 vasp.6.2.1 16May21 (build Oct 21 2023 21:03:18) complex                        
  
 executed on             LinuxIFC date 2023.12.15  15:54:35
 running on    2 total cores
 distrk:  each k-point on    2 cores,    1 groups
 distr:  one band on NCORE=   1 cores,    2 groups


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


 INCAR:
   PREC = Accurate
   ENCUT = 520
   EDIFF = 1e-6
   EDIFFG = -0.02
   IBRION = 2
   ISIF = 3
   ISYM = 2
   NSW = 50
   ISMEAR = 0
   SIGMA = 0.1
   POTIM = 0.1
   PSTRESS = 0.001
   NPAR = 4
   NSIM = 4
   ALGO = Normal
   IALGO = 48
   ISTART = 0
   NBANDS = 128
   LPLANE = .TRUE.
   LCHARG = .FALSE.
   LWAVE = .FALSE.

 POTCAR:    PAW_PBE B 06Sep2000                   
 POTCAR:    PAW_PBE N 08Apr2002                   
 -----------------------------------------------------------------------------
|                                                                             |
|           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   !!!           |
|                                                                             |
|     The value NPAR = 4 specified in the INCAR file was overwritten,         |
|     because it was not compatible with the 2 processes available:           |
|     NPAR = 2                                                                |
|     was used instead, please check that this makes sense for your           |
|     machine.                                                                |
|                                                                             |
 -----------------------------------------------------------------------------

 POTCAR:    PAW_PBE B 06Sep2000                   
   SHA256 =  a32ced30f5ae56fd4d10b4325ff17eb3e4e38ee0f4288bc219fb012fddfa6e97 B/POTCAR              
   COPYR  = (c) Copyright 06Sep2000 Georg Kresse                                                    
   COPYR  = This file is part of the software VASP. Any use, copying, and all other rights are regul
   COPYR  = If you do not have a valid VASP license, you may not use, copy or distribute this file. 
   VRHFIN =B: s2p1                                                                                  
   LEXCH  = PE                                                                                      
   EATOM  =    71.1703 eV,    5.2309 Ry                                                             
                                                                                                    
   TITEL  = PAW_PBE B 06Sep2000                                                                     
   LULTRA =        F    use ultrasoft PP ?                                                          
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                                               
   RPACOR =    1.200    partial core radius                                                         
   POMASS =   10.811; ZVAL   =    3.000    mass and valenz                                          
   RCORE  =    1.700    outmost cutoff radius                                                       
   RWIGS  =    1.710; RWIGS  =    0.905    wigner-seitz radius (au A)                               
   ENMAX  =  318.614; ENMIN  =  238.960 eV                                                          
   ICORE  =        2    local potential                                                             
   LCOR   =        T    correct aug charges                                                         
   LPAW   =        T    paw PP                                                                      
   EAUG   =  535.514                                                                                
   DEXC   =    0.000                                                                                
   RMAX   =    1.732    core radius for proj-oper                                                   
   RAUG   =    1.300    factor for augmentation sphere                                              
   RDEP   =    1.757    radius for radial grids                                                     
   RDEPT  =    1.436    core radius for aug-charge                                                  
                                                                                                    
   Atomic configuration                                                                             
    4 entries                                                                                       
     n  l   j            E        occ.                                                              
     1  0  0.50      -180.5896   2.0000                                                             
     2  0  0.50        -9.4431   2.0000                                                             
     2  1  0.50        -3.6068   1.0000                                                             
     3  2  1.50        -4.0817   0.0000                                                             
   Description                                                                                      
     l       E           TYP  RCUT    TYP  RCUT                                                     
     0     -9.4430752     23  1.500                                                                 
     0      0.8675899     23  1.500                                                                 
     1     -3.6067955     23  1.700                                                                 
     1      6.1086146     23  1.700                                                                 
     2     -4.0817478      7  1.700                                                                 
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 
 POTCAR:    PAW_PBE N 08Apr2002                   
   SHA256 =  e053789ff3a61a86a1b75d8a110fcc91f86041011e7b0817c7c99e4e8a6349d7 N/POTCAR              
   COPYR  = (c) Copyright 08Apr2002 Georg Kresse                                                    
   COPYR  = This file is part of the software VASP. Any use, copying, and all other rights are regul
   COPYR  = If you do not have a valid VASP license, you may not use, copy or distribute this file. 
   VRHFIN =N: s2p3                                                                                  
   LEXCH  = PE                                                                                      
   EATOM  =   264.5486 eV,   19.4438 Ry                                                             
                                                                                                    
   TITEL  = PAW_PBE N 08Apr2002                                                                     
   LULTRA =        F    use ultrasoft PP ?                                                          
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                                               
   RPACOR =    1.200    partial core radius                                                         
   POMASS =   14.001; ZVAL   =    5.000    mass and valenz                                          
   RCORE  =    1.500    outmost cutoff radius                                                       
   RWIGS  =    1.400; RWIGS  =    0.741    wigner-seitz radius (au A)                               
   ENMAX  =  400.000; ENMIN  =  300.000 eV                                                          
   ICORE  =        2    local potential                                                             
   LCOR   =        T    correct aug charges                                                         
   LPAW   =        T    paw PP                                                                      
   EAUG   =  627.112                                                                                
   DEXC   =    0.000                                                                                
   RMAX   =    1.529    core radius for proj-oper                                                   
   RAUG   =    1.300    factor for augmentation sphere                                              
   RDEP   =    1.514    radius for radial grids                                                     
   RDEPT  =    1.338    core radius for aug-charge                                                  
                                                                                                    
   Atomic configuration                                                                             
    4 entries                                                                                       
     n  l   j            E        occ.                                                              
     1  0  0.50      -384.7179   2.0000                                                             
     2  0  0.50       -18.5828   2.0000                                                             
     2  1  0.50        -7.0898   3.0000                                                             
     3  2  1.50        -6.8029   0.0000                                                             
   Description                                                                                      
     l       E           TYP  RCUT    TYP  RCUT                                                     
     0    -18.5828119     23  1.200                                                                 
     0    -13.5018863     23  1.200                                                                 
     1     -7.0897853     23  1.500                                                                 
     1      9.5240782     23  1.500                                                                 
     2     -6.8029130      7  1.500                                                                 
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 
  PAW_PBE B 06Sep2000                   :
 energy of atom  1       EATOM=  -71.1703
 kinetic energy error for atom=    0.0011 (will be added to EATOM!!)
  PAW_PBE N 08Apr2002                   :
 energy of atom  2       EATOM= -264.5486
 kinetic energy error for atom=    0.0125 (will be added to EATOM!!)
 
 
 POSCAR:  B  N
  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 1.57   2 1.57   2 1.57   2 1.57
   2  0.750  0.750  0.750-   1 1.57   1 1.57   1 1.57   1 1.57
 
  LATTYP: Found a face centered cubic cell.
 ALAT       =     3.6260020000
  
  Lattice vectors:
  
 A1 = (   0.0000000000,   1.8130010000,   1.8130010000)
 A2 = (   1.8130010000,   0.0000000000,   1.8130010000)
 A3 = (   1.8130010000,   1.8130010000,   0.0000000000)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 face centered cubic supercell.


 Subroutine GETGRP returns: Found 24 space group operations
 (whereof 24 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The static configuration has the point symmetry T_d .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 face centered cubic supercell.


 Subroutine GETGRP returns: Found 24 space group operations
 (whereof 24 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The dynamic configuration has the point symmetry T_d .


 Subroutine INISYM returns: Found 24 space group operations
 (whereof 24 operations are pure point group operations),
 and found     1 'primitive' translations


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

                                     Primitive cell                                     

  volume of cell :      11.9186

  direct lattice vectors                    reciprocal lattice vectors
     0.000000000  1.813001000  1.813001000    -0.275785838  0.275785838  0.275785838
     1.813001000  0.000000000  1.813001000     0.275785838 -0.275785838  0.275785838
     1.813001000  1.813001000  0.000000000     0.275785838  0.275785838 -0.275785838

  length of vectors
     2.563970603  2.563970603  2.563970603     0.477675083  0.477675083  0.477675083

  position of ions in fractional coordinates (direct lattice)
     0.000000000  0.000000000  0.000000000
     0.750000000  0.750000000  0.750000000

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

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

 
 
 KPOINTS: A                                       

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    4    4    2

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
    -0.068946459  0.068946459  0.068946459     0.250000000  0.000000000 -0.000000000
     0.068946459 -0.068946459  0.068946459     0.000000000  0.250000000  0.000000000
     0.137892919  0.137892919 -0.137892919    -0.000000000 -0.000000000  0.500000000

  Length of vectors
     0.119418771  0.119418771  0.238837542

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

 -----------------------------------------------------------------------------
|                                                                             |
|           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   !!!           |
|                                                                             |
|     Your reciprocal lattice and k-lattice belong to different lattice       |
|     classes:                                                                |
|                                                                             |
|        The reciprocal lattice is body-centered cubic,                       |
|        whereas your k-lattice is base centered orthorhombic.                |
|                                                                             |
|     Results are often still useful ...                                      |
|                                                                             |
 -----------------------------------------------------------------------------

 WARNING: IBZKPT: internal override: KBLOWUP is changed to .FALSE.
      ... skipping the blow-up phase ...

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      8 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.250000  0.000000 -0.000000      4.000000
  0.500000  0.000000 -0.000000      4.000000
  0.250000  0.250000  0.000000      2.000000
  0.500000  0.250000 -0.000000     12.000000
 -0.250000  0.250000  0.000000      4.000000
  0.500000  0.500000  0.000000      3.000000
 -0.250000  0.250000  0.500000      2.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
 -0.068946  0.068946  0.068946      4.000000
 -0.137893  0.137893  0.137893      4.000000
  0.000000 -0.000000  0.137893      2.000000
 -0.068946  0.068946  0.206839     12.000000
  0.137893 -0.137893 -0.000000      4.000000
  0.000000 -0.000000  0.275786      3.000000
  0.275786  0.000000 -0.137893      2.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =      8   k-points in BZ     NKDIM =      8   number of bands    NBANDS=    128
   number of dos      NEDOS =    301   number of ions     NIONS =      2
   non local maximal  LDIM  =      4   non local SUM 2l+1 LMDIM =      8
   total plane-waves  NPLWV =   8000
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  10666
   dimension x,y,z NGX =    20 NGY =   20 NGZ =   20
   dimension x,y,z NGXF=    40 NGYF=   40 NGZF=   40
   support grid    NGXF=    40 NGYF=   40 NGZF=   40
   ions per type =               1   1
   NGX,Y,Z   is equivalent  to a cutoff of  12.97, 12.97, 12.97 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  25.94, 25.94, 25.94 a.u.

 SYSTEM =  unknown system                          
 POSCAR =   B  N                                   

 Startparameter for this run:
   NWRITE =      2    write-flag & timer
   PREC   = accura    normal or accurate (medium, high low for compatibility)
   ISTART =      0    job   : 0-new  1-cont  2-samecut
   ICHARG =      2    charge: 1-file 2-atom 10-const
   ISPIN  =      1    spin polarized calculation?
   LNONCOLLINEAR =      F non collinear calculations
   LSORBIT =      F    spin-orbit coupling
   INIWAV =      1    electr: 0-lowe 1-rand  2-diag
   LASPH  =      F    aspherical Exc in radial PAW
 Electronic Relaxation 1
   ENCUT  =  520.0 eV  38.22 Ry    6.18 a.u.   4.77  4.77  4.77*2*pi/ulx,y,z
   ENINI  =  520.0     initial cutoff
   ENAUG  =  627.1 eV  augmentation charge cutoff
   NELM   =     60;   NELMIN=  2; NELMDL= -5     # of ELM steps 
   EDIFF  = 0.1E-05   stopping-criterion for ELM
   LREAL  =      F    real-space projection
   NLSPLINE    = F    spline interpolate recip. space projectors
   LCOMPAT=      F    compatible to vasp.4.4
   GGA_COMPAT  = T    GGA compatible to vasp.4.4-vasp.4.6
   LMAXPAW     = -100 max onsite density
   LMAXMIX     =    2 max onsite mixed and CHGCAR
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   ROPT   =    0.00000   0.00000
 Ionic relaxation
   EDIFFG = -.2E-01   stopping-criterion for IOM
   NSW    =     50    number of steps for IOM
   NBLOCK =      1;   KBLOCK =     50    inner block; outer block 
   IBRION =      2    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      1    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      3    stress and relaxation
   IWAVPR =     11    prediction:  0-non 1-charg 2-wave 3-comb
   ISYM   =      2    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

   POTIM  = 0.1000    time-step for ionic-motion
   TEIN   =    0.0    initial temperature
   TEBEG  =    0.0;   TEEND  =   0.0 temperature during run
   SMASS  =  -3.00    Nose mass-parameter (am)
   estimated Nose-frequenzy (Omega)   =  0.10E-29 period in steps = 0.63E+47 mass=  -0.150E-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 =  10.81 14.00
  Ionic Valenz
   ZVAL   =   3.00  5.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00 -1.00
  virtual crystal weights 
   VCA    =   1.00  1.00
   NELECT =       8.0000    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 = 0.0010     energy-eigenvalue tresh-hold
   EBREAK =  0.20E-08  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =       5.96        40.22
  Fermi-wavevector in a.u.,A,eV,Ry     =   1.433387  2.708709 27.954506  2.054598
  Thomas-Fermi vector in A             =   2.552911
 
 Write flags
   LWAVE        =      F    write WAVECAR
   LDOWNSAMPLE  =      F    k-point downsampling of WAVECAR
   LCHARG       =      F    write CHGCAR
   LVTOT        =      F    write LOCPOT, total local potential
   LVHAR        =      F    write LOCPOT, Hartree potential only
   LELF         =      F    write electronic localiz. function (ELF)
   LORBIT       =      0    0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes


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

 Exchange correlation treatment:
   GGA     =    --    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



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


 conjugate gradient relaxation of ions
 charge density and potential will be updated during run
 non-spin polarized calculation
 Variant of blocked Davidson
 Davidson routine will perform the subspace rotation
 perform sub-space diagonalisation
    after iterative eigenvector-optimisation
 modified Broyden-mixing scheme, WC =      100.0
 initial mixing is a Kerker type mixing with AMIX =  0.4000 and BMIX =      1.0000
 Hartree-type preconditioning will be used
 using additional bands          124
 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  :      520.00
  volume of cell :       11.92
      direct lattice vectors                 reciprocal lattice vectors
     0.000000000  1.813001000  1.813001000    -0.275785838  0.275785838  0.275785838
     1.813001000  0.000000000  1.813001000     0.275785838 -0.275785838  0.275785838
     1.813001000  1.813001000  0.000000000     0.275785838  0.275785838 -0.275785838

  length of vectors
     2.563970603  2.563970603  2.563970603     0.477675083  0.477675083  0.477675083


 
 k-points in units of 2pi/SCALE and weight: A                                       
   0.00000000  0.00000000  0.00000000       0.031
  -0.06894646  0.06894646  0.06894646       0.125
  -0.13789292  0.13789292  0.13789292       0.125
   0.00000000 -0.00000000  0.13789292       0.062
  -0.06894646  0.06894646  0.20683938       0.375
   0.13789292 -0.13789292 -0.00000000       0.125
   0.00000000 -0.00000000  0.27578584       0.094
   0.27578584  0.00000000 -0.13789292       0.062
 
 k-points in reciprocal lattice and weights: A                                       
   0.00000000  0.00000000  0.00000000       0.031
   0.25000000  0.00000000 -0.00000000       0.125
   0.50000000  0.00000000 -0.00000000       0.125
   0.25000000  0.25000000  0.00000000       0.062
   0.50000000  0.25000000 -0.00000000       0.375
  -0.25000000  0.25000000  0.00000000       0.125
   0.50000000  0.50000000  0.00000000       0.094
  -0.25000000  0.25000000  0.50000000       0.062
 
 position of ions in fractional coordinates (direct lattice) 
   0.00000000  0.00000000  0.00000000
   0.75000000  0.75000000  0.75000000
 
 position of ions in cartesian coordinates  (Angst):
   0.00000000  0.00000000  0.00000000
   2.71950150  2.71950150  2.71950150
 


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


 k-point   1 :   0.0000 0.0000 0.0000  plane waves:     331
 k-point   2 :   0.2500 0.0000-0.0000  plane waves:     314
 k-point   3 :   0.5000 0.0000-0.0000  plane waves:     332
 k-point   4 :   0.2500 0.2500 0.0000  plane waves:     311
 k-point   5 :   0.5000 0.2500-0.0000  plane waves:     318
 k-point   6 :  -0.2500 0.2500 0.0000  plane waves:     315
 k-point   7 :   0.5000 0.5000 0.0000  plane waves:     326
 k-point   8 :  -0.2500 0.2500 0.5000  plane waves:     328

 maximum and minimum number of plane-waves per node :       332      311

 maximum number of plane-waves:       332
 maximum index in each direction: 
   IXMAX=    5   IYMAX=    4   IZMAX=    4
   IXMIN=   -5   IYMIN=   -5   IZMIN=   -5


 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    36546. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :        350. kBytes
   fftplans  :       1158. kBytes
   grid      :       2182. kBytes
   one-center:          6. kBytes
   wavefun   :       2850. kBytes
 
     INWAV:  cpu time    0.0000: real time    0.0000
 Broyden mixing: mesh for mixing (old mesh)
   NGX =  9   NGY =  9   NGZ =  9
  (NGX  = 40   NGY  = 40   NGZ  = 40)
  gives a total of    729 points

 initial charge density was supplied:
 charge density of overlapping atoms calculated
 number of electron       8.0000000 magnetization 
 keeping initial charge density in first step


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


 Maximum index for augmentation-charges         5069 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.776
 Maximum number of real-space cells 3x 3x 3
 Maximum number of reciprocal cells 3x 3x 3

