 vasp.6.2.1 16May21 (build Oct 21 2023 21:03:18) complex                        
  
 executed on             LinuxIFC date 2023.12.15  17:04:28
 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  0.333  0.667  0.250-   4 1.45   4 1.45   4 1.45
   2  0.667  0.333  0.750-   3 1.45   3 1.45   3 1.45
   3  0.333  0.667  0.750-   2 1.45   2 1.45   2 1.45
   4  0.667  0.333  0.250-   1 1.45   1 1.45   1 1.45
 
  LATTYP: Found a hexagonal cell.
 ALAT       =     2.5124282300
 C/A-ratio  =     3.0676557873
  
  Lattice vectors:
  
 A1 = (   2.5124282300,   0.0000000000,   0.0000000000)
 A2 = (  -1.2562141150,   2.1758266724,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000,   7.7072650000)


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 
 hexagonal supercell.


 Subroutine GETGRP returns: Found 24 space group operations
 (whereof 12 operations were pure point group operations)
 out of a pool of 24 trial point group operations.


The static configuration has the point symmetry D_3d.
 The point group associated with its full space group is D_6h.


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 
 hexagonal supercell.


 Subroutine GETGRP returns: Found 24 space group operations
 (whereof 12 operations were pure point group operations)
 out of a pool of 24 trial point group operations.


The dynamic configuration has the point symmetry D_3d.
 The point group associated with its full space group is D_6h.


 Subroutine INISYM returns: Found 24 space group operations
 (whereof 12 operations are pure point group operations),
 and found     1 'primitive' translations


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

                                     Primitive cell                                     

  volume of cell :      42.1326

  direct lattice vectors                    reciprocal lattice vectors
     2.512428230  0.000000000  0.000000000     0.398021320  0.229797716  0.000000000
    -1.256214115  2.175826672  0.000000000     0.000000000  0.459595432  0.000000000
     0.000000000  0.000000000  7.707265000     0.000000000  0.000000000  0.129747712

  length of vectors
     2.512428230  2.512428230  7.707265000     0.459595432  0.459595432  0.129747712

  position of ions in fractional coordinates (direct lattice)
     0.333333333  0.666666667  0.250000000
     0.666666667  0.333333333  0.750000000
     0.333333333  0.666666667  0.750000000
     0.666666667  0.333333333  0.250000000

  ion indices of the primitive-cell ions
   primitive index   ion index
                 1           1
                 2           2
                 3           3
                 4           4

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

 
 
 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)
     0.099505330  0.057449429  0.000000000     0.250000000 -0.000000000  0.000000000
     0.000000000  0.114898858  0.000000000     0.000000000  0.250000000  0.000000000
     0.000000000  0.000000000  0.064873856     0.000000000  0.000000000  0.500000000

  Length of vectors
     0.114898858  0.114898858  0.064873856

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

 
 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      6.000000
  0.500000 -0.000000  0.000000      3.000000
  0.250000  0.250000  0.000000      6.000000
  0.000000  0.000000  0.500000      1.000000
  0.250000 -0.000000  0.500000      6.000000
  0.500000 -0.000000  0.500000      3.000000
  0.250000  0.250000  0.500000      6.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.099505  0.057449  0.000000      6.000000
  0.199011  0.114899  0.000000      3.000000
  0.099505  0.172348  0.000000      6.000000
  0.000000  0.000000  0.064874      1.000000
  0.099505  0.057449  0.064874      6.000000
  0.199011  0.114899  0.064874      3.000000
  0.099505  0.172348  0.064874      6.000000
 


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




 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 =      4
   non local maximal  LDIM  =      4   non local SUM 2l+1 LMDIM =      8
   total plane-waves  NPLWV =  24000
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=   9082
   dimension x,y,z NGX =    20 NGY =   20 NGZ =   60
   dimension x,y,z NGXF=    40 NGYF=   40 NGZF=  120
   support grid    NGXF=    40 NGYF=   40 NGZF=  120
   ions per type =               2   2
   NGX,Y,Z   is equivalent  to a cutoff of  13.23, 13.23, 12.94 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  26.47, 26.47, 25.88 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.   4.67  4.67 14.33*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=  -0.144E-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 =      16.0000    total number of electrons
   NUPDOWN=      -1.0000    fix difference up-down

