   0.000  -6.506  -0.000  -0.009   0.001
 -0.000  -0.000   0.001  -0.000  -0.001  -0.000  -0.000   0.001
 -0.000  -0.000   0.001  -0.000  -0.002  -0.000  -0.000   0.001
  0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000
  0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000
 pseudopotential strength for first ion, spin component:           2
 -4.454  -0.000  -0.000   0.025   0.000  -5.020  -0.000  -0.000
 -0.000  -4.436   0.003  -0.000  -0.006  -0.000  -5.003   0.003
 -0.000   0.003  -4.147   0.000   0.001  -0.000   0.003  -4.724
  0.025  -0.000   0.000  -4.454   0.000   0.024  -0.000   0.000
  0.000  -0.006   0.001   0.000  -4.149   0.000  -0.005   0.001
 -5.020  -0.000  -0.000   0.024   0.000  -5.544  -0.000  -0.000
 -0.000  -5.003   0.003  -0.000  -0.005  -0.000  -5.527   0.003
 -0.000   0.003  -4.724   0.000   0.001  -0.000   0.003  -5.258
  0.024  -0.000   0.000  -5.020   0.000   0.023  -0.000   0.000
  0.000  -0.005   0.001   0.000  -4.726   0.000  -0.005   0.001
  0.000  -0.005  -0.001   0.000   0.002   0.000  -0.005  -0.001
  0.000  -0.010  -0.003   0.000   0.004   0.000  -0.010  -0.003
 -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000
 -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
  0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000
 -0.000   0.000   0.000  -0.000  -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
  1.928  -0.000  -0.000   0.185  -0.000  -0.927   0.000   0.000  -0.138  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000
 -0.000   1.985  -0.001  -0.000   0.001   0.000  -0.974  -0.000   0.000   0.000   0.013   0.001   0.000   0.000   0.000  -0.000
 -0.000  -0.001   3.514   0.000   0.016   0.000  -0.000  -2.207  -0.000  -0.008   0.007   0.000  -0.000  -0.000  -0.000   0.000
  0.185  -0.000   0.000   1.928   0.000  -0.138   0.000  -0.000  -0.927  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000
 -0.000   0.001   0.016   0.000   3.495  -0.000   0.001  -0.008  -0.000  -2.198  -0.012  -0.001   0.000   0.000   0.000  -0.000
 -0.927   0.000   0.000  -0.138  -0.000   1.332  -0.000  -0.000   0.103   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000  -0.974  -0.000   0.000   0.001  -0.000   1.364   0.001  -0.000  -0.002  -0.010  -0.002  -0.000  -0.000  -0.000   0.000
  0.000  -0.000  -2.207  -0.000  -0.008  -0.000   0.001   2.154   0.000   0.003  -0.004  -0.000   0.000   0.000   0.000  -0.000
 -0.138   0.000  -0.000  -0.927  -0.000   0.103  -0.000   0.000   1.332   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.000  -0.008  -0.000  -2.198   0.000  -0.002   0.003   0.000   2.151   0.007   0.000  -0.000  -0.000  -0.000   0.000
 -0.000   0.013   0.007  -0.000  -0.012   0.000  -0.010  -0.004   0.000   0.007   2.312  -0.263   0.000   0.000   0.000   0.000
 -0.000   0.001   0.000  -0.000  -0.001  -0.000  -0.002  -0.000  -0.000   0.000  -0.263   0.035  -0.000  -0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.266   0.002  -0.000  -0.023
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.002   0.266  -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   0.000  -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  -0.023   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  -0.023   0.000  -0.000
 -0.000  -0.000   0.000  -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
  1.475  -0.000  -0.000   0.210  -0.000  -0.575   0.000   0.000  -0.133  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.000   1.561  -0.004  -0.000   0.006   0.000  -0.613   0.001   0.000  -0.002   0.005   0.002   0.000   0.000   0.000  -0.000
 -0.000  -0.004   3.043   0.000   0.015   0.000   0.003  -1.349  -0.000  -0.009   0.004   0.000  -0.000   0.000  -0.000   0.000
  0.210  -0.000   0.000   1.475   0.000  -0.133   0.000  -0.000  -0.575  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000   0.006   0.015   0.000   3.026   0.000  -0.005  -0.009  -0.000  -1.339  -0.007  -0.001   0.000   0.000   0.000  -0.000
 -0.575   0.000   0.000  -0.133   0.000  -0.003  -0.000  -0.000   0.079   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.613   0.003   0.000  -0.005  -0.000   0.013  -0.001  -0.000   0.002  -0.008  -0.001  -0.000  -0.000  -0.000   0.000
  0.000   0.001  -1.349  -0.000  -0.009  -0.000  -0.001   0.378  -0.000   0.005  -0.002  -0.000  -0.000  -0.000   0.000  -0.000
 -0.133   0.000  -0.000  -0.575  -0.000   0.079  -0.000  -0.000  -0.003   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
 -0.000  -0.002  -0.009  -0.000  -1.339   0.000   0.002   0.005   0.000   0.372   0.004   0.000  -0.000  -0.000  -0.000   0.000
  0.000   0.005   0.004   0.000  -0.007  -0.000  -0.008  -0.002  -0.000   0.004  -0.295   0.088  -0.000  -0.000   0.000   0.000
 -0.000   0.002   0.000  -0.000  -0.001   0.000  -0.001  -0.000   0.000   0.000   0.088  -0.015  -0.000  -0.000   0.000   0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.034   0.002  -0.000   0.005
  0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.002  -0.034  -0.000   0.000
  0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.035  -0.000
  0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.005   0.000  -0.000  -0.001
  0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000   0.005  -0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.005   0.000