    FEWALD:  cpu time    0.0004: real time    0.0004


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


    POTLOK:  cpu time    0.0055: real time    0.0055
    SETDIJ:  cpu time    0.0006: real time    0.0006
     EDDAV:  cpu time    0.2362: real time    0.2370
       DOS:  cpu time    0.0004: real time    0.0004
    --------------------------------------------
      LOOP:  cpu time    0.2426: real time    0.2435

 eigenvalue-minimisations  :  2056
 total energy-change (2. order) : 0.3625410E+02  (-0.2339085E+03)
 number of electron       8.0000000 magnetization 
 augmentation part        8.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        29.85653316
  Ewald energy   TEWEN  =      -357.30075995
  -Hartree energ DENC   =       -38.01202139
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        27.94546311
  PAW double counting   =       248.43259712     -248.76826126
  entropy T*S    EENTRO =        -0.00482147
  eigenvalues    EBANDS =        38.40008120
  atomic energy  EATOM  =       335.70528947
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        36.25410000 eV

  energy without entropy =       36.25892147  energy(sigma->0) =       36.25651073


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




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


     EDDAV:  cpu time    0.2502: real time    0.2502
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.2504: real time    0.2504

 eigenvalue-minimisations  :  2264
 total energy-change (2. order) :-0.5331524E+02  (-0.4830031E+02)
 number of electron       8.0000000 magnetization 
 augmentation part        8.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        29.85653316
  Ewald energy   TEWEN  =      -357.30075995
  -Hartree energ DENC   =       -38.01202139
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        27.94546311
  PAW double counting   =       248.43259712     -248.76826126
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -14.91998010
  atomic energy  EATOM  =       335.70528947
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -17.06113984 eV

  energy without entropy =      -17.06113984  energy(sigma->0) =      -17.06113984


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




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


     EDDAV:  cpu time    0.2544: real time    0.2544
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.2545: real time    0.2545

 eigenvalue-minimisations  :  2328
 total energy-change (2. order) :-0.9959308E+00  (-0.9914708E+00)
 number of electron       8.0000000 magnetization 
 augmentation part        8.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        29.85653316
  Ewald energy   TEWEN  =      -357.30075995
  -Hartree energ DENC   =       -38.01202139
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        27.94546311
  PAW double counting   =       248.43259712     -248.76826126
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -15.91591093
  atomic energy  EATOM  =       335.70528947
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.05707066 eV

  energy without entropy =      -18.05707066  energy(sigma->0) =      -18.05707066


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




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


     EDDAV:  cpu time    0.2495: real time    0.2495
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.2497: real time    0.2497

 eigenvalue-minimisations  :  2272
 total energy-change (2. order) :-0.1893973E-03  (-0.1893911E-03)
 number of electron       8.0000000 magnetization 
 augmentation part        8.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        29.85653316
  Ewald energy   TEWEN  =      -357.30075995
  -Hartree energ DENC   =       -38.01202139
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        27.94546311
  PAW double counting   =       248.43259712     -248.76826126
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -15.91610032
  atomic energy  EATOM  =       335.70528947
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.05726006 eV

  energy without entropy =      -18.05726006  energy(sigma->0) =      -18.05726006


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




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


     EDDAV:  cpu time    0.2282: real time    0.2282
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0018: real time    0.0018
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.2302: real time    0.2302

 eigenvalue-minimisations  :  1976
 total energy-change (2. order) :-0.2260094E-08  (-0.2187144E-08)
 number of electron       7.9999999 magnetization 
 augmentation part        0.3005594 magnetization 

 Broyden mixing:
  rms(total) = 0.68972E+00    rms(broyden)= 0.68954E+00
  rms(prec ) = 0.25448E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        29.85653316
  Ewald energy   TEWEN  =      -357.30075995
  -Hartree energ DENC   =       -38.01202139
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        27.94546311
  PAW double counting   =       248.43259712     -248.76826126
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -15.91610033
  atomic energy  EATOM  =       335.70528947
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.05726006 eV

  energy without entropy =      -18.05726006  energy(sigma->0) =      -18.05726006


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




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


    POTLOK:  cpu time    0.0048: real time    0.0048
    SETDIJ:  cpu time    0.0006: real time    0.0006
     EDDAV:  cpu time    0.2773: real time    0.2773
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0017: real time    0.0017
    MIXING:  cpu time    0.0003: real time    0.0097
    --------------------------------------------
      LOOP:  cpu time    0.2847: real time    0.2941

 eigenvalue-minimisations  :  2656
 total energy-change (2. order) : 0.9612127E+00  (-0.2497240E+00)
 number of electron       7.9999999 magnetization 
 augmentation part        0.2556864 magnetization 

 Broyden mixing:
  rms(total) = 0.34606E+00    rms(broyden)= 0.34603E+00
  rms(prec ) = 0.89605E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1677
  1.1677

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        29.85653316
  Ewald energy   TEWEN  =      -357.30075995
  -Hartree energ DENC   =       -46.19067125
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.59382887
  PAW double counting   =       430.37125949     -430.90519756
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        -7.22632962
  atomic energy  EATOM  =       335.70528947
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -17.09604739 eV

  energy without entropy =      -17.09604739  energy(sigma->0) =      -17.09604739


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




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


    POTLOK:  cpu time    0.0047: real time    0.0047
    SETDIJ:  cpu time    0.0006: real time    0.0006
     EDDAV:  cpu time    0.2622: real time    0.2622
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0017: real time    0.0017
    MIXING:  cpu time    0.0003: real time    0.0097
    --------------------------------------------
      LOOP:  cpu time    0.2695: real time    0.2789

 eigenvalue-minimisations  :  2344
 total energy-change (2. order) : 0.7925034E-01  (-0.2030728E-02)
 number of electron       7.9999999 magnetization 
 augmentation part        0.2507746 magnetization 

 Broyden mixing:
  rms(total) = 0.19110E+00    rms(broyden)= 0.19109E+00
  rms(prec ) = 0.45602E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7941
  1.0752  2.5130

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        29.85653316
  Ewald energy   TEWEN  =      -357.30075995
  -Hartree energ DENC   =       -48.39539725
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.77287778
  PAW double counting   =       608.91951688     -609.55446898
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        -5.02038816
  atomic energy  EATOM  =       335.70528947
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -17.01679705 eV

  energy without entropy =      -17.01679705  energy(sigma->0) =      -17.01679705


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




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


    POTLOK:  cpu time    0.0047: real time    0.0047
    SETDIJ:  cpu time    0.0006: real time    0.0006
     EDDAV:  cpu time    0.2494: real time    0.2494
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0017: real time    0.0017
    MIXING:  cpu time    0.0003: real time    0.0096
    --------------------------------------------
      LOOP:  cpu time    0.2567: real time    0.2661

 eigenvalue-minimisations  :  2256
 total energy-change (2. order) : 0.1518140E-01  (-0.1155371E-02)
 number of electron       7.9999999 magnetization 
 augmentation part        0.2493236 magnetization 

 Broyden mixing:
  rms(total) = 0.19370E-01    rms(broyden)= 0.19365E-01
  rms(prec ) = 0.43587E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8829
  1.0693  2.4606  2.1189

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        29.85653316
  Ewald energy   TEWEN  =      -357.30075995
  -Hartree energ DENC   =       -50.25261735
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.93287031
  PAW double counting   =       847.67279603     -848.40145759
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        -3.21426974
  atomic energy  EATOM  =       335.70528947
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -17.00161565 eV

  energy without entropy =      -17.00161565  energy(sigma->0) =      -17.00161565


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




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


    POTLOK:  cpu time    0.0047: real time    0.0047
    SETDIJ:  cpu time    0.0006: real time    0.0006
     EDDAV:  cpu time    0.2472: real time    0.2472
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0017: real time    0.0017
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.2544: real time    0.2544

 eigenvalue-minimisations  :  2272
 total energy-change (2. order) :-0.4006820E-03  (-0.3045918E-04)
 number of electron       7.9999999 magnetization 
 augmentation part        0.2492355 magnetization 

 Broyden mixing:
  rms(total) = 0.38493E-02    rms(broyden)= 0.38478E-02
  rms(prec ) = 0.77276E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8208
  2.4009  2.4009  1.0774  1.4039

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        29.85653316
  Ewald energy   TEWEN  =      -357.30075995
  -Hartree energ DENC   =       -50.31941890
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.94111621
  PAW double counting   =       871.17619824     -871.90098436
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        -3.15999021
  atomic energy  EATOM  =       335.70528947
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -17.00201634 eV

  energy without entropy =      -17.00201634  energy(sigma->0) =      -17.00201634


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




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


    POTLOK:  cpu time    0.0047: real time    0.0047
    SETDIJ:  cpu time    0.0006: real time    0.0006
     EDDAV:  cpu time    0.2556: real time    0.2556
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0017: real time    0.0017
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.2628: real time    0.2629

 eigenvalue-minimisations  :  2384
 total energy-change (2. order) :-0.1908080E-05  (-0.2320471E-05)
 number of electron       7.9999999 magnetization 
 augmentation part        0.2493783 magnetization 

 Broyden mixing:
  rms(total) = 0.14501E-02    rms(broyden)= 0.14501E-02
  rms(prec ) = 0.27164E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8785
  1.0154  1.0356  2.7417  2.5086  2.0911

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        29.85653316
  Ewald energy   TEWEN  =      -357.30075995
  -Hartree energ DENC   =       -50.28144159
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.93802326
  PAW double counting   =       867.33971901     -868.06261082
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        -3.19677078
  atomic energy  EATOM  =       335.70528947
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -17.00201824 eV

  energy without entropy =      -17.00201824  energy(sigma->0) =      -17.00201824


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




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


    POTLOK:  cpu time    0.0047: real time    0.0047
    SETDIJ:  cpu time    0.0006: real time    0.0006
     EDDAV:  cpu time    0.2523: real time    0.2523
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0016: real time    0.0016
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.2596: real time    0.2596

 eigenvalue-minimisations  :  2248
 total energy-change (2. order) :-0.4855253E-05  (-0.8317569E-07)
 number of electron       7.9999999 magnetization 
 augmentation part        0.2493615 magnetization 

 Broyden mixing:
  rms(total) = 0.10139E-03    rms(broyden)= 0.10136E-03
  rms(prec ) = 0.35340E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7708
  2.8572  2.4574  2.1773  0.9528  1.0901  1.0901

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        29.85653316
  Ewald energy   TEWEN  =      -357.30075995
  -Hartree energ DENC   =       -50.29172929
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.93884557
  PAW double counting   =       865.95341398     -866.67607977
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        -3.18753628
  atomic energy  EATOM  =       335.70528947
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -17.00202310 eV

  energy without entropy =      -17.00202310  energy(sigma->0) =      -17.00202310


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




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


    POTLOK:  cpu time    0.0047: real time    0.0047
    SETDIJ:  cpu time    0.0006: real time    0.0006
     EDDAV:  cpu time    0.2224: real time    0.2224
       DOS:  cpu time    0.0003: real time    0.0003
    --------------------------------------------
      LOOP:  cpu time    0.2279: real time    0.2280

 eigenvalue-minimisations  :  1528
 total energy-change (2. order) :-0.3623416E-07  (-0.4111253E-08)
 number of electron       7.9999999 magnetization 
 augmentation part        0.2493615 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        29.85653316
  Ewald energy   TEWEN  =      -357.30075995
  -Hartree energ DENC   =       -50.29340691
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.93897677
  PAW double counting   =       865.94735577     -866.67006275
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        -3.18594870
  atomic energy  EATOM  =       335.70528947
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -17.00202314 eV

  energy without entropy =      -17.00202314  energy(sigma->0) =      -17.00202314


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




 average (electrostatic) potential at core
  the test charge radii are     0.7672  0.7089
  (the norm of the test charge is              1.0000)
       1 -24.5903       2 -60.2619
 
 
 
 E-fermi :   8.1862     XC(G=0): -12.7463     alpha+bet :-16.6022

 Fermi energy:         8.1861811195

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -12.7664      2.00000
      2       7.4097      2.00000
      3       7.4097      2.00000
      4       7.4097      2.00000
      5      16.0927      0.00000
      6      16.0927      0.00000
      7      16.0927      0.00000
      8      17.5844      0.00000
      9      31.8942      0.00000
     10      34.9706      0.00000
     11      34.9706      0.00000
     12      35.5690      0.00000
     13      35.5690      0.00000
     14      35.5690      0.00000
     15      42.7899      0.00000
     16      54.1069      0.00000
     17      54.1069      0.00000
     18      54.1069      0.00000
     19      74.9080      0.00000
     20      74.9080      0.00000
     21      74.9080      0.00000
     22      78.9903      0.00000
     23      78.9903      0.00000
     24      81.1443      0.00000
     25      81.1443      0.00000
     26      81.1443      0.00000
     27      86.2907      0.00000
     28      86.2907      0.00000
     29      86.2907      0.00000
     30      92.5380      0.00000
     31     105.6491      0.00000
     32     105.6491      0.00000
     33     105.6491      0.00000
     34     109.9884      0.00000
     35     109.9884      0.00000
     36     111.0053      0.00000
     37     111.0053      0.00000
     38     111.0053      0.00000
     39     113.1165      0.00000
     40     113.1165      0.00000
     41     114.9697      0.00000
     42     114.9697      0.00000
     43     114.9697      0.00000
     44     115.8917      0.00000
     45     115.8917      0.00000
     46     115.8917      0.00000
     47     116.7448      0.00000
     48     117.0470      0.00000
     49     117.0470      0.00000
     50     117.0470      0.00000
     51     124.4616      0.00000
     52     126.3729      0.00000
     53     126.3729      0.00000
     54     126.3729      0.00000
     55     127.0261      0.00000
     56     127.0261      0.00000
     57     127.0261      0.00000
     58     130.9637      0.00000
     59     142.3121      0.00000
     60     165.3543      0.00000
     61     165.3543      0.00000
     62     165.3543      0.00000
     63     170.1370      0.00000
     64     170.1370      0.00000
     65     176.5230      0.00000
     66     178.9846      0.00000
     67     178.9846      0.00000
     68     178.9846      0.00000
     69     189.1210      0.00000
     70     189.1210      0.00000
     71     189.1210      0.00000
     72     198.2906      0.00000
     73     198.2906      0.00000
     74     198.2906      0.00000
     75     199.0348      0.00000
     76     199.0348      0.00000
     77     199.4580      0.00000
     78     199.4580      0.00000
     79     199.4580      0.00000
     80     204.0350      0.00000
     81     204.0350      0.00000
     82     204.0350      0.00000
     83     204.8925      0.00000
     84     204.8925      0.00000
     85     204.8925      0.00000
     86     205.7141      0.00000
     87     205.7141      0.00000
     88     209.9712      0.00000
     89     212.8791      0.00000
     90     212.8791      0.00000
     91     212.8791      0.00000
     92     214.3624      0.00000
     93     214.3624      0.00000
     94     216.3812      0.00000
     95     217.4279      0.00000
     96     217.4279      0.00000
     97     217.4279      0.00000
     98     218.3876      0.00000
     99     218.3876      0.00000
    100     218.3876      0.00000
    101     218.8533      0.00000
    102     218.8533      0.00000
    103     218.8533      0.00000
    104     219.9550      0.00000
    105     219.9550      0.00000
    106     219.9550      0.00000
    107     221.1556      0.00000
    108     221.5244      0.00000
    109     221.5244      0.00000
    110     221.5244      0.00000
    111     221.6389      0.00000
    112     221.6389      0.00000
    113     239.4062      0.00000
    114     249.3292      0.00000
    115     249.3292      0.00000
    116     249.3292      0.00000
    117     256.2291      0.00000
    118     257.2147      0.00000
    119     257.2147      0.00000
    120     257.2147      0.00000
    121     260.8910      0.00000
    122     260.8912      0.00000
    123     260.8934      0.00000
    124     261.9881      0.00000
    125     261.9956      0.00000
    126     262.0564      0.00000
    127     262.2391      0.00000
    128     262.2772      0.00000

 k-point     2 :       0.2500    0.0000   -0.0000
  band No.  band energies     occupation 
      1     -11.2947      2.00000
      2       1.9307      2.00000
      3       6.2796      2.00000
      4       6.2796      2.00000
      5      16.8960      0.00000
      6      17.6114      0.00000
      7      17.6114      0.00000
      8      20.8389      0.00000
      9      30.6516      0.00000
     10      30.8257      0.00000
     11      30.8257      0.00000
     12      34.9992      0.00000
     13      46.3173      0.00000
     14      46.3173      0.00000
     15      50.5609      0.00000
     16      50.5609      0.00000
     17      50.8781      0.00000
     18      52.2362      0.00000
     19      66.0000      0.00000
     20      66.0000      0.00000
     21      75.7226      0.00000
     22      77.3533      0.00000
     23      77.3533      0.00000
     24      82.0965      0.00000
     25      82.0965      0.00000
     26      83.0517      0.00000
     27      83.9796      0.00000
     28      88.4508      0.00000
     29      89.4594      0.00000
     30      89.4594      0.00000
     31      97.6414      0.00000
     32      98.7191      0.00000
     33      98.7191      0.00000
     34     101.3021      0.00000
     35     101.3021      0.00000
     36     101.7998      0.00000
     37     104.9359      0.00000
     38     104.9359      0.00000
     39     106.1278      0.00000
     40     112.6235      0.00000
     41     112.6235      0.00000
     42     113.2035      0.00000
     43     115.3285      0.00000
     44     121.7798      0.00000
     45     121.7798      0.00000
     46     124.1943      0.00000
     47     124.6211      0.00000
     48     124.6211      0.00000
     49     131.9895      0.00000
     50     131.9895      0.00000
     51     132.3859      0.00000
     52     135.0208      0.00000
     53     135.6503      0.00000
     54     140.6346      0.00000
     55     140.6346      0.00000
     56     141.3408      0.00000
     57     144.8048      0.00000
     58     144.8048      0.00000
     59     147.7730      0.00000
     60     147.7730      0.00000
     61     153.7250      0.00000
     62     161.1851      0.00000
     63     161.1851      0.00000
     64     161.2704      0.00000
     65     162.8587      0.00000
     66     168.9310      0.00000
     67     168.9310      0.00000
     68     177.3586      0.00000
     69     180.7279      0.00000
     70     180.7279      0.00000
     71     186.0497      0.00000
     72     186.6774      0.00000
     73     187.4604      0.00000
     74     187.4604      0.00000
     75     188.0306      0.00000
     76     188.0306      0.00000
     77     191.5938      0.00000
     78     191.5938      0.00000
     79     195.8454      0.00000
     80     196.0354      0.00000
     81     196.0354      0.00000
     82     196.9365      0.00000
     83     200.2074      0.00000
     84     200.2074      0.00000
     85     203.4958      0.00000
     86     207.4959      0.00000
     87     207.4959      0.00000
     88     207.5345      0.00000
     89     207.8827      0.00000
     90     210.9509      0.00000
     91     211.5453      0.00000
     92     211.5453      0.00000
     93     215.1141      0.00000
     94     215.1141      0.00000
     95     215.4047      0.00000
     96     218.6703      0.00000
     97     218.6703      0.00000
     98     218.8272      0.00000
     99     226.9303      0.00000
    100     226.9303      0.00000
    101     229.7386      0.00000
    102     230.3520      0.00000
    103     230.3520      0.00000
    104     232.4937      0.00000
    105     232.7417      0.00000
    106     232.7417      0.00000
    107     232.8767      0.00000
    108     235.1519      0.00000
    109     235.1519      0.00000
    110     239.3736      0.00000
    111     241.4713      0.00000
    112     241.5836      0.00000
    113     241.5836      0.00000
    114     243.2416      0.00000
    115     243.2416      0.00000
    116     246.6297      0.00000
    117     249.7137      0.00000
    118     252.4602      0.00000
    119     252.4602      0.00000
    120     254.8691      0.00000
    121     255.9119      0.00000
    122     257.1821      0.00000
    123     257.1821      0.00000
    124     257.9257      0.00000
    125     257.9257      0.00000
    126     259.7517      0.00000
    127     260.0593      0.00000
    128     260.0596      0.00000