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

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

 Intra band minimization:
   WEIMIN = 0.0010     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.               =      10.53        71.08
  Fermi-wavevector in a.u.,A,eV,Ry     =   1.185520  2.240307 19.122400  1.405457
  Thomas-Fermi vector in A             =   2.321712
 
 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          120
 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 :       42.13
      direct lattice vectors                 reciprocal lattice vectors
     2.512428230  0.000000000  0.000000000     0.398021320  0.229797716  0.000000000
    -1.256214115  2.175826672  0.000000000     0.000000000  0.459595432  0.000000000
     0.000000000  0.000000000  7.707265000     0.000000000  0.000000000  0.129747712

  length of vectors
     2.512428230  2.512428230  7.707265000     0.459595432  0.459595432  0.129747712


 
 k-points in units of 2pi/SCALE and weight: A                                       
   0.00000000  0.00000000  0.00000000       0.031
   0.09950533  0.05744943  0.00000000       0.188
   0.19901066  0.11489886  0.00000000       0.094
   0.09950533  0.17234829  0.00000000       0.188
   0.00000000  0.00000000  0.06487386       0.031
   0.09950533  0.05744943  0.06487386       0.188
   0.19901066  0.11489886  0.06487386       0.094
   0.09950533  0.17234829  0.06487386       0.188
 
 k-points in reciprocal lattice and weights: A                                       
   0.00000000  0.00000000  0.00000000       0.031
   0.25000000 -0.00000000  0.00000000       0.188
   0.50000000 -0.00000000  0.00000000       0.094
   0.25000000  0.25000000  0.00000000       0.188
   0.00000000  0.00000000  0.50000000       0.031
   0.25000000 -0.00000000  0.50000000       0.188
   0.50000000 -0.00000000  0.50000000       0.094
   0.25000000  0.25000000  0.50000000       0.188
 
 position of ions in fractional coordinates (direct lattice) 
   0.33333333  0.66666667  0.25000000
   0.66666667  0.33333333  0.75000000
   0.33333333  0.66666667  0.75000000
   0.66666667  0.33333333  0.25000000
 
 position of ions in cartesian coordinates  (Angst):
   0.00000000  1.45055111  1.92681625
   1.25621411  0.72527556  5.78044875
   0.00000000  1.45055111  5.78044875
   1.25621411  0.72527556  1.92681625
 


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


 k-point   1 :   0.0000 0.0000 0.0000  plane waves:    1133
 k-point   2 :   0.2500-0.0000 0.0000  plane waves:    1136
 k-point   3 :   0.5000-0.0000 0.0000  plane waves:    1140
 k-point   4 :   0.2500 0.2500 0.0000  plane waves:    1135
 k-point   5 :   0.0000 0.0000 0.5000  plane waves:    1132
 k-point   6 :   0.2500-0.0000 0.5000  plane waves:    1144
 k-point   7 :   0.5000-0.0000 0.5000  plane waves:    1128
 k-point   8 :   0.2500 0.2500 0.5000  plane waves:    1126

 maximum and minimum number of plane-waves per node :      1144     1126

 maximum number of plane-waves:      1144
 maximum index in each direction: 
   IXMAX=    4   IYMAX=    4   IZMAX=   14
   IXMIN=   -5   IYMIN=   -4   IZMIN=  -14


 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    50661. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       1244. kBytes
   fftplans  :       3366. kBytes
   grid      :       6406. kBytes
   one-center:         12. kBytes
   wavefun   :       9633. kBytes
 
     INWAV:  cpu time    0.0000: real time    0.0000
 Broyden mixing: mesh for mixing (old mesh)
   NGX =  9   NGY =  9   NGZ = 29
  (NGX  = 40   NGY  = 40   NGZ  =120)
  gives a total of   2349 points

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


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


 Maximum index for augmentation-charges         4308 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.509
 Maximum number of real-space cells 4x 4x 2
 Maximum number of reciprocal cells 2x 2x 5