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





 total charge     

# of ion       s       p       d       tot
------------------------------------------
    1        0.470   0.489   6.236   7.194
    2        0.470   0.489   6.236   7.194
--------------------------------------------------
tot          0.940   0.978  12.471  14.389



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.013  -0.054   2.094   2.027
    2       -0.013  -0.054   2.094   2.027
--------------------------------------------------
tot         -0.025  -0.109   4.188   4.054

    CHARGE:  cpu time    0.0122: real time    0.0123
    FORLOC:  cpu time    0.0002: real time    0.0002
    FORNL :  cpu time    0.0195: real time    0.0196
    STRESS:  cpu time    0.0654: real time    0.0657
    FORCOR:  cpu time    0.0041: real time    0.0041
    FORHAR:  cpu time    0.0005: real time    0.0005
    MIXING:  cpu time    0.0003: real time    0.0003
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   116.94426   116.94426   116.94426
  Ewald    -389.53168  -389.53168  -389.53168     0.00000    -0.00000    -0.00000
  Hartree    65.56966    65.69824    65.69789    -0.00007     0.14730    -0.00007
  E(xc)     -78.92454   -78.92050   -78.92042     0.00000    -0.01135     0.00000
  Local     115.96824   115.63776   115.63879     0.00014    -0.38615     0.00014
  n-local   -54.10191   -53.97943   -53.97925    -0.00014    -0.05104    -0.00014
  augment    77.15479    77.20035    77.19990     0.00007     0.16752     0.00007
  Kinetic   145.31419   145.15661   145.15580    -0.00002     0.21411    -0.00002
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.60699    -1.79438    -1.79470    -0.00002     0.08039    -0.00002
  in kB    -108.91262  -121.61267  -121.63466    -0.00169     5.44861    -0.00143
  external pressure =     -117.39 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
 -----------------------------------------------------------------------------------------------
   -.294E-05 0.563E-05 0.425E-05   0.213E-15 -.128E-13 -.140E-13   0.362E-05 0.185E-05 0.350E-05   -.464E-06 -.575E-05 -.883E-05
   0.711E-07 -.253E-05 -.682E-05   -.404E-15 0.110E-13 0.112E-13   0.687E-05 -.129E-04 0.345E-05   -.632E-05 0.106E-04 0.558E-05
 -----------------------------------------------------------------------------------------------
   -.287E-05 0.311E-05 -.258E-05   -.192E-15 -.181E-14 -.281E-14   0.105E-04 -.110E-04 0.695E-05   -.678E-05 0.481E-05 -.325E-05


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000        -0.000000      0.000003     -0.000002
     -1.43500      1.43500      1.43500         0.000000     -0.000003      0.000002
 -----------------------------------------------------------------------------------
    total drift:                                0.000001     -0.000003      0.000001


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -16.45239806 eV

  energy  without entropy=      -16.44221206  energy(sigma->0) =      -16.44730506



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


    POTLOK:  cpu time    0.2198: real time    0.2207


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


     LOOP+:  cpu time    6.6939: real time    6.7398
    4ORBIT:  cpu time    0.0000: real time    0.0000



 total charge     

# of ion       s       p       d       tot
------------------------------------------
    1        0.470   0.489   6.236   7.194
    2        0.470   0.489   6.236   7.194
--------------------------------------------------
tot          0.940   0.978  12.471  14.389



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.013  -0.054   2.094   2.027
    2       -0.013  -0.054   2.094   2.027
--------------------------------------------------
tot         -0.025  -0.109   4.188   4.054


 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):        7.635
                            User time (sec):        6.945
                          System time (sec):        0.689
                         Elapsed time (sec):        7.847
  
                   Maximum memory used (kb):       51200.
                   Average memory used (kb):           0.
  
                          Minor page faults:        27739
                          Major page faults:          169
                 Voluntary context switches:         1066