 k-point     3 :       0.5000    0.0000   -0.0000
  band No.  band energies     occupation 
      1      -8.5716      2.00000
      2      -3.2613      2.00000
      3       5.4683      2.00000
      4       5.4683      2.00000
      5      17.3759      0.00000
      6      17.9822      0.00000
      7      17.9822      0.00000
      8      22.5470      0.00000
      9      30.6656      0.00000
     10      33.9263      0.00000
     11      34.1009      0.00000
     12      34.1009      0.00000
     13      42.1956      0.00000
     14      42.1956      0.00000
     15      53.2619      0.00000
     16      59.4025      0.00000
     17      59.4025      0.00000
     18      64.1736      0.00000
     19      64.9197      0.00000
     20      64.9197      0.00000
     21      67.4398      0.00000
     22      67.4398      0.00000
     23      70.0809      0.00000
     24      72.0126      0.00000
     25      80.5477      0.00000
     26      80.5477      0.00000
     27      83.2708      0.00000
     28      83.2708      0.00000
     29      86.6177      0.00000
     30      87.6680      0.00000
     31      91.7299      0.00000
     32      91.7300      0.00000
     33      93.9760      0.00000
     34      95.3206      0.00000
     35     102.8375      0.00000
     36     102.8375      0.00000
     37     108.1597      0.00000
     38     110.1002      0.00000
     39     110.1002      0.00000
     40     111.5557      0.00000
     41     117.9743      0.00000
     42     121.1431      0.00000
     43     127.3617      0.00000
     44     127.3617      0.00000
     45     129.7868      0.00000
     46     129.7868      0.00000
     47     132.4924      0.00000
     48     132.4924      0.00000
     49     133.4846      0.00000
     50     133.4846      0.00000
     51     134.8010      0.00000
     52     139.2303      0.00000
     53     141.3511      0.00000
     54     141.3511      0.00000
     55     145.7292      0.00000
     56     147.7387      0.00000
     57     147.7387      0.00000
     58     154.6232      0.00000
     59     154.6232      0.00000
     60     155.1146      0.00000
     61     155.1146      0.00000
     62     158.9551      0.00000
     63     159.3012      0.00000
     64     160.0123      0.00000
     65     161.4439      0.00000
     66     161.4439      0.00000
     67     162.5268      0.00000
     68     162.6097      0.00000
     69     162.6097      0.00000
     70     164.8052      0.00000
     71     171.0241      0.00000
     72     178.6966      0.00000
     73     178.6966      0.00000
     74     179.4404      0.00000
     75     179.8192      0.00000
     76     179.8192      0.00000
     77     185.1031      0.00000
     78     185.1031      0.00000
     79     193.0377      0.00000
     80     193.0377      0.00000
     81     195.5760      0.00000
     82     199.2066      0.00000
     83     199.2066      0.00000
     84     200.7368      0.00000
     85     201.4399      0.00000
     86     205.6946      0.00000
     87     206.2686      0.00000
     88     206.2686      0.00000
     89     206.7602      0.00000
     90     212.5139      0.00000
     91     214.8384      0.00000
     92     214.8384      0.00000
     93     217.4977      0.00000
     94     221.9275      0.00000
     95     221.9275      0.00000
     96     223.2478      0.00000
     97     223.2478      0.00000
     98     223.5142      0.00000
     99     223.9811      0.00000
    100     224.1035      0.00000
    101     224.1035      0.00000
    102     225.6122      0.00000
    103     225.6122      0.00000
    104     226.2847      0.00000
    105     226.4004      0.00000
    106     226.9195      0.00000
    107     226.9195      0.00000
    108     238.0940      0.00000
    109     243.4546      0.00000
    110     243.4546      0.00000
    111     244.4683      0.00000
    112     246.8118      0.00000
    113     246.8118      0.00000
    114     249.7770      0.00000
    115     249.7771      0.00000
    116     249.8477      0.00000
    117     250.0367      0.00000
    118     250.1244      0.00000
    119     250.1244      0.00000
    120     253.3726      0.00000
    121     261.4266      0.00000
    122     262.1203      0.00000
    123     262.1203      0.00000
    124     264.1267      0.00000
    125     265.3824      0.00000
    126     265.3866      0.00000
    127     266.1718      0.00000
    128     266.2874      0.00000

 k-point     4 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1     -10.8123      2.00000
      2       3.4212      2.00000
      3       4.3993      2.00000
      4       4.3993      2.00000
      5      14.0821      0.00000
      6      18.8083      0.00000
      7      20.7011      0.00000
      8      20.7011      0.00000
      9      25.5246      0.00000
     10      34.2802      0.00000
     11      37.8006      0.00000
     12      40.5664      0.00000
     13      40.5664      0.00000
     14      43.2175      0.00000
     15      48.6648      0.00000
     16      48.6648      0.00000
     17      52.6399      0.00000
     18      58.6574      0.00000
     19      60.4096      0.00000
     20      70.6209      0.00000
     21      70.6209      0.00000
     22      76.1809      0.00000
     23      76.6871      0.00000
     24      76.6871      0.00000
     25      78.0170      0.00000
     26      79.9443      0.00000
     27      86.3602      0.00000
     28      89.7641      0.00000
     29      89.7641      0.00000
     30      97.1501      0.00000
     31      98.5084      0.00000
     32      98.5084      0.00000
     33      99.8164      0.00000
     34     101.3706      0.00000
     35     102.4640      0.00000
     36     105.1905      0.00000
     37     105.1905      0.00000
     38     105.4559      0.00000
     39     107.3631      0.00000
     40     109.7655      0.00000
     41     109.7655      0.00000
     42     110.6024      0.00000
     43     115.2524      0.00000
     44     118.4718      0.00000
     45     118.4718      0.00000
     46     124.3544      0.00000
     47     127.8792      0.00000
     48     128.0001      0.00000
     49     128.0001      0.00000
     50     128.1259      0.00000
     51     129.6348      0.00000
     52     134.4815      0.00000
     53     137.6809      0.00000
     54     145.1442      0.00000
     55     145.6192      0.00000
     56     145.6192      0.00000
     57     151.5422      0.00000
     58     154.9557      0.00000
     59     155.1416      0.00000
     60     155.1416      0.00000
     61     155.9929      0.00000
     62     155.9929      0.00000
     63     165.9371      0.00000
     64     165.9371      0.00000
     65     166.5370      0.00000
     66     168.1250      0.00000
     67     171.9867      0.00000
     68     172.5205      0.00000
     69     173.6221      0.00000
     70     173.6221      0.00000
     71     174.7416      0.00000
     72     176.1136      0.00000
     73     178.1646      0.00000
     74     178.1646      0.00000
     75     180.8705      0.00000
     76     182.4666      0.00000
     77     187.6787      0.00000
     78     187.6787      0.00000
     79     193.4332      0.00000
     80     194.8277      0.00000
     81     194.8277      0.00000
     82     196.0760      0.00000
     83     197.0007      0.00000
     84     199.2903      0.00000
     85     204.2300      0.00000
     86     204.2300      0.00000
     87     208.8903      0.00000
     88     214.5152      0.00000
     89     216.0736      0.00000
     90     216.0736      0.00000
     91     217.5873      0.00000
     92     219.0813      0.00000
     93     219.0813      0.00000
     94     219.2617      0.00000
     95     219.5246      0.00000
     96     220.1873      0.00000
     97     221.9287      0.00000
     98     224.0542      0.00000
     99     224.0542      0.00000
    100     224.5359      0.00000
    101     227.1254      0.00000
    102     230.4936      0.00000
    103     230.4936      0.00000
    104     232.0243      0.00000
    105     233.1778      0.00000
    106     235.4726      0.00000
    107     235.4726      0.00000
    108     236.7860      0.00000
    109     239.3109      0.00000
    110     239.5935      0.00000
    111     240.0516      0.00000
    112     240.0516      0.00000
    113     241.9251      0.00000
    114     242.3016      0.00000
    115     242.3016      0.00000
    116     242.8895      0.00000
    117     243.0283      0.00000
    118     244.3381      0.00000
    119     244.3381      0.00000
    120     246.1588      0.00000
    121     247.6308      0.00000
    122     247.6349      0.00000
    123     247.6349      0.00000
    124     248.8162      0.00000
    125     253.5038      0.00000
    126     261.5176      0.00000
    127     264.7021      0.00000
    128     264.7025      0.00000

 k-point     5 :       0.5000    0.2500   -0.0000
  band No.  band energies     occupation 
      1      -8.1309      2.00000
      2      -1.3275      2.00000
      3       2.2557      2.00000
      4       3.7573      2.00000
      5      14.8443      0.00000
      6      20.3653      0.00000
      7      21.7156      0.00000
      8      21.8293      0.00000
      9      27.1813      0.00000
     10      33.6100      0.00000
     11      35.8137      0.00000
     12      39.3396      0.00000
     13      44.1253      0.00000
     14      48.6987      0.00000
     15      51.7902      0.00000
     16      53.4398      0.00000
     17      58.4029      0.00000
     18      58.5266      0.00000
     19      59.8497      0.00000
     20      64.9635      0.00000
     21      66.9564      0.00000
     22      68.5528      0.00000
     23      71.4871      0.00000
     24      73.7482      0.00000
     25      75.7347      0.00000
     26      79.9938      0.00000
     27      81.6329      0.00000
     28      83.9491      0.00000
     29      86.4475      0.00000
     30      87.2264      0.00000
     31      92.7017      0.00000
     32      96.0275      0.00000
     33      98.1352      0.00000
     34      98.2456      0.00000
     35     102.2457      0.00000
     36     105.3332      0.00000
     37     106.7984      0.00000
     38     113.1526      0.00000
     39     113.9999      0.00000
     40     115.3582      0.00000
     41     116.0919      0.00000
     42     117.9507      0.00000
     43     121.4825      0.00000
     44     121.6270      0.00000
     45     125.4723      0.00000
     46     126.6170      0.00000
     47     128.8974      0.00000
     48     131.1822      0.00000
     49     132.2635      0.00000
     50     132.8365      0.00000
     51     139.5162      0.00000
     52     140.0057      0.00000
     53     143.4810      0.00000
     54     146.4208      0.00000
     55     148.7113      0.00000
     56     150.5097      0.00000
     57     151.2443      0.00000
     58     152.9038      0.00000
     59     154.3052      0.00000
     60     155.7242      0.00000
     61     157.4750      0.00000
     62     159.7389      0.00000
     63     160.2054      0.00000
     64     161.4460      0.00000
     65     161.7378      0.00000
     66     164.3288      0.00000
     67     164.5967      0.00000
     68     166.6665      0.00000
     69     170.9712      0.00000
     70     172.0330      0.00000
     71     172.5376      0.00000
     72     173.9090      0.00000
     73     176.1906      0.00000
     74     177.9438      0.00000
     75     179.7441      0.00000
     76     182.5070      0.00000
     77     184.4183      0.00000
     78     186.9483      0.00000
     79     187.6099      0.00000
     80     190.2410      0.00000
     81     191.2802      0.00000
     82     194.9343      0.00000
     83     196.4457      0.00000
     84     196.8372      0.00000
     85     198.4879      0.00000
     86     198.8420      0.00000
     87     200.1861      0.00000
     88     201.9120      0.00000
     89     206.2569      0.00000
     90     206.7133      0.00000
     91     207.0737      0.00000
     92     210.9243      0.00000
     93     212.5318      0.00000
     94     215.0620      0.00000
     95     216.8587      0.00000
     96     219.4294      0.00000
     97     219.6583      0.00000
     98     220.5014      0.00000
     99     221.1469      0.00000
    100     223.9411      0.00000
    101     225.6850      0.00000
    102     226.6236      0.00000
    103     228.8475      0.00000
    104     229.5040      0.00000
    105     230.5191      0.00000
    106     234.6220      0.00000
    107     237.1009      0.00000
    108     239.2197      0.00000
    109     239.9546      0.00000
    110     242.2167      0.00000
    111     243.8384      0.00000
    112     244.8095      0.00000
    113     246.6714      0.00000
    114     250.2332      0.00000
    115     251.2172      0.00000
    116     251.9708      0.00000
    117     252.8993      0.00000
    118     254.1626      0.00000
    119     254.6019      0.00000
    120     257.8049      0.00000
    121     258.5602      0.00000
    122     262.9065      0.00000
    123     263.0086      0.00000
    124     264.2559      0.00000
    125     265.7211      0.00000
    126     265.7722      0.00000
    127     267.0927      0.00000
    128     269.2463      0.00000

 k-point     6 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.1252      2.00000
      2      -0.1606      2.00000
      3       1.8159      2.00000
      4       5.3154      2.00000
      5      17.0052      0.00000
      6      19.4315      0.00000
      7      20.1306      0.00000
      8      21.7665      0.00000
      9      28.7071      0.00000
     10      29.2874      0.00000
     11      33.9240      0.00000
     12      41.0073      0.00000
     13      44.1260      0.00000
     14      49.2163      0.00000
     15      49.2343      0.00000
     16      50.6056      0.00000
     17      58.9868      0.00000
     18      60.6779      0.00000
     19      62.2596      0.00000
     20      64.3369      0.00000
     21      67.6322      0.00000
     22      70.8935      0.00000
     23      73.8653      0.00000
     24      74.3005      0.00000
     25      75.6864      0.00000
     26      78.6080      0.00000
     27      84.6446      0.00000
     28      85.9277      0.00000
     29      86.6809      0.00000
     30      89.5683      0.00000
     31      94.6901      0.00000
     32      95.7373      0.00000
     33      96.6281      0.00000
     34      98.8288      0.00000
     35      99.5779      0.00000
     36     103.8583      0.00000
     37     106.3515      0.00000
     38     107.6086      0.00000
     39     108.6310      0.00000
     40     114.6512      0.00000
     41     118.5769      0.00000
     42     119.5447      0.00000
     43     121.7958      0.00000
     44     124.2922      0.00000
     45     126.1927      0.00000
     46     127.7284      0.00000
     47     128.6839      0.00000
     48     131.0811      0.00000
     49     133.4083      0.00000
     50     135.0209      0.00000
     51     137.2563      0.00000
     52     139.8113      0.00000
     53     140.5854      0.00000
     54     141.8785      0.00000
     55     143.1568      0.00000
     56     143.7907      0.00000
     57     149.0226      0.00000
     58     150.7965      0.00000
     59     153.2129      0.00000
     60     154.0232      0.00000
     61     155.9607      0.00000
     62     160.6926      0.00000
     63     161.4869      0.00000
     64     161.9363      0.00000
     65     162.3168      0.00000
     66     164.6373      0.00000
     67     165.7293      0.00000
     68     170.8970      0.00000
     69     173.0244      0.00000
     70     173.2782      0.00000
     71     173.7400      0.00000
     72     177.2253      0.00000
     73     177.7127      0.00000
     74     178.8525      0.00000
     75     181.8755      0.00000
     76     184.0431      0.00000
     77     186.2984      0.00000
     78     186.5454      0.00000
     79     188.6551      0.00000
     80     190.5989      0.00000
     81     193.4001      0.00000
     82     194.1674      0.00000
     83     195.9555      0.00000
     84     198.2151      0.00000
     85     198.7782      0.00000
     86     200.3158      0.00000
     87     201.1264      0.00000
     88     202.1263      0.00000
     89     204.5085      0.00000
     90     204.7575      0.00000
     91     211.1567      0.00000
     92     211.6284      0.00000
     93     213.5304      0.00000
     94     217.8282      0.00000
     95     219.1956      0.00000
     96     220.9601      0.00000
     97     223.3281      0.00000
     98     226.3490      0.00000
     99     226.9687      0.00000
    100     227.6667      0.00000
    101     228.9267      0.00000
    102     231.7910      0.00000
    103     232.8723      0.00000
    104     233.1163      0.00000
    105     234.0807      0.00000
    106     234.5208      0.00000
    107     235.0298      0.00000
    108     238.6852      0.00000
    109     240.3958      0.00000
    110     241.8443      0.00000
    111     242.6375      0.00000
    112     243.5443      0.00000
    113     244.9486      0.00000
    114     245.3274      0.00000
    115     245.6831      0.00000
    116     247.9031      0.00000
    117     249.0509      0.00000
    118     252.5850      0.00000
    119     255.7516      0.00000
    120     255.7678      0.00000
    121     256.8255      0.00000
    122     257.2049      0.00000
    123     257.7152      0.00000
    124     258.0108      0.00000
    125     259.8179      0.00000
    126     263.8864      0.00000
    127     264.5481      0.00000
    128     265.3300      0.00000

 k-point     7 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -7.2101      2.00000
      2      -1.5015      2.00000
      3       2.5126      2.00000
      4       2.5126      2.00000
      5      11.7764      0.00000
      6      16.4979      0.00000
      7      25.1520      0.00000
      8      25.1520      0.00000
      9      28.0372      0.00000
     10      34.3643      0.00000
     11      40.7969      0.00000
     12      40.7969      0.00000
     13      45.8945      0.00000
     14      46.6966      0.00000
     15      54.3820      0.00000
     16      56.1427      0.00000
     17      56.1427      0.00000
     18      57.0601      0.00000
     19      57.4286      0.00000
     20      57.4286      0.00000
     21      57.9246      0.00000
     22      64.6720      0.00000
     23      74.4656      0.00000
     24      74.4656      0.00000
     25      80.3498      0.00000
     26      80.3498      0.00000
     27      83.1993      0.00000
     28      84.3898      0.00000
     29      88.3468      0.00000
     30      90.3248      0.00000
     31      94.9090      0.00000
     32     100.5191      0.00000
     33     101.0244      0.00000
     34     101.1837      0.00000
     35     101.1837      0.00000
     36     103.1475      0.00000
     37     103.6038      0.00000
     38     103.6038      0.00000
     39     105.3828      0.00000
     40     106.8304      0.00000
     41     117.9036      0.00000
     42     120.2546      0.00000
     43     122.8757      0.00000
     44     122.8757      0.00000
     45     128.6041      0.00000
     46     128.6041      0.00000
     47     134.8442      0.00000
     48     135.4048      0.00000
     49     139.3844      0.00000
     50     139.3844      0.00000
     51     142.1504      0.00000
     52     142.1504      0.00000
     53     145.5228      0.00000
     54     145.9373      0.00000
     55     147.2857      0.00000
     56     148.4326      0.00000
     57     148.6466      0.00000
     58     148.6466      0.00000
     59     150.0974      0.00000
     60     150.0974      0.00000
     61     150.6483      0.00000
     62     150.8009      0.00000
     63     154.0834      0.00000
     64     160.0465      0.00000
     65     173.9437      0.00000
     66     174.0398      0.00000
     67     174.0398      0.00000
     68     176.5313      0.00000
     69     177.7224      0.00000
     70     177.7224      0.00000
     71     179.1456      0.00000
     72     179.1456      0.00000
     73     180.0607      0.00000
     74     180.5010      0.00000
     75     180.9805      0.00000
     76     181.7883      0.00000
     77     181.7883      0.00000
     78     183.3053      0.00000
     79     186.1568      0.00000
     80     187.2341      0.00000
     81     188.3919      0.00000
     82     188.3919      0.00000
     83     189.6097      0.00000
     84     190.0235      0.00000
     85     192.9409      0.00000
     86     193.4728      0.00000
     87     196.1010      0.00000
     88     196.1010      0.00000
     89     196.3275      0.00000
     90     196.3275      0.00000
     91     199.4380      0.00000
     92     202.3612      0.00000
     93     212.4555      0.00000
     94     212.4555      0.00000
     95     222.9524      0.00000
     96     223.0660      0.00000
     97     223.0660      0.00000
     98     224.3234      0.00000
     99     226.9303      0.00000
    100     227.2522      0.00000
    101     227.2522      0.00000
    102     228.3313      0.00000
    103     228.6070      0.00000
    104     228.6070      0.00000
    105     229.0388      0.00000
    106     229.3777      0.00000
    107     230.0758      0.00000
    108     232.2280      0.00000
    109     239.7455      0.00000
    110     239.7455      0.00000
    111     240.3250      0.00000
    112     240.7351      0.00000
    113     241.1539      0.00000
    114     241.1539      0.00000
    115     244.3993      0.00000
    116     244.8276      0.00000
    117     261.4539      0.00000
    118     264.8539      0.00000
    119     264.8539      0.00000
    120     267.6495      0.00000
    121     268.1008      0.00000
    122     269.0811      0.00000
    123     269.0811      0.00000
    124     271.4956      0.00000
    125     274.5948      0.00000
    126     275.0205      0.00000
    127     278.5793      0.00000
    128     278.5793      0.00000