    FEWALD:  cpu time    0.0005: real time    0.0005


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


    POTLOK:  cpu time    0.0165: real time    0.0165
    SETDIJ:  cpu time    0.0010: real time    0.0010
     EDDAV:  cpu time    0.5968: real time    0.6063
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.6146: real time    0.6240

 eigenvalue-minimisations  :  2048
 total energy-change (2. order) : 0.1169064E+03  (-0.2793891E+03)
 number of electron      16.0000000 magnetization 
 augmentation part       16.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        33.78354684
  Ewald energy   TEWEN  =      -405.89709548
  -Hartree energ DENC   =      -245.52857014
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        53.94541839
  PAW double counting   =       496.86519423     -497.53652252
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         9.86387368
  atomic energy  EATOM  =       671.41057895
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       116.90642395 eV

  energy without entropy =      116.90642395  energy(sigma->0) =      116.90642395


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




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


     EDDAV:  cpu time    0.6914: real time    0.6916
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.6916: real time    0.6917

 eigenvalue-minimisations  :  2448
 total energy-change (2. order) :-0.1502186E+03  (-0.1336264E+03)
 number of electron      16.0000000 magnetization 
 augmentation part       16.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        33.78354684
  Ewald energy   TEWEN  =      -405.89709548
  -Hartree energ DENC   =      -245.52857014
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        53.94541839
  PAW double counting   =       496.86519423     -497.53652252
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -140.35468661
  atomic energy  EATOM  =       671.41057895
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -33.31213634 eV

  energy without entropy =      -33.31213634  energy(sigma->0) =      -33.31213634


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




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


     EDDAV:  cpu time    0.7792: real time    0.7795
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.7794: real time    0.7797

 eigenvalue-minimisations  :  2408
 total energy-change (2. order) :-0.5519224E+01  (-0.5449221E+01)
 number of electron      16.0000000 magnetization 
 augmentation part       16.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        33.78354684
  Ewald energy   TEWEN  =      -405.89709548
  -Hartree energ DENC   =      -245.52857014
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        53.94541839
  PAW double counting   =       496.86519423     -497.53652252
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -145.87391084
  atomic energy  EATOM  =       671.41057895
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -38.83136058 eV

  energy without entropy =      -38.83136058  energy(sigma->0) =      -38.83136058


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




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


     EDDAV:  cpu time    0.6907: real time    0.6907
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.6908: real time    0.6908

 eigenvalue-minimisations  :  2392
 total energy-change (2. order) :-0.6214876E-02  (-0.6214156E-02)
 number of electron      16.0000000 magnetization 
 augmentation part       16.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        33.78354684
  Ewald energy   TEWEN  =      -405.89709548
  -Hartree energ DENC   =      -245.52857014
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        53.94541839
  PAW double counting   =       496.86519423     -497.53652252
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -145.88012572
  atomic energy  EATOM  =       671.41057895
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -38.83757545 eV

  energy without entropy =      -38.83757545  energy(sigma->0) =      -38.83757545


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




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


     EDDAV:  cpu time    0.8971: real time    0.8971
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.0167: real time    0.0167
    MIXING:  cpu time    0.0012: real time    0.0012
    --------------------------------------------
      LOOP:  cpu time    0.9156: real time    0.9156

 eigenvalue-minimisations  :  2368
 total energy-change (2. order) :-0.1636412E-05  (-0.1636422E-05)
 number of electron      16.0000000 magnetization 
 augmentation part        0.6258524 magnetization 

 Broyden mixing:
  rms(total) = 0.11244E+01    rms(broyden)= 0.11241E+01
  rms(prec ) = 0.16523E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        33.78354684
  Ewald energy   TEWEN  =      -405.89709548
  -Hartree energ DENC   =      -245.52857014
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        53.94541839
  PAW double counting   =       496.86519423     -497.53652252
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -145.88012736
  atomic energy  EATOM  =       671.41057895
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -38.83757709 eV

  energy without entropy =      -38.83757709  energy(sigma->0) =      -38.83757709


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




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


    POTLOK:  cpu time    0.0374: real time    0.0374
    SETDIJ:  cpu time    0.0025: real time    0.0025
     EDDAV:  cpu time    0.8619: real time    0.8619
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0065: real time    0.0065
    MIXING:  cpu time    0.0006: real time    0.0006
    --------------------------------------------
      LOOP:  cpu time    0.9090: real time    0.9090

 eigenvalue-minimisations  :  2696
 total energy-change (2. order) : 0.3240191E+01  (-0.7502305E-02)
 number of electron      16.0000000 magnetization 
 augmentation part        0.4921644 magnetization 