 k-point     8 :      -0.2500    0.2500    0.5000
  band No.  band energies     occupation 
      1      -6.9014      2.00000
      2      -0.1889      2.00000
      3       0.4662      2.00000
      4       0.9113      2.00000
      5      16.9266      0.00000
      6      20.5321      0.00000
      7      21.7636      0.00000
      8      21.8927      0.00000
      9      26.5617      0.00000
     10      32.7462      0.00000
     11      36.7216      0.00000
     12      40.4717      0.00000
     13      50.1041      0.00000
     14      50.7600      0.00000
     15      51.3126      0.00000
     16      53.7562      0.00000
     17      55.3238      0.00000
     18      57.0779      0.00000
     19      63.1507      0.00000
     20      63.7707      0.00000
     21      63.7839      0.00000
     22      65.0297      0.00000
     23      72.3720      0.00000
     24      74.7269      0.00000
     25      74.8712      0.00000
     26      75.9100      0.00000
     27      76.4442      0.00000
     28      80.1654      0.00000
     29      89.2451      0.00000
     30      91.9418      0.00000
     31      92.2453      0.00000
     32      92.7942      0.00000
     33      98.0109      0.00000
     34     100.8665      0.00000
     35     103.5713      0.00000
     36     105.5706      0.00000
     37     106.0778      0.00000
     38     107.1089      0.00000
     39     118.5739      0.00000
     40     120.0526      0.00000
     41     120.0585      0.00000
     42     121.1762      0.00000
     43     121.1869      0.00000
     44     123.8663      0.00000
     45     128.1315      0.00000
     46     128.7036      0.00000
     47     129.0358      0.00000
     48     129.1337      0.00000
     49     135.7635      0.00000
     50     137.1220      0.00000
     51     137.3199      0.00000
     52     138.9858      0.00000
     53     139.3983      0.00000
     54     140.6330      0.00000
     55     145.0376      0.00000
     56     146.7426      0.00000
     57     153.6648      0.00000
     58     153.9716      0.00000
     59     154.5179      0.00000
     60     155.0773      0.00000
     61     157.8199      0.00000
     62     159.2968      0.00000
     63     159.8485      0.00000
     64     160.7325      0.00000
     65     161.9540      0.00000
     66     161.9803      0.00000
     67     166.5675      0.00000
     68     169.3860      0.00000
     69     174.4581      0.00000
     70     175.6935      0.00000
     71     180.6972      0.00000
     72     182.1868      0.00000
     73     182.2617      0.00000
     74     182.2878      0.00000
     75     183.5738      0.00000
     76     183.8272      0.00000
     77     183.9296      0.00000
     78     184.0067      0.00000
     79     184.6199      0.00000
     80     184.8132      0.00000
     81     184.9261      0.00000
     82     186.1938      0.00000
     83     192.3406      0.00000
     84     194.5399      0.00000
     85     199.1503      0.00000
     86     200.1403      0.00000
     87     202.3770      0.00000
     88     202.6397      0.00000
     89     202.7164      0.00000
     90     203.6317      0.00000
     91     203.8165      0.00000
     92     206.2762      0.00000
     93     210.4007      0.00000
     94     211.3541      0.00000
     95     211.4517      0.00000
     96     212.1103      0.00000
     97     212.4216      0.00000
     98     212.4900      0.00000
     99     214.2068      0.00000
    100     216.0280      0.00000
    101     222.6417      0.00000
    102     224.5586      0.00000
    103     228.2771      0.00000
    104     228.4226      0.00000
    105     229.8463      0.00000
    106     229.9842      0.00000
    107     232.6856      0.00000
    108     234.4403      0.00000
    109     246.2797      0.00000
    110     247.6408      0.00000
    111     248.6646      0.00000
    112     251.4904      0.00000
    113     252.7142      0.00000
    114     252.7741      0.00000
    115     255.6261      0.00000
    116     256.0571      0.00000
    117     265.5674      0.00000
    118     265.9112      0.00000
    119     266.1723      0.00000
    120     269.1289      0.00000
    121     269.7154      0.00000
    122     269.9216      0.00000
    123     271.0260      0.00000
    124     271.1916      0.00000
    125     271.8584      0.00000
    126     272.4783      0.00000
    127     273.2408      0.00000
    128     273.5083      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  6.096   9.256  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
  9.256  14.048  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000  -2.015   0.000   0.000  -3.383   0.000   0.000
 -0.000  -0.000   0.000  -2.015   0.000   0.000  -3.383   0.000
 -0.000  -0.000   0.000   0.000  -2.015   0.000   0.000  -3.383
 -0.000  -0.000  -3.383   0.000   0.000  -5.477   0.000   0.000
 -0.000  -0.000   0.000  -3.383   0.000   0.000  -5.477   0.000
 -0.000  -0.000   0.000   0.000  -3.383   0.000   0.000  -5.477
 total augmentation occupancy for first ion, spin component:           1
  3.758  -1.099  -0.000  -0.000  -0.000   0.000  -0.000   0.000
 -1.099   0.348  -0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.000  -0.000   3.546  -0.000   0.000  -1.023   0.000  -0.000
 -0.000  -0.000  -0.000   3.546  -0.000   0.000  -1.023   0.000
 -0.000  -0.000   0.000  -0.000   3.546  -0.000   0.000  -1.023
  0.000   0.000  -1.023   0.000  -0.000   0.309  -0.000   0.000
 -0.000   0.000   0.000  -1.023   0.000  -0.000   0.309  -0.000
  0.000   0.000  -0.000   0.000  -1.023   0.000  -0.000   0.309


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


    CHARGE:  cpu time    0.0032: real time    0.0032
    FORLOC:  cpu time    0.0007: real time    0.0007
    FORNL :  cpu time    0.0156: real time    0.0156
    STRESS:  cpu time    0.0211: real time    0.0211
    FORCOR:  cpu time    0.0052: real time    0.0052
    FORHAR:  cpu time    0.0011: real time    0.0014
    MIXING:  cpu time    0.0002: real time    0.0002
    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    29.85653    29.85653    29.85653
  Ewald    -119.10030  -119.10030  -119.10030    -0.00000    -0.00000     0.00000
  Hartree    16.76453    16.76453    16.76453     0.00000     0.00000     0.00000
  E(xc)     -32.18145   -32.18145   -32.18145     0.00000     0.00000     0.00000
  Local     -16.01730   -16.01730   -16.01730     0.00001     0.00001     0.00001
  n-local   -15.61179   -15.61179   -16.30315    -0.57922     0.13677    -0.13677
  augment     1.11690     1.11690     1.11690    -0.00001    -0.00001    -0.00001
  Kinetic   136.81549   136.81549   133.48249     5.85413    -2.34847     2.34846
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.30116     0.30116     0.30116     0.00000     0.00000     0.00000
  in kB      40.48453    40.48453    40.48453     0.00000     0.00000     0.00000
  external pressure =       40.48 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :       11.92
      direct lattice vectors                 reciprocal lattice vectors
     0.000000000  1.813001000  1.813001000    -0.275785838  0.275785838  0.275785838
     1.813001000  0.000000000  1.813001000     0.275785838 -0.275785838  0.275785838
     1.813001000  1.813001000  0.000000000     0.275785838  0.275785838 -0.275785838

  length of vectors
     2.563970603  2.563970603  2.563970603     0.477675083  0.477675083  0.477675083


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.263E-07 -.263E-07 -.768E-07   -.361E-14 0.574E-14 -.940E-14   -.874E-16 0.975E-17 0.430E-16   -.167E-07 -.167E-07 -.167E-07
   -.596E-08 -.596E-08 -.193E-08   0.363E-14 -.593E-14 0.956E-14   0.810E-17 -.577E-17 0.757E-17   -.966E-08 -.966E-08 -.966E-08
 -----------------------------------------------------------------------------------------------
   -.322E-07 -.322E-07 -.787E-07   0.264E-16 -.184E-15 0.162E-15   -.793E-16 0.398E-17 0.506E-16   -.264E-07 -.264E-07 -.264E-07
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000        -0.000000     -0.000000     -0.000000
      2.71950      2.71950      2.71950         0.000000      0.000000      0.000000
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -17.00202314 eV

  energy  without entropy=      -17.00202314  energy(sigma->0) =      -17.00202314
  enthalpy is  TOTEN    =       -17.00201570 eV   P V=        0.00000744



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


    POTLOK:  cpu time    0.0053: real time    0.0053


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




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


    WAVPRE:  cpu time    0.0034: real time    0.0037
    FEWALD:  cpu time    0.0002: real time    0.0002
    GENKIN:  cpu time    0.0004: real time    0.0004
    ORTHCH:  cpu time    0.0137: real time    0.0137
     LOOP+:  cpu time    3.1160: real time    3.1549


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


    POTLOK:  cpu time    0.0049: real time    0.0049
    SETDIJ:  cpu time    0.0006: real time    0.0006
     EDDAV:  cpu time    0.2403: real time    0.2403
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0016: real time    0.0016
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.2477: real time    0.2477

 eigenvalue-minimisations  :  2184
 total energy-change (2. order) :-0.1359750E-02  (-0.3320709E-03)
 number of electron       7.9999999 magnetization 
 augmentation part        0.2494787 magnetization 

 Broyden mixing:
  rms(total) = 0.13116E-01    rms(broyden)= 0.13108E-01
  rms(prec ) = 0.44035E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        29.72677847
  Ewald energy   TEWEN  =      -356.78240580
  -Hartree energ DENC   =       -50.22057769
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.89834496
  PAW double counting   =       865.99771187     -866.72042509
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        -3.60809905
  atomic energy  EATOM  =       335.70528947
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -17.00338285 eV

  energy without entropy =      -17.00338285  energy(sigma->0) =      -17.00338285


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




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


    POTLOK:  cpu time    0.0047: real time    0.0047
    SETDIJ:  cpu time    0.0006: real time    0.0006
     EDDAV:  cpu time    0.2635: real time    0.2635
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0016: real time    0.0016
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.2707: real time    0.2707

 eigenvalue-minimisations  :  2440
 total energy-change (2. order) : 0.2963458E-03  (-0.8769724E-04)
 number of electron       7.9999999 magnetization 
 augmentation part        0.2487255 magnetization 

 Broyden mixing:
  rms(total) = 0.32153E-02    rms(broyden)= 0.32150E-02
  rms(prec ) = 0.94302E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1899
  1.1899

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        29.72677847
  Ewald energy   TEWEN  =      -356.78240580
  -Hartree energ DENC   =       -50.36462931
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.90926557
  PAW double counting   =       863.25659965     -863.97904648
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        -3.47493809
  atomic energy  EATOM  =       335.70528947
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -17.00308650 eV

  energy without entropy =      -17.00308650  energy(sigma->0) =      -17.00308650


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




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


    POTLOK:  cpu time    0.0047: real time    0.0047
    SETDIJ:  cpu time    0.0006: real time    0.0006
     EDDAV:  cpu time    0.2905: real time    0.2905
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0017: real time    0.0017
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.2978: real time    0.2978

 eigenvalue-minimisations  :  2280
 total energy-change (2. order) : 0.1511275E-04  (-0.8814488E-06)
 number of electron       7.9999999 magnetization 
 augmentation part        0.2486624 magnetization 

 Broyden mixing:
  rms(total) = 0.14573E-02    rms(broyden)= 0.14572E-02
  rms(prec ) = 0.43755E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4833
  1.1037  1.8630

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        29.72677847
  Ewald energy   TEWEN  =      -356.78240580
  -Hartree energ DENC   =       -50.39087541
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.91110758
  PAW double counting   =       861.71337870     -862.43478114
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        -3.45156328
  atomic energy  EATOM  =       335.70528947
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -17.00307139 eV

  energy without entropy =      -17.00307139  energy(sigma->0) =      -17.00307139


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




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


    POTLOK:  cpu time    0.0047: real time    0.0047
    SETDIJ:  cpu time    0.0006: real time    0.0006
     EDDAV:  cpu time    0.2479: real time    0.2479
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0016: real time    0.0016
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.2551: real time    0.2551

 eigenvalue-minimisations  :  2288
 total energy-change (2. order) : 0.4932918E-05  (-0.2170428E-06)
 number of electron       7.9999999 magnetization 
 augmentation part        0.2486703 magnetization 

 Broyden mixing:
  rms(total) = 0.42315E-03    rms(broyden)= 0.42309E-03
  rms(prec ) = 0.46628E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6665
  1.0854  2.2931  1.6211

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        29.72677847
  Ewald energy   TEWEN  =      -356.78240580
  -Hartree energ DENC   =       -50.40567462
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.91206262
  PAW double counting   =       860.46138395     -861.18153212
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        -3.43896843
  atomic energy  EATOM  =       335.70528947
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -17.00306646 eV

  energy without entropy =      -17.00306646  energy(sigma->0) =      -17.00306646


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




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


    POTLOK:  cpu time    0.0047: real time    0.0047
    SETDIJ:  cpu time    0.0006: real time    0.0006
     EDDAV:  cpu time    0.1776: real time    0.1776
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.1830: real time    0.1830

 eigenvalue-minimisations  :  1296
 total energy-change (2. order) : 0.1339178E-06  (-0.7387374E-09)
 number of electron       7.9999999 magnetization 
 augmentation part        0.2486703 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        29.72677847
  Ewald energy   TEWEN  =      -356.78240580
  -Hartree energ DENC   =       -50.40611990
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.91208349
  PAW double counting   =       860.52051157     -861.24050591
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        -3.43869772
  atomic energy  EATOM  =       335.70528947
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -17.00306632 eV

  energy without entropy =      -17.00306632  energy(sigma->0) =      -17.00306632


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




 average (electrostatic) potential at core
  the test charge radii are     0.7672  0.7089
  (the norm of the test charge is              1.0000)
       1 -24.6504       2 -60.3128
 
 
 
 E-fermi :   8.1217     XC(G=0): -12.7248     alpha+bet :-16.5301

 Fermi energy:         8.1217472951

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -12.7704      2.00000
      2       7.3565      2.00000
      3       7.3565      2.00000
      4       7.3565      2.00000
      5      16.0188      0.00000
      6      16.0188      0.00000
      7      16.0188      0.00000
      8      17.4609      0.00000
      9      31.7599      0.00000
     10      34.8646      0.00000
     11      34.8646      0.00000
     12      35.4617      0.00000
     13      35.4617      0.00000
     14      35.4617      0.00000
     15      42.6452      0.00000
     16      53.9082      0.00000
     17      53.9082      0.00000
     18      53.9082      0.00000
     19      74.6715      0.00000
     20      74.6715      0.00000
     21      74.6715      0.00000
     22      78.7504      0.00000
     23      78.7504      0.00000
     24      80.9071      0.00000
     25      80.9071      0.00000
     26      80.9071      0.00000
     27      85.9926      0.00000
     28      85.9926      0.00000
     29      85.9926      0.00000
     30      92.2135      0.00000
     31     105.3255      0.00000
     32     105.3255      0.00000
     33     105.3255      0.00000
     34     109.6584      0.00000
     35     109.6584      0.00000
     36     110.6687      0.00000
     37     110.6687      0.00000
     38     110.6687      0.00000
     39     112.7670      0.00000
     40     112.7670      0.00000
     41     114.6334      0.00000
     42     114.6334      0.00000
     43     114.6334      0.00000
     44     115.5538      0.00000
     45     115.5538      0.00000
     46     115.5538      0.00000
     47     116.3680      0.00000
     48     116.7072      0.00000
     49     116.7072      0.00000
     50     116.7072      0.00000
     51     124.0903      0.00000
     52     125.9988      0.00000
     53     125.9988      0.00000
     54     125.9988      0.00000
     55     126.6517      0.00000
     56     126.6517      0.00000
     57     126.6517      0.00000
     58     130.5599      0.00000
     59     141.8485      0.00000
     60     164.8382      0.00000
     61     164.8382      0.00000
     62     164.8382      0.00000
     63     169.6266      0.00000
     64     169.6266      0.00000
     65     176.0027      0.00000
     66     178.3782      0.00000
     67     178.3782      0.00000
     68     178.3782      0.00000
     69     188.4924      0.00000
     70     188.4925      0.00000
     71     188.4925      0.00000
     72     197.7005      0.00000
     73     197.7005      0.00000
     74     197.7005      0.00000
     75     198.4266      0.00000
     76     198.4266      0.00000
     77     198.8541      0.00000
     78     198.8541      0.00000
     79     198.8541      0.00000
     80     203.4138      0.00000
     81     203.4138      0.00000
     82     203.4138      0.00000
     83     204.2869      0.00000
     84     204.2869      0.00000
     85     204.2869      0.00000
     86     205.1071      0.00000
     87     205.1071      0.00000
     88     209.3459      0.00000
     89     212.2476      0.00000
     90     212.2476      0.00000
     91     212.2476      0.00000
     92     213.7197      0.00000
     93     213.7197      0.00000
     94     215.7360      0.00000
     95     216.7973      0.00000
     96     216.7973      0.00000
     97     216.7973      0.00000
     98     217.7494      0.00000
     99     217.7494      0.00000
    100     217.7494      0.00000
    101     218.2169      0.00000
    102     218.2169      0.00000
    103     218.2169      0.00000
    104     219.3113      0.00000
    105     219.3113      0.00000
    106     219.3113      0.00000
    107     220.5130      0.00000
    108     220.8820      0.00000
    109     220.8820      0.00000
    110     220.8820      0.00000
    111     220.9966      0.00000
    112     220.9966      0.00000
    113     238.7211      0.00000
    114     248.5163      0.00000
    115     248.5163      0.00000
    116     248.5163      0.00000
    117     255.4658      0.00000
    118     256.4289      0.00000
    119     256.4289      0.00000
    120     256.4289      0.00000
    121     260.1159      0.00000
    122     260.1159      0.00000
    123     260.1160      0.00000
    124     261.2234      0.00000
    125     261.2272      0.00000
    126     261.2630      0.00000
    127     261.4653      0.00000
    128     261.4909      0.00000

 k-point     2 :       0.2500    0.0000   -0.0000
  band No.  band energies     occupation 
      1     -11.3041      2.00000
      2       1.8945      2.00000
      3       6.2315      2.00000
      4       6.2315      2.00000
      5      16.7973      0.00000
      6      17.5316      0.00000
      7      17.5316      0.00000
      8      20.7287      0.00000
      9      30.5438      0.00000
     10      30.7317      0.00000
     11      30.7317      0.00000
     12      34.8575      0.00000
     13      46.1699      0.00000
     14      46.1699      0.00000
     15      50.3915      0.00000
     16      50.3915      0.00000
     17      50.7018      0.00000
     18      52.0728      0.00000
     19      65.7894      0.00000
     20      65.7894      0.00000
     21      75.4621      0.00000
     22      77.1028      0.00000
     23      77.1028      0.00000
     24      81.8340      0.00000
     25      81.8340      0.00000
     26      82.8088      0.00000
     27      83.7085      0.00000
     28      88.1572      0.00000
     29      89.1899      0.00000
     30      89.1899      0.00000
     31      97.3502      0.00000
     32      98.4233      0.00000
     33      98.4233      0.00000
     34     100.9973      0.00000
     35     100.9973      0.00000
     36     101.5037      0.00000
     37     104.6170      0.00000
     38     104.6170      0.00000
     39     105.7721      0.00000
     40     112.2863      0.00000
     41     112.2863      0.00000
     42     112.8597      0.00000
     43     114.9736      0.00000
     44     121.4148      0.00000
     45     121.4148      0.00000
     46     123.8095      0.00000
     47     124.2403      0.00000
     48     124.2403      0.00000
     49     131.5969      0.00000
     50     131.5969      0.00000
     51     131.9639      0.00000
     52     134.5991      0.00000
     53     135.2558      0.00000
     54     140.2165      0.00000
     55     140.2165      0.00000
     56     140.9200      0.00000
     57     144.3798      0.00000
     58     144.3798      0.00000
     59     147.3258      0.00000
     60     147.3258      0.00000
     61     153.2613      0.00000
     62     160.6793      0.00000
     63     160.6793      0.00000
     64     160.7897      0.00000
     65     162.3256      0.00000
     66     168.4080      0.00000
     67     168.4080      0.00000
     68     176.8117      0.00000
     69     180.1720      0.00000
     70     180.1720      0.00000
     71     185.4982      0.00000
     72     186.1334      0.00000
     73     186.8872      0.00000
     74     186.8872      0.00000
     75     187.4578      0.00000
     76     187.4578      0.00000
     77     190.9951      0.00000
     78     190.9951      0.00000
     79     195.2585      0.00000
     80     195.4449      0.00000
     81     195.4449      0.00000
     82     196.3532      0.00000
     83     199.6007      0.00000
     84     199.6007      0.00000
     85     202.8673      0.00000
     86     206.8790      0.00000
     87     206.8790      0.00000
     88     206.9224      0.00000
     89     207.2581      0.00000
     90     210.2849      0.00000
     91     210.9181      0.00000
     92     210.9181      0.00000
     93     214.4837      0.00000
     94     214.4837      0.00000
     95     214.7786      0.00000
     96     218.0246      0.00000
     97     218.0246      0.00000
     98     218.1791      0.00000
     99     226.2447      0.00000
    100     226.2447      0.00000
    101     229.0455      0.00000
    102     229.6661      0.00000
    103     229.6661      0.00000
    104     231.8171      0.00000
    105     232.0583      0.00000
    106     232.0583      0.00000
    107     232.1699      0.00000
    108     234.4229      0.00000
    109     234.4229      0.00000
    110     238.6195      0.00000
    111     240.7645      0.00000
    112     240.8690      0.00000
    113     240.8690      0.00000
    114     242.5133      0.00000
    115     242.5133      0.00000
    116     245.9150      0.00000
    117     248.9779      0.00000
    118     251.7194      0.00000
    119     251.7194      0.00000
    120     254.1108      0.00000
    121     255.1691      0.00000
    122     256.4242      0.00000
    123     256.4242      0.00000
    124     257.1645      0.00000
    125     257.1645      0.00000
    126     258.9758      0.00000
    127     259.2711      0.00000
    128     259.2711      0.00000

 k-point     3 :       0.5000    0.0000   -0.0000
  band No.  band energies     occupation 
      1      -8.5962      2.00000
      2      -3.2747      2.00000
      3       5.4232      2.00000
      4       5.4232      2.00000
      5      17.2662      0.00000
      6      17.9050      0.00000
      7      17.9050      0.00000
      8      22.4494      0.00000
      9      30.5510      0.00000
     10      33.7828      0.00000
     11      33.9825      0.00000
     12      33.9825      0.00000
     13      42.0674      0.00000
     14      42.0674      0.00000
     15      53.0823      0.00000
     16      59.2048      0.00000
     17      59.2048      0.00000
     18      63.9519      0.00000
     19      64.7208      0.00000
     20      64.7208      0.00000
     21      67.2248      0.00000
     22      67.2248      0.00000
     23      69.8680      0.00000
     24      71.8013      0.00000
     25      80.2932      0.00000
     26      80.2932      0.00000
     27      83.0114      0.00000
     28      83.0114      0.00000
     29      86.3637      0.00000
     30      87.3750      0.00000
     31      91.4581      0.00000
     32      91.4581      0.00000
     33      93.7034      0.00000
     34      94.9938      0.00000
     35     102.5212      0.00000
     36     102.5212      0.00000
     37     107.7998      0.00000
     38     109.7704      0.00000
     39     109.7704      0.00000
     40     111.2271      0.00000
     41     117.5978      0.00000
     42     120.7420      0.00000
     43     126.9692      0.00000
     44     126.9692      0.00000
     45     129.3924      0.00000
     46     129.3924      0.00000
     47     132.0971      0.00000
     48     132.0971      0.00000
     49     133.0857      0.00000
     50     133.0857      0.00000
     51     134.4059      0.00000
     52     138.8059      0.00000
     53     140.9122      0.00000
     54     140.9122      0.00000
     55     145.2663      0.00000
     56     147.2797      0.00000
     57     147.2797      0.00000
     58     154.1600      0.00000
     59     154.1600      0.00000
     60     154.6515      0.00000
     61     154.6515      0.00000
     62     158.4918      0.00000
     63     158.8389      0.00000
     64     159.5417      0.00000
     65     160.9699      0.00000
     66     160.9699      0.00000
     67     162.0431      0.00000
     68     162.1335      0.00000
     69     162.1335      0.00000
     70     164.3044      0.00000
     71     170.4844      0.00000
     72     178.1675      0.00000
     73     178.1675      0.00000
     74     178.8796      0.00000
     75     179.2873      0.00000
     76     179.2873      0.00000
     77     184.5182      0.00000
     78     184.5182      0.00000
     79     192.4248      0.00000
     80     192.4248      0.00000
     81     194.9955      0.00000
     82     198.5916      0.00000
     83     198.5916      0.00000
     84     200.1353      0.00000
     85     200.8317      0.00000
     86     205.0859      0.00000
     87     205.6611      0.00000
     88     205.6611      0.00000
     89     206.1551      0.00000
     90     211.8836      0.00000
     91     214.1736      0.00000
     92     214.1736      0.00000
     93     216.8230      0.00000
     94     221.2546      0.00000
     95     221.2546      0.00000
     96     222.5854      0.00000
     97     222.5854      0.00000
     98     222.8480      0.00000
     99     223.3207      0.00000
    100     223.4344      0.00000
    101     223.4344      0.00000
    102     224.9496      0.00000
    103     224.9496      0.00000
    104     225.6171      0.00000
    105     225.7425      0.00000
    106     226.2553      0.00000
    107     226.2553      0.00000
    108     237.4048      0.00000
    109     242.7157      0.00000
    110     242.7157      0.00000
    111     243.7259      0.00000
    112     246.0718      0.00000
    113     246.0718      0.00000
    114     249.0472      0.00000
    115     249.0472      0.00000
    116     249.1196      0.00000
    117     249.3090      0.00000
    118     249.3927      0.00000
    119     249.3927      0.00000
    120     252.6334      0.00000
    121     260.6259      0.00000
    122     261.3128      0.00000
    123     261.3128      0.00000
    124     263.3366      0.00000
    125     264.5887      0.00000
    126     264.5888      0.00000
    127     265.3750      0.00000
    128     265.4024      0.00000

 k-point     4 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1     -10.8235      2.00000
      2       3.3735      2.00000
      3       4.3599      2.00000
      4       4.3599      2.00000
      5      14.0120      0.00000
      6      18.7141      0.00000
      7      20.6050      0.00000
      8      20.6050      0.00000
      9      25.4210      0.00000
     10      34.1354      0.00000
     11      37.6864      0.00000
     12      40.4403      0.00000
     13      40.4403      0.00000
     14      43.0843      0.00000
     15      48.5018      0.00000
     16      48.5018      0.00000
     17      52.4460      0.00000
     18      58.4760      0.00000
     19      60.2288      0.00000
     20      70.3929      0.00000
     21      70.3929      0.00000
     22      75.9248      0.00000
     23      76.4362      0.00000
     24      76.4362      0.00000
     25      77.7790      0.00000
     26      79.6947      0.00000
     27      86.0893      0.00000
     28      89.4868      0.00000
     29      89.4868      0.00000
     30      96.8428      0.00000
     31      98.2107      0.00000
     32      98.2107      0.00000
     33      99.4860      0.00000
     34     101.0460      0.00000
     35     102.1543      0.00000
     36     104.8797      0.00000
     37     104.8797      0.00000
     38     105.1367      0.00000
     39     107.0496      0.00000
     40     109.4425      0.00000
     41     109.4425      0.00000
     42     110.2754      0.00000
     43     114.8953      0.00000
     44     118.1026      0.00000
     45     118.1026      0.00000
     46     123.9752      0.00000
     47     127.5021      0.00000
     48     127.6230      0.00000
     49     127.6230      0.00000
     50     127.7190      0.00000
     51     129.2506      0.00000
     52     134.0542      0.00000
     53     137.2531      0.00000
     54     144.7064      0.00000
     55     145.1840      0.00000
     56     145.1840      0.00000
     57     151.0854      0.00000
     58     154.5002      0.00000
     59     154.6850      0.00000
     60     154.6850      0.00000
     61     155.4797      0.00000
     62     155.4797      0.00000
     63     165.4227      0.00000
     64     165.4227      0.00000
     65     166.0388      0.00000
     66     167.5843      0.00000
     67     171.4607      0.00000
     68     171.9976      0.00000
     69     173.1086      0.00000
     70     173.1086      0.00000
     71     174.2320      0.00000
     72     175.5863      0.00000
     73     177.6419      0.00000
     74     177.6419      0.00000
     75     180.3452      0.00000
     76     181.9192      0.00000
     77     187.0995      0.00000
     78     187.0995      0.00000
     79     192.8433      0.00000
     80     194.2396      0.00000
     81     194.2396      0.00000
     82     195.4843      0.00000
     83     196.4153      0.00000
     84     198.6920      0.00000
     85     203.5869      0.00000
     86     203.5869      0.00000
     87     208.2220      0.00000
     88     213.8652      0.00000
     89     215.4213      0.00000
     90     215.4213      0.00000
     91     216.9457      0.00000
     92     218.4324      0.00000
     93     218.4324      0.00000
     94     218.6049      0.00000
     95     218.8709      0.00000
     96     219.5489      0.00000
     97     221.2685      0.00000
     98     223.3927      0.00000
     99     223.3927      0.00000
    100     223.8651      0.00000
    101     226.4628      0.00000
    102     229.7946      0.00000
    103     229.7946      0.00000
    104     231.3156      0.00000
    105     232.4826      0.00000
    106     234.7434      0.00000
    107     234.7434      0.00000
    108     236.0414      0.00000
    109     238.5999      0.00000
    110     238.8759      0.00000
    111     239.3301      0.00000
    112     239.3301      0.00000
    113     241.2110      0.00000
    114     241.5897      0.00000
    115     241.5897      0.00000
    116     242.1711      0.00000
    117     242.3199      0.00000
    118     243.6243      0.00000
    119     243.6243      0.00000
    120     245.4361      0.00000
    121     246.9126      0.00000
    122     246.9152      0.00000
    123     246.9152      0.00000
    124     248.0944      0.00000
    125     252.7674      0.00000
    126     260.7267      0.00000
    127     263.9186      0.00000
    128     263.9186      0.00000

 k-point     5 :       0.5000    0.2500   -0.0000
  band No.  band energies     occupation 
      1      -8.1561      2.00000
      2      -1.3506      2.00000
      3       2.2208      2.00000
      4       3.7202      2.00000
      5      14.7750      0.00000
      6      20.2704      0.00000
      7      21.6175      0.00000
      8      21.7180      0.00000
      9      27.0698      0.00000
     10      33.4707      0.00000
     11      35.6951      0.00000
     12      39.2131      0.00000
     13      43.9899      0.00000
     14      48.5378      0.00000
     15      51.6165      0.00000
     16      53.2746      0.00000
     17      58.2173      0.00000
     18      58.3425      0.00000
     19      59.6600      0.00000
     20      64.7527      0.00000
     21      66.7411      0.00000
     22      68.3353      0.00000
     23      71.2562      0.00000
     24      73.5168      0.00000
     25      75.5036      0.00000
     26      79.7486      0.00000
     27      81.3811      0.00000
     28      83.6967      0.00000
     29      86.1837      0.00000
     30      86.9489      0.00000
     31      92.4048      0.00000
     32      95.7228      0.00000
     33      97.8218      0.00000
     34      97.9520      0.00000
     35     101.9163      0.00000
     36     105.0153      0.00000
     37     106.4650      0.00000
     38     112.8034      0.00000
     39     113.6545      0.00000
     40     114.9948      0.00000
     41     115.7404      0.00000
     42     117.5920      0.00000
     43     121.1159      0.00000
     44     121.2500      0.00000
     45     125.0814      0.00000
     46     126.2372      0.00000
     47     128.5103      0.00000
     48     130.7936      0.00000
     49     131.8547      0.00000
     50     132.4325      0.00000
     51     139.0834      0.00000
     52     139.5754      0.00000
     53     143.0416      0.00000
     54     145.9742      0.00000
     55     148.2625      0.00000
     56     150.0648      0.00000
     57     150.7850      0.00000
     58     152.4298      0.00000
     59     153.8455      0.00000
     60     155.2521      0.00000
     61     156.9960      0.00000
     62     159.2586      0.00000
     63     159.7227      0.00000
     64     160.9542      0.00000
     65     161.2519      0.00000
     66     163.8400      0.00000
     67     164.0990      0.00000
     68     166.1698      0.00000
     69     170.4546      0.00000
     70     171.5157      0.00000
     71     172.0144      0.00000
     72     173.3846      0.00000
     73     175.6753      0.00000
     74     177.4124      0.00000
     75     179.1994      0.00000
     76     181.9492      0.00000
     77     183.8721      0.00000
     78     186.3795      0.00000
     79     187.0382      0.00000
     80     189.6781      0.00000
     81     190.7107      0.00000
     82     194.3437      0.00000
     83     195.8365      0.00000
     84     196.2410      0.00000
     85     197.8941      0.00000
     86     198.2512      0.00000
     87     199.5915      0.00000
     88     201.3158      0.00000
     89     205.6435      0.00000
     90     206.0778      0.00000
     91     206.4504      0.00000
     92     210.2909      0.00000
     93     211.9009      0.00000
     94     214.4190      0.00000
     95     216.2093      0.00000
     96     218.7730      0.00000
     97     219.0002      0.00000
     98     219.8400      0.00000
     99     220.4971      0.00000
    100     223.2666      0.00000
    101     225.0034      0.00000
    102     225.9461      0.00000
    103     228.1532      0.00000
    104     228.8116      0.00000
    105     229.8363      0.00000
    106     233.9226      0.00000
    107     236.4011      0.00000
    108     238.5063      0.00000
    109     239.2390      0.00000
    110     241.4925      0.00000
    111     243.1164      0.00000
    112     244.0797      0.00000
    113     245.9400      0.00000
    114     249.4790      0.00000
    115     250.4709      0.00000
    116     251.2223      0.00000
    117     252.1248      0.00000
    118     253.4141      0.00000
    119     253.8476      0.00000
    120     257.0491      0.00000
    121     257.7963      0.00000
    122     262.1094      0.00000
    123     262.2168      0.00000
    124     263.4539      0.00000
    125     264.9307      0.00000
    126     264.9791      0.00000
    127     266.3008      0.00000
    128     268.4207      0.00000

 k-point     6 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.1446      2.00000
      2      -0.1896      2.00000
      3       1.7838      2.00000
      4       5.2713      2.00000
      5      16.9275      0.00000
      6      19.3434      0.00000
      7      20.0284      0.00000
      8      21.6517      0.00000
      9      28.5993      0.00000
     10      29.1986      0.00000
     11      33.7853      0.00000
     12      40.8723      0.00000
     13      43.9893      0.00000
     14      49.0445      0.00000
     15      49.0799      0.00000
     16      50.4389      0.00000
     17      58.8003      0.00000
     18      60.4745      0.00000
     19      62.0725      0.00000
     20      64.1333      0.00000
     21      67.4154      0.00000
     22      70.6709      0.00000
     23      73.6206      0.00000
     24      74.0764      0.00000
     25      75.4559      0.00000
     26      78.3532      0.00000
     27      84.3765      0.00000
     28      85.6690      0.00000
     29      86.4076      0.00000
     30      89.2807      0.00000
     31      94.4002      0.00000
     32      95.4475      0.00000
     33      96.3407      0.00000
     34      98.5221      0.00000
     35      99.2730      0.00000
     36     103.5440      0.00000
     37     106.0355      0.00000
     38     107.2543      0.00000
     39     108.2804      0.00000
     40     114.2986      0.00000
     41     118.2185      0.00000
     42     119.1743      0.00000
     43     121.4011      0.00000
     44     123.9151      0.00000
     45     125.8149      0.00000
     46     127.3417      0.00000
     47     128.2979      0.00000
     48     130.6945      0.00000
     49     133.0043      0.00000
     50     134.6140      0.00000
     51     136.8418      0.00000
     52     139.3892      0.00000
     53     140.1641      0.00000
     54     141.4544      0.00000
     55     142.7347      0.00000
     56     143.3523      0.00000
     57     148.5705      0.00000
     58     150.3299      0.00000
     59     152.7454      0.00000
     60     153.5382      0.00000
     61     155.4814      0.00000
     62     160.2121      0.00000
     63     161.0032      0.00000
     64     161.4339      0.00000
     65     161.8162      0.00000
     66     164.1508      0.00000
     67     165.2387      0.00000
     68     170.3775      0.00000
     69     172.5019      0.00000
     70     172.7403      0.00000
     71     173.2146      0.00000
     72     176.7046      0.00000
     73     177.1864      0.00000
     74     178.3188      0.00000
     75     181.3328      0.00000
     76     183.4874      0.00000
     77     185.7399      0.00000
     78     185.9832      0.00000
     79     188.0848      0.00000
     80     190.0199      0.00000
     81     192.8012      0.00000
     82     193.5750      0.00000
     83     195.3619      0.00000
     84     197.6200      0.00000
     85     198.1772      0.00000
     86     199.7311      0.00000
     87     200.5293      0.00000
     88     201.5347      0.00000
     89     203.8876      0.00000
     90     204.1459      0.00000
     91     210.5335      0.00000
     92     210.9958      0.00000
     93     212.9020      0.00000
     94     217.1739      0.00000
     95     218.5390      0.00000
     96     220.3006      0.00000
     97     222.6666      0.00000
     98     225.6435      0.00000
     99     226.2901      0.00000
    100     226.9566      0.00000
    101     228.2309      0.00000
    102     231.0921      0.00000
    103     232.1647      0.00000
    104     232.4179      0.00000
    105     233.3700      0.00000
    106     233.8163      0.00000
    107     234.3369      0.00000
    108     237.9657      0.00000
    109     239.6797      0.00000
    110     241.1204      0.00000
    111     241.9094      0.00000
    112     242.8190      0.00000
    113     244.2203      0.00000
    114     244.6008      0.00000
    115     244.9594      0.00000
    116     247.1627      0.00000
    117     248.3308      0.00000
    118     251.8293      0.00000
    119     254.9972      0.00000
    120     255.0020      0.00000
    121     256.0685      0.00000
    122     256.4494      0.00000
    123     256.9552      0.00000
    124     257.2530      0.00000
    125     259.0597      0.00000
    126     263.0881      0.00000
    127     263.7489      0.00000
    128     264.5358      0.00000