 Broyden mixing:
  rms(total) = 0.53204E+00    rms(broyden)= 0.53196E+00
  rms(prec ) = 0.66818E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0769
  1.0769

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        33.78354684
  Ewald energy   TEWEN  =      -405.89709548
  -Hartree energ DENC   =      -275.53783427
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        55.74269854
  PAW double counting   =       900.91086650     -902.04149992
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -113.96864722
  atomic energy  EATOM  =       671.41057895
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -35.59738606 eV

  energy without entropy =      -35.59738606  energy(sigma->0) =      -35.59738606


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




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


    POTLOK:  cpu time    0.0152: real time    0.0152
    SETDIJ:  cpu time    0.0010: real time    0.0010
     EDDAV:  cpu time    0.6994: real time    0.6994
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0065: real time    0.0065
    MIXING:  cpu time    0.0006: real time    0.0006
    --------------------------------------------
      LOOP:  cpu time    0.7229: real time    0.7228

 eigenvalue-minimisations  :  2416
 total energy-change (2. order) : 0.3395063E+00  (-0.3759961E-02)
 number of electron      16.0000000 magnetization 
 augmentation part        0.4801585 magnetization 

 Broyden mixing:
  rms(total) = 0.30653E+00    rms(broyden)= 0.30652E+00
  rms(prec ) = 0.37162E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7737
  1.0447  2.5027

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        33.78354684
  Ewald energy   TEWEN  =      -405.89709548
  -Hartree energ DENC   =      -284.41342025
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        56.17653897
  PAW double counting   =      1269.12936236    -1270.44303531
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -105.00435580
  atomic energy  EATOM  =       671.41057895
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -35.25787973 eV

  energy without entropy =      -35.25787973  energy(sigma->0) =      -35.25787973


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




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


    POTLOK:  cpu time    0.0152: real time    0.0152
    SETDIJ:  cpu time    0.0010: real time    0.0010
     EDDAV:  cpu time    0.7032: real time    0.7033
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0070: real time    0.0070
    MIXING:  cpu time    0.0006: real time    0.0006
    --------------------------------------------
      LOOP:  cpu time    0.7271: real time    0.7272

 eigenvalue-minimisations  :  2328
 total energy-change (2. order) : 0.9916317E-01  (-0.9462007E-03)
 number of electron      16.0000000 magnetization 
 augmentation part        0.4723116 magnetization 

 Broyden mixing:
  rms(total) = 0.35984E-01    rms(broyden)= 0.35948E-01
  rms(prec ) = 0.46302E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6448
  1.0314  2.2588  1.6443

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        33.78354684
  Ewald energy   TEWEN  =      -405.89709548
  -Hartree energ DENC   =      -294.00239859
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        56.66220051
  PAW double counting   =      1831.94463546    -1833.43734717
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -95.62283706
  atomic energy  EATOM  =       671.41057895
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -35.15871656 eV

  energy without entropy =      -35.15871656  energy(sigma->0) =      -35.15871656


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




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


    POTLOK:  cpu time    0.0162: real time    0.0162
    SETDIJ:  cpu time    0.0011: real time    0.0011
     EDDAV:  cpu time    0.8330: real time    0.8341
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0065: real time    0.0065
    MIXING:  cpu time    0.0006: real time    0.0006
    --------------------------------------------
      LOOP:  cpu time    0.8575: real time    0.8587

 eigenvalue-minimisations  :  2256
 total energy-change (2. order) :-0.2054901E-02  (-0.2083226E-03)
 number of electron      16.0000000 magnetization 
 augmentation part        0.4731189 magnetization 

 Broyden mixing:
  rms(total) = 0.13094E-01    rms(broyden)= 0.13084E-01
  rms(prec ) = 0.17371E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6855
  1.0318  1.0318  2.3392  2.3392