 k-point     7 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -7.2405      2.00000
      2      -1.5266      2.00000
      3       2.4807      2.00000
      4       2.4807      2.00000
      5      11.7187      0.00000
      6      16.4203      0.00000
      7      25.0324      0.00000
      8      25.0324      0.00000
      9      27.9109      0.00000
     10      34.2182      0.00000
     11      40.6662      0.00000
     12      40.6662      0.00000
     13      45.7597      0.00000
     14      46.5531      0.00000
     15      54.1900      0.00000
     16      55.9659      0.00000
     17      55.9659      0.00000
     18      56.8876      0.00000
     19      57.2575      0.00000
     20      57.2575      0.00000
     21      57.7477      0.00000
     22      64.4460      0.00000
     23      74.2244      0.00000
     24      74.2244      0.00000
     25      80.0893      0.00000
     26      80.0893      0.00000
     27      82.9363      0.00000
     28      84.1216      0.00000
     29      88.0787      0.00000
     30      90.0506      0.00000
     31      94.6072      0.00000
     32     100.2111      0.00000
     33     100.7233      0.00000
     34     100.8847      0.00000
     35     100.8847      0.00000
     36     102.8348      0.00000
     37     103.2981      0.00000
     38     103.2981      0.00000
     39     105.0663      0.00000
     40     106.4837      0.00000
     41     117.5003      0.00000
     42     119.8632      0.00000
     43     122.4850      0.00000
     44     122.4850      0.00000
     45     128.2053      0.00000
     46     128.2054      0.00000
     47     134.4421      0.00000
     48     135.0043      0.00000
     49     138.9595      0.00000
     50     138.9595      0.00000
     51     141.7010      0.00000
     52     141.7010      0.00000
     53     145.0893      0.00000
     54     145.5031      0.00000
     55     146.8474      0.00000
     56     147.9941      0.00000
     57     148.2109      0.00000
     58     148.2109      0.00000
     59     149.6589      0.00000
     60     149.6589      0.00000
     61     150.2082      0.00000
     62     150.3582      0.00000
     63     153.5931      0.00000
     64     159.5580      0.00000
     65     173.4101      0.00000
     66     173.4950      0.00000
     67     173.4950      0.00000
     68     175.9677      0.00000
     69     177.1787      0.00000
     70     177.1787      0.00000
     71     178.6071      0.00000
     72     178.6071      0.00000
     73     179.5238      0.00000
     74     179.9659      0.00000
     75     180.4429      0.00000
     76     181.2509      0.00000
     77     181.2509      0.00000
     78     182.7571      0.00000
     79     185.6017      0.00000
     80     186.6830      0.00000
     81     187.8323      0.00000
     82     187.8323      0.00000
     83     189.0398      0.00000
     84     189.4480      0.00000
     85     192.3743      0.00000
     86     192.9014      0.00000
     87     195.5290      0.00000
     88     195.5290      0.00000
     89     195.7539      0.00000
     90     195.7539      0.00000
     91     198.8158      0.00000
     92     201.7607      0.00000
     93     211.7710      0.00000
     94     211.7710      0.00000
     95     222.2831      0.00000
     96     222.3884      0.00000
     97     222.3884      0.00000
     98     223.6502      0.00000
     99     226.2545      0.00000
    100     226.5844      0.00000
    101     226.5844      0.00000
    102     227.6673      0.00000
    103     227.9340      0.00000
    104     227.9340      0.00000
    105     228.3707      0.00000
    106     228.6988      0.00000
    107     229.3640      0.00000
    108     231.5511      0.00000
    109     239.0392      0.00000
    110     239.0392      0.00000
    111     239.6150      0.00000
    112     240.0231      0.00000
    113     240.4398      0.00000
    114     240.4398      0.00000
    115     243.6742      0.00000
    116     244.1297      0.00000
    117     260.6431      0.00000
    118     264.0461      0.00000
    119     264.0461      0.00000
    120     266.8507      0.00000
    121     267.2951      0.00000
    122     268.2431      0.00000
    123     268.2431      0.00000
    124     270.6141      0.00000
    125     273.7977      0.00000
    126     274.2062      0.00000
    127     277.7344      0.00000
    128     277.7344      0.00000

 k-point     8 :      -0.2500    0.2500    0.5000
  band No.  band energies     occupation 
      1      -6.9352      2.00000
      2      -0.2235      2.00000
      3       0.4455      2.00000
      4       0.8885      2.00000
      5      16.8549      0.00000
      6      20.4267      0.00000
      7      21.6836      0.00000
      8      21.7723      0.00000
      9      26.4442      0.00000
     10      32.6151      0.00000
     11      36.6007      0.00000
     12      40.3354      0.00000
     13      49.9516      0.00000
     14      50.5883      0.00000
     15      51.1555      0.00000
     16      53.5883      0.00000
     17      55.1442      0.00000
     18      56.8948      0.00000
     19      62.9422      0.00000
     20      63.5613      0.00000
     21      63.5893      0.00000
     22      64.8218      0.00000
     23      72.1311      0.00000
     24      74.5067      0.00000
     25      74.6491      0.00000
     26      75.6883      0.00000
     27      76.2191      0.00000
     28      79.8908      0.00000
     29      88.9591      0.00000
     30      91.6614      0.00000
     31      91.9645      0.00000
     32      92.5172      0.00000
     33      97.6923      0.00000
     34     100.5410      0.00000
     35     103.2400      0.00000
     36     105.2287      0.00000
     37     105.7470      0.00000
     38     106.7697      0.00000
     39     118.2085      0.00000
     40     119.6963      0.00000
     41     119.6986      0.00000
     42     120.8182      0.00000
     43     120.8293      0.00000
     44     123.4871      0.00000
     45     127.7191      0.00000
     46     128.3119      0.00000
     47     128.6325      0.00000
     48     128.7434      0.00000
     49     135.3518      0.00000
     50     136.7041      0.00000
     51     136.9072      0.00000
     52     138.5558      0.00000
     53     138.9845      0.00000
     54     140.2096      0.00000
     55     144.6060      0.00000
     56     146.3044      0.00000
     57     153.2004      0.00000
     58     153.5059      0.00000
     59     154.0409      0.00000
     60     154.6092      0.00000
     61     157.3382      0.00000
     62     158.8137      0.00000
     63     159.3623      0.00000
     64     160.2455      0.00000
     65     161.4774      0.00000
     66     161.5057      0.00000
     67     166.0467      0.00000
     68     168.8766      0.00000
     69     173.9088      0.00000
     70     175.1247      0.00000
     71     180.1542      0.00000
     72     181.6456      0.00000
     73     181.7044      0.00000
     74     181.7382      0.00000
     75     183.0346      0.00000
     76     183.2812      0.00000
     77     183.3906      0.00000
     78     183.4621      0.00000
     79     184.0698      0.00000
     80     184.2646      0.00000
     81     184.3777      0.00000
     82     185.6375      0.00000
     83     191.7596      0.00000
     84     193.9694      0.00000
     85     198.5526      0.00000
     86     199.5325      0.00000
     87     201.7732      0.00000
     88     202.0410      0.00000
     89     202.1056      0.00000
     90     203.0229      0.00000
     91     203.2038      0.00000
     92     205.6491      0.00000
     93     209.7817      0.00000
     94     210.7299      0.00000
     95     210.8313      0.00000
     96     211.4834      0.00000
     97     211.8011      0.00000
     98     211.8638      0.00000
     99     213.5726      0.00000
    100     215.3957      0.00000
    101     221.9651      0.00000
    102     223.8517      0.00000
    103     227.5941      0.00000
    104     227.7394      0.00000
    105     229.1627      0.00000
    106     229.3049      0.00000
    107     231.9812      0.00000
    108     233.7554      0.00000
    109     245.5046      0.00000
    110     246.8564      0.00000
    111     247.9191      0.00000
    112     250.7252      0.00000
    113     251.9631      0.00000
    114     252.0263      0.00000
    115     254.8695      0.00000
    116     255.3191      0.00000
    117     264.7680      0.00000
    118     265.1099      0.00000
    119     265.3733      0.00000
    120     268.2915      0.00000
    121     268.8743      0.00000
    122     269.0868      0.00000
    123     270.2288      0.00000
    124     270.3803      0.00000
    125     271.0521      0.00000
    126     271.6620      0.00000
    127     272.4218      0.00000
    128     272.6805      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  6.099   9.262  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
  9.262  14.056  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000  -2.017   0.000   0.000  -3.387   0.000   0.000
 -0.000  -0.000   0.000  -2.017   0.000   0.000  -3.387   0.000
 -0.000  -0.000   0.000   0.000  -2.017   0.000   0.000  -3.387
 -0.000  -0.000  -3.387   0.000   0.000  -5.485   0.000   0.000
 -0.000  -0.000   0.000  -3.387   0.000   0.000  -5.485   0.000
 -0.000  -0.000   0.000   0.000  -3.387   0.000   0.000  -5.485
 total augmentation occupancy for first ion, spin component:           1
  3.738  -1.091   0.000   0.000   0.000   0.000   0.000   0.000
 -1.091   0.344   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   3.523   0.000  -0.000  -1.015   0.000   0.000
  0.000   0.000  -0.000   3.523   0.000  -0.000  -1.015   0.000
  0.000   0.000   0.000   0.000   3.523   0.000   0.000  -1.015
  0.000   0.000  -1.015  -0.000   0.000   0.306  -0.000   0.000
  0.000   0.000   0.000  -1.015   0.000  -0.000   0.306   0.000
  0.000   0.000   0.000  -0.000  -1.015   0.000   0.000   0.306


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


    CHARGE:  cpu time    0.0017: real time    0.0017
    FORLOC:  cpu time    0.0006: real time    0.0006
    FORNL :  cpu time    0.0092: real time    0.0092
    STRESS:  cpu time    0.0265: real time    0.0265
    FORCOR:  cpu time    0.0104: real time    0.0104
    FORHAR:  cpu time    0.0019: real time    0.0019
    MIXING:  cpu time    0.0002: real time    0.0002
    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    29.72678    29.72678    29.72678
  Ewald    -118.92752  -118.92752  -118.92752    -0.00000    -0.00000     0.00000
  Hartree    16.80197    16.80197    16.80197     0.00000     0.00000     0.00000
  E(xc)     -32.15409   -32.15409   -32.15409     0.00000     0.00000     0.00000
  Local     -16.11503   -16.11503   -16.11503     0.00001     0.00001     0.00001
  n-local   -15.57406   -15.57406   -16.24566    -0.58682     0.14181    -0.14181
  augment     1.11700     1.11700     1.11700    -0.00001    -0.00001    -0.00001
  Kinetic   136.65223   136.65223   133.27855     5.85549    -2.35091     2.35091
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.17886     0.17886     0.17886     0.00000    -0.00000    -0.00000
  in kB      23.93938    23.93938    23.93938     0.00000    -0.00000    -0.00000
  external pressure =       23.94 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :       11.97
      direct lattice vectors                 reciprocal lattice vectors
     0.000000000  1.815635033  1.815635033    -0.275385742  0.275385742  0.275385742
     1.815635033  0.000000000  1.815635033     0.275385742 -0.275385742  0.275385742
     1.815635033  1.815635033 -0.000000000     0.275385742  0.275385742 -0.275385742

  length of vectors
     2.567695688  2.567695688  2.567695688     0.476982096  0.476982096  0.476982096


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.225E-07 -.225E-07 -.683E-07   -.315E-14 -.807E-15 -.467E-14   0.136E-15 0.947E-16 0.146E-15   0.103E-07 0.103E-07 0.103E-07
   -.591E-08 -.591E-08 -.201E-08   0.310E-14 0.138E-14 0.461E-14   0.119E-16 -.124E-16 -.117E-17   -.833E-08 -.833E-08 -.833E-08
 -----------------------------------------------------------------------------------------------
   -.284E-07 -.284E-07 -.703E-07   -.415E-16 0.572E-15 -.602E-16   0.148E-15 0.823E-16 0.145E-15   0.200E-08 0.200E-08 0.200E-08
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
     -0.00000     -0.00000     -0.00000         0.000000      0.000000      0.000000
      2.72345      2.72345      2.72345        -0.000000     -0.000000     -0.000000
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -17.00306632 eV

  energy  without entropy=      -17.00306632  energy(sigma->0) =      -17.00306632
  enthalpy is  TOTEN    =       -17.00305885 eV   P V=        0.00000747

 d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00]  d Energy = 0.1043156E-02-0.104E-02
 d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00]  d Ewald  =-0.5183542E+00 0.518E+00


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


    POTLOK:  cpu time    0.0053: real time    0.0053


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


 Steepest descent step on ions:
 trial-energy change:   -0.001043  1 .order   -0.001046   -0.001313   -0.000780
  (g-gl).g = 0.131E-02      g.g   = 0.131E-02  gl.gl    = 0.000E+00
 g(Force)  = 0.122E-47   g(Stress)= 0.131E-02 ortho     = 0.000E+00
 gamma     =   0.00000
 trial     =   1.00000
 opt step  =   2.46240  (harmonic =   2.46240) maximal distance =0.00000000
 next E    =   -17.003632   (d E  =  -0.00162)


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


    WAVPRE:  cpu time    0.0017: real time    0.0017
    FEWALD:  cpu time    0.0000: real time    0.0000
    GENKIN:  cpu time    0.0004: real time    0.0004
    ORTHCH:  cpu time    0.0094: real time    0.0094
     LOOP+:  cpu time    1.3241: real time    1.3241


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


    POTLOK:  cpu time    0.0048: real time    0.0048
    SETDIJ:  cpu time    0.0006: real time    0.0006
     EDDAV:  cpu time    0.2452: real time    0.2453
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0017: real time    0.0017
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.2526: real time    0.2526

 eigenvalue-minimisations  :  2144
 total energy-change (2. order) :-0.1247727E-02  (-0.7087927E-03)
 number of electron       8.0000000 magnetization 
 augmentation part        0.2488645 magnetization 

 Broyden mixing:
  rms(total) = 0.19169E-01    rms(broyden)= 0.19157E-01
  rms(prec ) = 0.64374E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        29.53837524
  Ewald energy   TEWEN  =      -356.02706588
  -Hartree energ DENC   =       -50.29928174
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.85280877
  PAW double counting   =       860.58379047     -861.30373342
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        -4.05449710
  atomic energy  EATOM  =       335.70528947
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -17.00431419 eV

  energy without entropy =      -17.00431419  energy(sigma->0) =      -17.00431419


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




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


    POTLOK:  cpu time    0.0048: real time    0.0048
    SETDIJ:  cpu time    0.0006: real time    0.0006
     EDDAV:  cpu time    0.2768: real time    0.2769
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0017: real time    0.0017
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.2842: real time    0.2843

 eigenvalue-minimisations  :  2448
 total energy-change (2. order) : 0.6337693E-03  (-0.1896625E-03)
 number of electron       8.0000000 magnetization 
 augmentation part        0.2477548 magnetization 

 Broyden mixing:
  rms(total) = 0.46724E-02    rms(broyden)= 0.46719E-02
  rms(prec ) = 0.13710E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1865
  1.1865

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        29.53837524
  Ewald energy   TEWEN  =      -356.02706588
  -Hartree energ DENC   =       -50.51043510
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.86881006
  PAW double counting   =       856.62104672     -857.34062565
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        -3.85907527
  atomic energy  EATOM  =       335.70528947
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -17.00368042 eV

  energy without entropy =      -17.00368042  energy(sigma->0) =      -17.00368042


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




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


    POTLOK:  cpu time    0.0047: real time    0.0047
    SETDIJ:  cpu time    0.0006: real time    0.0006
     EDDAV:  cpu time    0.2556: real time    0.2556
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0017: real time    0.0017
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.2629: real time    0.2629

 eigenvalue-minimisations  :  2272
 total energy-change (2. order) : 0.3168954E-04  (-0.1816371E-05)
 number of electron       8.0000000 magnetization 
 augmentation part        0.2476656 magnetization 

 Broyden mixing:
  rms(total) = 0.21315E-02    rms(broyden)= 0.21314E-02
  rms(prec ) = 0.64064E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4812
  1.0998  1.8626

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        29.53837524
  Ewald energy   TEWEN  =      -356.02706588
  -Hartree energ DENC   =       -50.54821593
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.87145927
  PAW double counting   =       854.39942673     -855.11749269
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        -3.82542494
  atomic energy  EATOM  =       335.70528947
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -17.00364873 eV

  energy without entropy =      -17.00364873  energy(sigma->0) =      -17.00364873


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




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


    POTLOK:  cpu time    0.0048: real time    0.0048
    SETDIJ:  cpu time    0.0006: real time    0.0006
     EDDAV:  cpu time    0.2563: real time    0.2563
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0017: real time    0.0017
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.2636: real time    0.2636

 eigenvalue-minimisations  :  2288
 total energy-change (2. order) : 0.1030835E-04  (-0.4663124E-06)
 number of electron       8.0000000 magnetization 
 augmentation part        0.2476770 magnetization 

 Broyden mixing:
  rms(total) = 0.61750E-03    rms(broyden)= 0.61741E-03
  rms(prec ) = 0.68046E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6648
  1.0821  2.2932  1.6192

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        29.53837524
  Ewald energy   TEWEN  =      -356.02706588
  -Hartree energ DENC   =       -50.56998134
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.87286790
  PAW double counting   =       852.58809689     -853.30434081
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        -3.80687988
  atomic energy  EATOM  =       335.70528947
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -17.00363842 eV

  energy without entropy =      -17.00363842  energy(sigma->0) =      -17.00363842


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




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


    POTLOK:  cpu time    0.0048: real time    0.0048
    SETDIJ:  cpu time    0.0006: real time    0.0006
     EDDAV:  cpu time    0.1971: real time    0.1971
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.2026: real time    0.2026

 eigenvalue-minimisations  :  1464
 total energy-change (2. order) : 0.2040397E-06  (-0.1592956E-08)
 number of electron       8.0000000 magnetization 
 augmentation part        0.2476770 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        29.53837524
  Ewald energy   TEWEN  =      -356.02706588
  -Hartree energ DENC   =       -50.57064221
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.87289950
  PAW double counting   =       852.67443224     -853.39045233
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        -3.80647425
  atomic energy  EATOM  =       335.70528947
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -17.00363821 eV

  energy without entropy =      -17.00363821  energy(sigma->0) =      -17.00363821


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




 average (electrostatic) potential at core
  the test charge radii are     0.7672  0.7089
  (the norm of the test charge is              1.0000)
       1 -24.7383       2 -60.3872
 
 
 
 E-fermi :   8.0280     XC(G=0): -12.6935     alpha+bet :-16.4253

 Fermi energy:         8.0280194664

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -12.7762      2.00000
      2       7.2791      2.00000
      3       7.2791      2.00000
      4       7.2791      2.00000
      5      15.9113      0.00000
      6      15.9113      0.00000
      7      15.9113      0.00000
      8      17.2811      0.00000
      9      31.5644      0.00000
     10      34.7105      0.00000
     11      34.7105      0.00000
     12      35.3055      0.00000
     13      35.3055      0.00000
     14      35.3055      0.00000
     15      42.4346      0.00000
     16      53.6194      0.00000
     17      53.6194      0.00000
     18      53.6194      0.00000
     19      74.3275      0.00000
     20      74.3275      0.00000
     21      74.3275      0.00000
     22      78.4014      0.00000
     23      78.4014      0.00000
     24      80.5621      0.00000
     25      80.5621      0.00000
     26      80.5621      0.00000
     27      85.5594      0.00000
     28      85.5594      0.00000
     29      85.5594      0.00000
     30      91.7411      0.00000
     31     104.8548      0.00000
     32     104.8548      0.00000
     33     104.8548      0.00000
     34     109.1786      0.00000
     35     109.1786      0.00000
     36     110.1792      0.00000
     37     110.1792      0.00000
     38     110.1792      0.00000
     39     112.2589      0.00000
     40     112.2589      0.00000
     41     114.1441      0.00000
     42     114.1441      0.00000
     43     114.1441      0.00000
     44     115.0623      0.00000
     45     115.0623      0.00000
     46     115.0623      0.00000
     47     115.8200      0.00000
     48     116.2129      0.00000
     49     116.2129      0.00000
     50     116.2129      0.00000
     51     123.5498      0.00000
     52     125.4546      0.00000
     53     125.4546      0.00000
     54     125.4546      0.00000
     55     126.1070      0.00000
     56     126.1070      0.00000
     57     126.1070      0.00000
     58     129.9728      0.00000
     59     141.1742      0.00000
     60     164.0873      0.00000
     61     164.0873      0.00000
     62     164.0873      0.00000
     63     168.8843      0.00000
     64     168.8843      0.00000
     65     175.2459      0.00000
     66     177.4966      0.00000
     67     177.4966      0.00000
     68     177.4966      0.00000
     69     187.5794      0.00000
     70     187.5794      0.00000
     71     187.5794      0.00000
     72     196.8424      0.00000
     73     196.8424      0.00000
     74     196.8424      0.00000
     75     197.5418      0.00000
     76     197.5418      0.00000
     77     197.9756      0.00000
     78     197.9756      0.00000
     79     197.9756      0.00000
     80     202.5103      0.00000
     81     202.5103      0.00000
     82     202.5103      0.00000
     83     203.4062      0.00000
     84     203.4062      0.00000
     85     203.4062      0.00000
     86     204.2242      0.00000
     87     204.2242      0.00000
     88     208.4358      0.00000
     89     211.3292      0.00000
     90     211.3292      0.00000
     91     211.3292      0.00000
     92     212.7850      0.00000
     93     212.7850      0.00000
     94     214.7971      0.00000
     95     215.8800      0.00000
     96     215.8800      0.00000
     97     215.8800      0.00000
     98     216.8208      0.00000
     99     216.8208      0.00000
    100     216.8208      0.00000
    101     217.2912      0.00000
    102     217.2912      0.00000
    103     217.2912      0.00000
    104     218.3750      0.00000
    105     218.3750      0.00000
    106     218.3750      0.00000
    107     219.5781      0.00000
    108     219.9477      0.00000
    109     219.9477      0.00000
    110     219.9477      0.00000
    111     220.0623      0.00000
    112     220.0623      0.00000
    113     237.7231      0.00000
    114     247.3344      0.00000
    115     247.3344      0.00000
    116     247.3344      0.00000
    117     254.3558      0.00000
    118     255.2858      0.00000
    119     255.2858      0.00000
    120     255.2858      0.00000
    121     258.9888      0.00000
    122     258.9888      0.00000
    123     258.9888      0.00000
    124     260.1134      0.00000
    125     260.1152      0.00000
    126     260.1361      0.00000
    127     260.3408      0.00000
    128     260.3482      0.00000

 k-point     2 :       0.2500    0.0000   -0.0000
  band No.  band energies     occupation 
      1     -11.3180      2.00000
      2       1.8419      2.00000
      3       6.1614      2.00000
      4       6.1614      2.00000
      5      16.6534      0.00000
      6      17.4155      0.00000
      7      17.4155      0.00000
      8      20.5684      0.00000
      9      30.3868      0.00000
     10      30.5949      0.00000
     11      30.5949      0.00000
     12      34.6515      0.00000
     13      45.9555      0.00000
     14      45.9555      0.00000
     15      50.1453      0.00000
     16      50.1453      0.00000
     17      50.4449      0.00000
     18      51.8354      0.00000
     19      65.4833      0.00000
     20      65.4833      0.00000
     21      75.0831      0.00000
     22      76.7382      0.00000
     23      76.7382      0.00000
     24      81.4523      0.00000
     25      81.4523      0.00000
     26      82.4556      0.00000
     27      83.3143      0.00000
     28      87.7298      0.00000
     29      88.7980      0.00000
     30      88.7980      0.00000
     31      96.9263      0.00000
     32      97.9930      0.00000
     33      97.9930      0.00000
     34     100.5540      0.00000
     35     100.5540      0.00000
     36     101.0731      0.00000
     37     104.1531      0.00000
     38     104.1531      0.00000
     39     105.2548      0.00000
     40     111.7960      0.00000
     41     111.7960      0.00000
     42     112.3595      0.00000
     43     114.4575      0.00000
     44     120.8839      0.00000
     45     120.8839      0.00000
     46     123.2497      0.00000
     47     123.6867      0.00000
     48     123.6867      0.00000
     49     131.0258      0.00000
     50     131.0258      0.00000
     51     131.3500      0.00000
     52     133.9859      0.00000
     53     134.6818      0.00000
     54     139.6083      0.00000
     55     139.6083      0.00000
     56     140.3077      0.00000
     57     143.7616      0.00000
     58     143.7616      0.00000
     59     146.6753      0.00000
     60     146.6753      0.00000
     61     152.5867      0.00000
     62     159.9436      0.00000
     63     159.9436      0.00000
     64     160.0904      0.00000
     65     161.5505      0.00000
     66     167.6475      0.00000
     67     167.6475      0.00000
     68     176.0159      0.00000
     69     179.3632      0.00000
     70     179.3632      0.00000
     71     184.6958      0.00000
     72     185.3422      0.00000
     73     186.0519      0.00000
     74     186.0519      0.00000
     75     186.6259      0.00000
     76     186.6259      0.00000
     77     190.1252      0.00000
     78     190.1252      0.00000
     79     194.4047      0.00000
     80     194.5863      0.00000
     81     194.5863      0.00000
     82     195.5050      0.00000
     83     198.7186      0.00000
     84     198.7186      0.00000
     85     201.9531      0.00000
     86     205.9817      0.00000
     87     205.9817      0.00000
     88     206.0322      0.00000
     89     206.3491      0.00000
     90     209.3166      0.00000
     91     210.0058      0.00000
     92     210.0058      0.00000
     93     213.5669      0.00000
     94     213.5669      0.00000
     95     213.8679      0.00000
     96     217.0853      0.00000
     97     217.0853      0.00000
     98     217.2360      0.00000
     99     225.2476      0.00000
    100     225.2476      0.00000
    101     228.0374      0.00000
    102     228.6686      0.00000
    103     228.6686      0.00000
    104     230.8329      0.00000
    105     231.0639      0.00000
    106     231.0639      0.00000
    107     231.1416      0.00000
    108     233.3631      0.00000
    109     233.3631      0.00000
    110     237.5224      0.00000
    111     239.7365      0.00000
    112     239.8296      0.00000
    113     239.8296      0.00000
    114     241.4540      0.00000
    115     241.4540      0.00000
    116     244.8749      0.00000
    117     247.9077      0.00000
    118     250.6420      0.00000
    119     250.6420      0.00000
    120     253.0078      0.00000
    121     254.0886      0.00000
    122     255.3212      0.00000
    123     255.3212      0.00000
    124     256.0578      0.00000
    125     256.0578      0.00000
    126     257.8474      0.00000
    127     258.1251      0.00000
    128     258.1251      0.00000

 k-point     3 :       0.5000    0.0000   -0.0000
  band No.  band energies     occupation 
      1      -8.6319      2.00000
      2      -3.2943      2.00000
      3       5.3577      2.00000
      4       5.3577      2.00000
      5      17.1066      0.00000
      6      17.7926      0.00000
      7      17.7926      0.00000
      8      22.3072      0.00000
      9      30.3846      0.00000
     10      33.5741      0.00000
     11      33.8103      0.00000
     12      33.8103      0.00000
     13      41.8809      0.00000
     14      41.8809      0.00000
     15      52.8210      0.00000
     16      58.9174      0.00000
     17      58.9174      0.00000
     18      63.6294      0.00000
     19      64.4314      0.00000
     20      64.4314      0.00000
     21      66.9122      0.00000
     22      66.9122      0.00000
     23      69.5584      0.00000
     24      71.4937      0.00000
     25      79.9229      0.00000
     26      79.9229      0.00000
     27      82.6342      0.00000
     28      82.6342      0.00000
     29      85.9941      0.00000
     30      86.9488      0.00000
     31      91.0628      0.00000
     32      91.0628      0.00000
     33      93.3070      0.00000
     34      94.5184      0.00000
     35     102.0612      0.00000
     36     102.0612      0.00000
     37     107.2765      0.00000
     38     109.2906      0.00000
     39     109.2906      0.00000
     40     110.7490      0.00000
     41     117.0504      0.00000
     42     120.1589      0.00000
     43     126.3984      0.00000
     44     126.3984      0.00000
     45     128.8187      0.00000
     46     128.8187      0.00000
     47     131.5219      0.00000
     48     131.5219      0.00000
     49     132.5054      0.00000
     50     132.5054      0.00000
     51     133.8310      0.00000
     52     138.1887      0.00000
     53     140.2741      0.00000
     54     140.2741      0.00000
     55     144.5930      0.00000
     56     146.6122      0.00000
     57     146.6122      0.00000
     58     153.4861      0.00000
     59     153.4861      0.00000
     60     153.9781      0.00000
     61     153.9781      0.00000
     62     157.8178      0.00000
     63     158.1663      0.00000
     64     158.8571      0.00000
     65     160.2803      0.00000
     66     160.2803      0.00000
     67     161.3395      0.00000
     68     161.4407      0.00000
     69     161.4407      0.00000
     70     163.5758      0.00000
     71     169.6995      0.00000
     72     177.3978      0.00000
     73     177.3978      0.00000
     74     178.0638      0.00000
     75     178.5137      0.00000
     76     178.5137      0.00000
     77     183.6676      0.00000
     78     183.6676      0.00000
     79     191.5335      0.00000
     80     191.5335      0.00000
     81     194.1513      0.00000
     82     197.6972      0.00000
     83     197.6972      0.00000
     84     199.2603      0.00000
     85     199.9471      0.00000
     86     204.2005      0.00000
     87     204.7774      0.00000
     88     204.7774      0.00000
     89     205.2750      0.00000
     90     210.9662      0.00000
     91     213.2072      0.00000
     92     213.2072      0.00000
     93     215.8419      0.00000
     94     220.2760      0.00000
     95     220.2760      0.00000
     96     221.6220      0.00000
     97     221.6220      0.00000
     98     221.8790      0.00000
     99     222.3603      0.00000
    100     222.4612      0.00000
    101     222.4612      0.00000
    102     223.9858      0.00000
    103     223.9858      0.00000
    104     224.6459      0.00000
    105     224.7854      0.00000
    106     225.2890      0.00000
    107     225.2890      0.00000
    108     236.4017      0.00000
    109     241.6410      0.00000
    110     241.6410      0.00000
    111     242.6459      0.00000
    112     244.9955      0.00000
    113     244.9955      0.00000
    114     247.9855      0.00000
    115     247.9855      0.00000
    116     248.0603      0.00000
    117     248.2506      0.00000
    118     248.3283      0.00000
    119     248.3283      0.00000
    120     251.5578      0.00000
    121     259.4616      0.00000
    122     260.1383      0.00000
    123     260.1383      0.00000
    124     262.1876      0.00000
    125     263.4347      0.00000
    126     263.4347      0.00000
    127     264.2168      0.00000
    128     264.2227      0.00000

 k-point     4 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1     -10.8400      2.00000
      2       3.3042      2.00000
      3       4.3026      2.00000
      4       4.3026      2.00000
      5      13.9101      0.00000
      6      18.5765      0.00000
      7      20.4652      0.00000
      8      20.4652      0.00000
      9      25.2708      0.00000
     10      33.9250      0.00000
     11      37.5203      0.00000
     12      40.2568      0.00000
     13      40.2568      0.00000
     14      42.8904      0.00000
     15      48.2649      0.00000
     16      48.2649      0.00000
     17      52.1639      0.00000
     18      58.2120      0.00000
     19      59.9659      0.00000
     20      70.0612      0.00000
     21      70.0612      0.00000
     22      75.5522      0.00000
     23      76.0713      0.00000
     24      76.0713      0.00000
     25      77.4326      0.00000
     26      79.3318      0.00000
     27      85.6952      0.00000
     28      89.0836      0.00000
     29      89.0836      0.00000
     30      96.3954      0.00000
     31      97.7778      0.00000
     32      97.7778      0.00000
     33      99.0057      0.00000
     34     100.5739      0.00000
     35     101.7041      0.00000
     36     104.4276      0.00000
     37     104.4276      0.00000
     38     104.6724      0.00000
     39     106.5937      0.00000
     40     108.9726      0.00000
     41     108.9726      0.00000
     42     109.7995      0.00000
     43     114.3759      0.00000
     44     117.5657      0.00000
     45     117.5657      0.00000
     46     123.4235      0.00000
     47     126.9537      0.00000
     48     127.0743      0.00000
     49     127.0743      0.00000
     50     127.1272      0.00000
     51     128.6919      0.00000
     52     133.4326      0.00000
     53     136.6311      0.00000
     54     144.0697      0.00000
     55     144.5511      0.00000
     56     144.5511      0.00000
     57     150.4209      0.00000
     58     153.8375      0.00000
     59     154.0204      0.00000
     60     154.0204      0.00000
     61     154.7340      0.00000
     62     154.7340      0.00000
     63     164.6747      0.00000
     64     164.6747      0.00000
     65     165.3143      0.00000
     66     166.7978      0.00000
     67     170.6956      0.00000
     68     171.2371      0.00000
     69     172.3617      0.00000
     70     172.3617      0.00000
     71     173.4907      0.00000
     72     174.8194      0.00000
     73     176.8816      0.00000
     74     176.8816      0.00000
     75     179.5811      0.00000
     76     181.1227      0.00000
     77     186.2573      0.00000
     78     186.2573      0.00000
     79     191.9853      0.00000
     80     193.3842      0.00000
     81     193.3842      0.00000
     82     194.6237      0.00000
     83     195.5638      0.00000
     84     197.8220      0.00000
     85     202.6522      0.00000
     86     202.6522      0.00000
     87     207.2501      0.00000
     88     212.9198      0.00000
     89     214.4726      0.00000
     90     214.4726      0.00000
     91     216.0125      0.00000
     92     217.4887      0.00000
     93     217.4887      0.00000
     94     217.6497      0.00000
     95     217.9194      0.00000
     96     218.6202      0.00000
     97     220.3083      0.00000
     98     222.4304      0.00000
     99     222.4304      0.00000
    100     222.8894      0.00000
    101     225.4988      0.00000
    102     228.7782      0.00000
    103     228.7782      0.00000
    104     230.2844      0.00000
    105     231.4716      0.00000
    106     233.6833      0.00000
    107     233.6833      0.00000
    108     234.9590      0.00000
    109     237.5656      0.00000
    110     237.8325      0.00000
    111     238.2806      0.00000
    112     238.2806      0.00000
    113     240.1724      0.00000
    114     240.5542      0.00000
    115     240.5542      0.00000
    116     241.1252      0.00000
    117     241.2906      0.00000
    118     242.5862      0.00000
    119     242.5862      0.00000
    120     244.3849      0.00000
    121     245.8665      0.00000
    122     245.8683      0.00000
    123     245.8683      0.00000
    124     247.0445      0.00000
    125     251.6966      0.00000
    126     259.5763      0.00000
    127     262.7789      0.00000
    128     262.7789      0.00000

 k-point     5 :       0.5000    0.2500   -0.0000
  band No.  band energies     occupation 
      1      -8.1928      2.00000
      2      -1.3843      2.00000
      3       2.1700      2.00000
      4       3.6663      2.00000
      5      14.6741      0.00000
      6      20.1318      0.00000
      7      21.4749      0.00000
      8      21.5566      0.00000
      9      26.9077      0.00000
     10      33.2681      0.00000
     11      35.5226      0.00000
     12      39.0291      0.00000
     13      43.7931      0.00000
     14      48.3036      0.00000
     15      51.3638      0.00000
     16      53.0343      0.00000
     17      57.9471      0.00000
     18      58.0748      0.00000
     19      59.3842      0.00000
     20      64.4461      0.00000
     21      66.4281      0.00000
     22      68.0189      0.00000
     23      70.9204      0.00000
     24      73.1804      0.00000
     25      75.1673      0.00000
     26      79.3918      0.00000
     27      81.0148      0.00000
     28      83.3296      0.00000
     29      85.8001      0.00000
     30      86.5454      0.00000
     31      91.9731      0.00000
     32      95.2796      0.00000
     33      97.3659      0.00000
     34      97.5249      0.00000
     35     101.4372      0.00000
     36     104.5530      0.00000
     37     105.9801      0.00000
     38     112.2954      0.00000
     39     113.1520      0.00000
     40     114.4663      0.00000
     41     115.2291      0.00000
     42     117.0705      0.00000
     43     120.5828      0.00000
     44     120.7019      0.00000
     45     124.5129      0.00000
     46     125.6849      0.00000
     47     127.9471      0.00000
     48     130.2283      0.00000
     49     131.2601      0.00000
     50     131.8450      0.00000
     51     138.4540      0.00000
     52     138.9495      0.00000
     53     142.4025      0.00000
     54     145.3248      0.00000
     55     147.6097      0.00000
     56     149.4177      0.00000
     57     150.1169      0.00000
     58     151.7406      0.00000
     59     153.1768      0.00000
     60     154.5654      0.00000
     61     156.2994      0.00000
     62     158.5601      0.00000
     63     159.0207      0.00000
     64     160.2388      0.00000
     65     160.5452      0.00000
     66     163.1292      0.00000
     67     163.3753      0.00000
     68     165.4474      0.00000
     69     169.7031      0.00000
     70     170.7634      0.00000
     71     171.2535      0.00000
     72     172.6218      0.00000
     73     174.9258      0.00000
     74     176.6395      0.00000
     75     178.4073      0.00000
     76     181.1381      0.00000
     77     183.0776      0.00000
     78     185.5520      0.00000
     79     186.2069      0.00000
     80     188.8595      0.00000
     81     189.8823      0.00000
     82     193.4848      0.00000
     83     194.9505      0.00000
     84     195.3737      0.00000
     85     197.0301      0.00000
     86     197.3920      0.00000
     87     198.7269      0.00000
     88     200.4487      0.00000
     89     204.7511      0.00000
     90     205.1538      0.00000
     91     205.5436      0.00000
     92     209.3695      0.00000
     93     210.9833      0.00000
     94     213.4836      0.00000
     95     215.2648      0.00000
     96     217.8182      0.00000
     97     218.0431      0.00000
     98     218.8781      0.00000
     99     219.5521      0.00000
    100     222.2857      0.00000
    101     224.0120      0.00000
    102     224.9609      0.00000
    103     227.1434      0.00000
    104     227.8046      0.00000
    105     228.8430      0.00000
    106     232.9051      0.00000
    107     235.3833      0.00000
    108     237.4678      0.00000
    109     238.1989      0.00000
    110     240.4392      0.00000
    111     242.0664      0.00000
    112     243.0183      0.00000
    113     244.8762      0.00000
    114     248.3817      0.00000
    115     249.3855      0.00000
    116     250.1337      0.00000
    117     250.9984      0.00000
    118     252.3256      0.00000
    119     252.7504      0.00000
    120     255.9495      0.00000
    121     256.6852      0.00000
    122     260.9501      0.00000
    123     261.0649      0.00000
    124     262.2874      0.00000
    125     263.7811      0.00000
    126     263.8258      0.00000
    127     265.1489      0.00000
    128     267.2536      0.00000

 k-point     6 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.1729      2.00000
      2      -0.2319      2.00000
      3       1.7371      2.00000
      4       5.2072      2.00000
      5      16.8142      0.00000
      6      19.2152      0.00000
      7      19.8796      0.00000
      8      21.4849      0.00000
      9      28.4427      0.00000
     10      29.0695      0.00000
     11      33.5835      0.00000
     12      40.6758      0.00000
     13      43.7904      0.00000
     14      48.7947      0.00000
     15      48.8553      0.00000
     16      50.1966      0.00000
     17      58.5291      0.00000
     18      60.1785      0.00000
     19      61.8003      0.00000
     20      63.8374      0.00000
     21      67.0998      0.00000
     22      70.3471      0.00000
     23      73.2648      0.00000
     24      73.7503      0.00000
     25      75.1207      0.00000
     26      77.9827      0.00000
     27      83.9866      0.00000
     28      85.2928      0.00000
     29      86.0101      0.00000
     30      88.8624      0.00000
     31      93.9783      0.00000
     32      95.0260      0.00000
     33      95.9226      0.00000
     34      98.0760      0.00000
     35      98.8296      0.00000
     36     103.0868      0.00000
     37     105.5759      0.00000
     38     106.7389      0.00000
     39     107.7708      0.00000
     40     113.7858      0.00000
     41     117.6972      0.00000
     42     118.6353      0.00000
     43     120.8276      0.00000
     44     123.3666      0.00000
     45     125.2652      0.00000
     46     126.7795      0.00000
     47     127.7363      0.00000
     48     130.1321      0.00000
     49     132.4165      0.00000
     50     134.0221      0.00000
     51     136.2388      0.00000
     52     138.7752      0.00000
     53     139.5512      0.00000
     54     140.8375      0.00000
     55     142.1206      0.00000
     56     142.7148      0.00000
     57     147.9129      0.00000
     58     149.6513      0.00000
     59     152.0655      0.00000
     60     152.8328      0.00000
     61     154.7843      0.00000
     62     159.5132      0.00000
     63     160.2998      0.00000
     64     160.7031      0.00000
     65     161.0887      0.00000
     66     163.4432      0.00000
     67     164.5251      0.00000
     68     169.6220      0.00000
     69     171.7417      0.00000
     70     171.9578      0.00000
     71     172.4505      0.00000
     72     175.9470      0.00000
     73     176.4207      0.00000
     74     177.5425      0.00000
     75     180.5434      0.00000
     76     182.6791      0.00000
     77     184.9276      0.00000
     78     185.1656      0.00000
     79     187.2549      0.00000
     80     189.1781      0.00000
     81     191.9298      0.00000
     82     192.7138      0.00000
     83     194.4985      0.00000
     84     196.7545      0.00000
     85     197.3031      0.00000
     86     198.8806      0.00000
     87     199.6606      0.00000
     88     200.6743      0.00000
     89     202.9851      0.00000
     90     203.2562      0.00000
     91     209.6270      0.00000
     92     210.0756      0.00000
     93     211.9875      0.00000
     94     216.2224      0.00000
     95     217.5840      0.00000
     96     219.3414      0.00000
     97     221.7043      0.00000
     98     224.6175      0.00000
     99     225.3031      0.00000
    100     225.9237      0.00000
    101     227.2191      0.00000
    102     230.0755      0.00000
    103     231.1351      0.00000
    104     231.4022      0.00000
    105     232.3357      0.00000
    106     232.7923      0.00000
    107     233.3295      0.00000
    108     236.9195      0.00000
    109     238.6381      0.00000
    110     240.0677      0.00000
    111     240.8501      0.00000
    112     241.7642      0.00000
    113     243.1606      0.00000
    114     243.5444      0.00000
    115     243.9070      0.00000
    116     246.0853      0.00000
    117     247.2832      0.00000
    118     250.7300      0.00000
    119     253.8881      0.00000
    120     253.8999      0.00000
    121     254.9675      0.00000
    122     255.3505      0.00000
    123     255.8497      0.00000
    124     256.1507      0.00000
    125     257.9568      0.00000
    126     261.9271      0.00000
    127     262.5870      0.00000
    128     263.3835      0.00000

 k-point     7 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -7.2849      2.00000
      2      -1.5632      2.00000
      3       2.4342      2.00000
      4       2.4342      2.00000
      5      11.6346      0.00000
      6      16.3073      0.00000
      7      24.8584      0.00000
      8      24.8584      0.00000
      9      27.7276      0.00000
     10      34.0058      0.00000
     11      40.4761      0.00000
     12      40.4761      0.00000
     13      45.5636      0.00000
     14      46.3443      0.00000
     15      53.9104      0.00000
     16      55.7089      0.00000
     17      55.7089      0.00000
     18      56.6366      0.00000
     19      57.0087      0.00000
     20      57.0087      0.00000
     21      57.4904      0.00000
     22      64.1175      0.00000
     23      73.8737      0.00000
     24      73.8737      0.00000
     25      79.7105      0.00000
     26      79.7105      0.00000
     27      82.5538      0.00000
     28      83.7316      0.00000
     29      87.6887      0.00000
     30      89.6518      0.00000
     31      94.1682      0.00000
     32      99.7631      0.00000
     33     100.2855      0.00000
     34     100.4498      0.00000
     35     100.4498      0.00000
     36     102.3799      0.00000
     37     102.8534      0.00000
     38     102.8534      0.00000
     39     104.6058      0.00000
     40     105.9795      0.00000
     41     116.9142      0.00000
     42     119.2941      0.00000
     43     121.9171      0.00000
     44     121.9171      0.00000
     45     127.6255      0.00000
     46     127.6255      0.00000
     47     133.8574      0.00000
     48     134.4216      0.00000
     49     138.3415      0.00000
     50     138.3415      0.00000
     51     141.0476      0.00000
     52     141.0476      0.00000
     53     144.4585      0.00000
     54     144.8714      0.00000
     55     146.2099      0.00000
     56     147.3563      0.00000
     57     147.5771      0.00000
     58     147.5771      0.00000
     59     149.0210      0.00000
     60     149.0210      0.00000
     61     149.5681      0.00000
     62     149.7144      0.00000
     63     152.8800      0.00000
     64     158.8472      0.00000
     65     172.6341      0.00000
     66     172.7024      0.00000
     67     172.7024      0.00000
     68     175.1482      0.00000
     69     176.3880      0.00000
     70     176.3880      0.00000
     71     177.8239      0.00000
     72     177.8239      0.00000
     73     178.7429      0.00000
     74     179.1877      0.00000
     75     179.6611      0.00000
     76     180.4694      0.00000
     77     180.4694      0.00000
     78     181.9598      0.00000
     79     184.7939      0.00000
     80     185.8811      0.00000
     81     187.0184      0.00000
     82     187.0184      0.00000
     83     188.2110      0.00000
     84     188.6110      0.00000
     85     191.5502      0.00000
     86     192.0704      0.00000
     87     194.6968      0.00000
     88     194.6968      0.00000
     89     194.9196      0.00000
     90     194.9196      0.00000
     91     197.9111      0.00000
     92     200.8866      0.00000
     93     210.7758      0.00000
     94     210.7758      0.00000
     95     221.3096      0.00000
     96     221.4030      0.00000
     97     221.4030      0.00000
     98     222.6711      0.00000
     99     225.2717      0.00000
    100     225.6132      0.00000
    101     225.6132      0.00000
    102     226.7012      0.00000
    103     226.9551      0.00000
    104     226.9551      0.00000
    105     227.3990      0.00000
    106     227.7116      0.00000
    107     228.3285      0.00000
    108     230.5657      0.00000
    109     238.0118      0.00000
    110     238.0118      0.00000
    111     238.5822      0.00000
    112     238.9875      0.00000
    113     239.4011      0.00000
    114     239.4011      0.00000
    115     242.6196      0.00000
    116     243.1140      0.00000
    117     259.4643      0.00000
    118     262.8714      0.00000
    119     262.8714      0.00000
    120     265.6890      0.00000
    121     266.1233      0.00000
    122     267.0243      0.00000
    123     267.0243      0.00000
    124     269.3307      0.00000
    125     272.6381      0.00000
    126     273.0218      0.00000
    127     276.5055      0.00000
    128     276.5055      0.00000

 k-point     8 :      -0.2500    0.2500    0.5000
  band No.  band energies     occupation 
      1      -6.9844      2.00000
      2      -0.2737      2.00000
      3       0.4153      2.00000
      4       0.8552      2.00000
      5      16.7503      0.00000
      6      20.2733      0.00000
      7      21.5671      0.00000
      8      21.5972      0.00000
      9      26.2734      0.00000
     10      32.4244      0.00000
     11      36.4249      0.00000
     12      40.1373      0.00000
     13      49.7297      0.00000
     14      50.3386      0.00000
     15      50.9269      0.00000
     16      53.3441      0.00000
     17      54.8828      0.00000
     18      56.6284      0.00000
     19      62.6389      0.00000
     20      63.2566      0.00000
     21      63.3063      0.00000
     22      64.5194      0.00000
     23      71.7808      0.00000
     24      74.1862      0.00000
     25      74.3259      0.00000
     26      75.3658      0.00000
     27      75.8918      0.00000
     28      79.4916      0.00000
     29      88.5433      0.00000
     30      91.2534      0.00000
     31      91.5560      0.00000
     32      92.1141      0.00000
     33      97.2292      0.00000
     34     100.0678      0.00000
     35     102.7581      0.00000
     36     104.7315      0.00000
     37     105.2659      0.00000
     38     106.2763      0.00000
     39     117.6769      0.00000
     40     119.1750      0.00000
     41     119.1780      0.00000
     42     120.2972      0.00000
     43     120.3091      0.00000
     44     122.9357      0.00000
     45     127.1196      0.00000
     46     127.7424      0.00000
     47     128.0459      0.00000
     48     128.1758      0.00000
     49     134.7527      0.00000
     50     136.0963      0.00000
     51     136.3067      0.00000
     52     137.9308      0.00000
     53     138.3827      0.00000
     54     139.5937      0.00000
     55     143.9782      0.00000
     56     145.6669      0.00000
     57     152.5250      0.00000
     58     152.8288      0.00000
     59     153.3472      0.00000
     60     153.9284      0.00000
     61     156.6376      0.00000
     62     158.1111      0.00000
     63     158.6552      0.00000
     64     159.5373      0.00000
     65     160.7843      0.00000
     66     160.8152      0.00000
     67     165.2894      0.00000
     68     168.1355      0.00000
     69     173.1100      0.00000
     70     174.2978      0.00000
     71     179.3646      0.00000
     72     180.8585      0.00000
     73     180.8936      0.00000
     74     180.9388      0.00000
     75     182.2503      0.00000
     76     182.4868      0.00000
     77     182.6068      0.00000
     78     182.6699      0.00000
     79     183.2699      0.00000
     80     183.4668      0.00000
     81     183.5801      0.00000
     82     184.8283      0.00000
     83     190.9143      0.00000
     84     193.1391      0.00000
     85     197.6835      0.00000
     86     198.6487      0.00000
     87     200.8952      0.00000
     88     201.1703      0.00000
     89     201.2171      0.00000
     90     202.1377      0.00000
     91     202.3127      0.00000
     92     204.7368      0.00000
     93     208.8813      0.00000
     94     209.8220      0.00000
     95     209.9289      0.00000
     96     210.5714      0.00000
     97     210.8985      0.00000
     98     210.9527      0.00000
     99     212.6503      0.00000
    100     214.4753      0.00000
    101     220.9811      0.00000
    102     222.8240      0.00000
    103     226.6006      0.00000
    104     226.7455      0.00000
    105     228.1684      0.00000
    106     228.3168      0.00000
    107     230.9568      0.00000
    108     232.7588      0.00000
    109     244.3775      0.00000
    110     245.7155      0.00000
    111     246.8349      0.00000
    112     249.6120      0.00000
    113     250.8706      0.00000
    114     250.9386      0.00000
    115     253.7689      0.00000
    116     254.2455      0.00000
    117     263.6057      0.00000
    118     263.9446      0.00000
    119     264.2116      0.00000
    120     267.0737      0.00000
    121     267.6511      0.00000
    122     267.8727      0.00000
    123     269.0693      0.00000
    124     269.2002      0.00000
    125     269.8796      0.00000
    126     270.4753      0.00000
    127     271.2346      0.00000
    128     271.4890      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  6.104   9.269  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
  9.269  14.068  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000  -2.020   0.000   0.000  -3.392   0.000   0.000
 -0.000  -0.000   0.000  -2.020   0.000   0.000  -3.392   0.000
 -0.000  -0.000   0.000   0.000  -2.020   0.000   0.000  -3.392
 -0.000  -0.000  -3.392   0.000   0.000  -5.495   0.000   0.000
 -0.000  -0.000   0.000  -3.392   0.000   0.000  -5.495   0.000
 -0.000  -0.000   0.000   0.000  -3.392   0.000   0.000  -5.495
 total augmentation occupancy for first ion, spin component:           1
  3.708  -1.078   0.000   0.000   0.000   0.000   0.000   0.000
 -1.078   0.340   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   3.490   0.000   0.000  -1.003   0.000  -0.000
  0.000   0.000   0.000   3.490   0.000   0.000  -1.003   0.000
  0.000   0.000   0.000   0.000   3.490  -0.000   0.000  -1.003
  0.000   0.000  -1.003   0.000   0.000   0.302  -0.000   0.000
  0.000   0.000   0.000  -1.003   0.000  -0.000   0.302   0.000
  0.000   0.000   0.000   0.000  -1.003   0.000   0.000   0.302


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


    CHARGE:  cpu time    0.0017: real time    0.0017
    FORLOC:  cpu time    0.0004: real time    0.0004
    FORNL :  cpu time    0.0080: real time    0.0080
    STRESS:  cpu time    0.0210: real time    0.0210
    FORCOR:  cpu time    0.0052: real time    0.0052
    FORHAR:  cpu time    0.0011: real time    0.0011
    MIXING:  cpu time    0.0002: real time    0.0002
    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    29.53838    29.53838    29.53838
  Ewald    -118.67574  -118.67574  -118.67574    -0.00000    -0.00000    -0.00000
  Hartree    16.85678    16.85678    16.85678     0.00000     0.00000     0.00000
  E(xc)     -32.11423   -32.11423   -32.11423     0.00000     0.00000     0.00000
  Local     -16.25774   -16.25774   -16.25774     0.00001     0.00001     0.00001
  n-local   -15.51912   -15.51912   -16.16201    -0.59781     0.14910    -0.14910
  augment     1.11713     1.11713     1.11713    -0.00001    -0.00001    -0.00001
  Kinetic   136.41512   136.41512   132.98225     5.85749    -2.35448     2.35448
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.00199     0.00199     0.00199    -0.00000    -0.00000     0.00000
  in kB       0.26431     0.26431     0.26431    -0.00000    -0.00000     0.00000
  external pressure =        0.26 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :       12.05
      direct lattice vectors                 reciprocal lattice vectors
     0.000000000  1.819487048  1.819487048    -0.274802726  0.274802726  0.274802726
     1.819487048  0.000000000  1.819487048     0.274802726 -0.274802726  0.274802726
     1.819487048  1.819487048 -0.000000000     0.274802726  0.274802726 -0.274802726

  length of vectors
     2.573143260  2.573143260  2.573143260     0.475972283  0.475972283  0.475972283


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.138E-07 -.138E-07 -.591E-07   -.225E-14 0.515E-14 -.254E-14   0.233E-16 -.461E-16 0.321E-16   0.153E-07 0.153E-07 0.153E-07
   -.586E-08 -.586E-08 -.221E-08   0.188E-14 -.470E-14 0.285E-14   0.250E-16 0.146E-16 0.880E-17   -.122E-07 -.122E-07 -.122E-07
 -----------------------------------------------------------------------------------------------
   -.197E-07 -.197E-07 -.613E-07   -.371E-15 0.449E-15 0.304E-15   0.483E-16 -.314E-16 0.409E-16   0.316E-08 0.316E-08 0.316E-08
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
     -0.00000     -0.00000     -0.00000        -0.000000     -0.000000      0.000000
      2.72923      2.72923      2.72923         0.000000      0.000000     -0.000000
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -17.00363821 eV

  energy  without entropy=      -17.00363821  energy(sigma->0) =      -17.00363821
  enthalpy is  TOTEN    =       -17.00363069 eV   P V=        0.00000752

 d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00]  d Energy = 0.5718418E-03-0.572E-03
 d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00]  d Ewald  =-0.7553399E+00 0.755E+00


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


    POTLOK:  cpu time    0.0052: real time    0.0052


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




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


  
 reached required accuracy - stopping structural energy minimisation
     LOOP+:  cpu time    1.3107: real time    1.3108
    4ORBIT:  cpu time    0.0000: real time    0.0000

 total amount of memory used by VASP MPI-rank0    36546. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :        350. kBytes
   fftplans  :       1158. kBytes
   grid      :       2182. kBytes
   one-center:          6. kBytes
   wavefun   :       2850. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):        5.985
                            User time (sec):        5.723
                          System time (sec):        0.262
                         Elapsed time (sec):        6.400
  
                   Maximum memory used (kb):      100940.
                   Average memory used (kb):          N/A
  
                          Minor page faults:        13024
                          Major page faults:           31
                 Voluntary context switches:          647