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        33.78354684
  Ewald energy   TEWEN  =      -405.89709548
  -Hartree energ DENC   =      -293.75949166
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        56.65484112
  PAW double counting   =      1839.26105846    -1840.72934980
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -95.88485989
  atomic energy  EATOM  =       671.41057895
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -35.16077146 eV

  energy without entropy =      -35.16077146  energy(sigma->0) =      -35.16077146


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




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


    POTLOK:  cpu time    0.0176: real time    0.0176
    SETDIJ:  cpu time    0.0011: real time    0.0011
     EDDAV:  cpu time    0.7766: real time    0.7775
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0065: real time    0.0065
    MIXING:  cpu time    0.0006: real time    0.0006
    --------------------------------------------
      LOOP:  cpu time    0.8026: real time    0.8034

 eigenvalue-minimisations  :  2344
 total energy-change (2. order) :-0.8797208E-03  (-0.1470727E-04)
 number of electron      16.0000000 magnetization 
 augmentation part        0.4733312 magnetization 

 Broyden mixing:
  rms(total) = 0.37291E-02    rms(broyden)= 0.37272E-02
  rms(prec ) = 0.47314E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7182
  2.6469  2.2398  1.7422  0.9390  1.0228

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        33.78354684
  Ewald energy   TEWEN  =      -405.89709548
  -Hartree energ DENC   =      -293.99020598
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        56.66901546
  PAW double counting   =      1857.62465314    -1859.08811349
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -95.67403061
  atomic energy  EATOM  =       671.41057895
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -35.16165118 eV

  energy without entropy =      -35.16165118  energy(sigma->0) =      -35.16165118


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




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


    POTLOK:  cpu time    0.0155: real time    0.0155
    SETDIJ:  cpu time    0.0010: real time    0.0010
     EDDAV:  cpu time    0.6924: real time    0.6924
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0064: real time    0.0064
    MIXING:  cpu time    0.0006: real time    0.0006
    --------------------------------------------
      LOOP:  cpu time    0.7161: real time    0.7161

 eigenvalue-minimisations  :  2320
 total energy-change (2. order) :-0.1059942E-03  (-0.1579222E-05)
 number of electron      16.0000000 magnetization 
 augmentation part        0.4732552 magnetization 

 Broyden mixing:
  rms(total) = 0.13729E-02    rms(broyden)= 0.13722E-02
  rms(prec ) = 0.15685E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7743
  2.9492  2.5066  2.0792  1.0000  1.0000  1.1110

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        33.78354684
  Ewald energy   TEWEN  =      -405.89709548
  -Hartree energ DENC   =      -294.10375841
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        56.67501881
  PAW double counting   =      1853.45464578    -1854.91844646
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -95.56624720
  atomic energy  EATOM  =       671.41057895
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -35.16175717 eV

  energy without entropy =      -35.16175717  energy(sigma->0) =      -35.16175717


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




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


    POTLOK:  cpu time    0.0155: real time    0.0156
    SETDIJ:  cpu time    0.0010: real time    0.0010
     EDDAV:  cpu time    0.6500: real time    0.6500
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0064: real time    0.0064
    MIXING:  cpu time    0.0006: real time    0.0006
    --------------------------------------------
      LOOP:  cpu time    0.6738: real time    0.6738

 eigenvalue-minimisations  :  2336
 total energy-change (2. order) :-0.1176582E-04  (-0.2382653E-06)
 number of electron      16.0000000 magnetization 
 augmentation part        0.4732452 magnetization 

 Broyden mixing:
  rms(total) = 0.25985E-03    rms(broyden)= 0.25938E-03
  rms(prec ) = 0.30028E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8879
  3.1519  2.6254  2.3003  2.1298  0.9902  0.9902  1.0273

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        33.78354684
  Ewald energy   TEWEN  =      -405.89709548
  -Hartree energ DENC   =      -294.12546229
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        56.67608788
  PAW double counting   =      1850.42903389    -1851.89266917
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -95.54578954
  atomic energy  EATOM  =       671.41057895
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -35.16176894 eV

  energy without entropy =      -35.16176894  energy(sigma->0) =      -35.16176894


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




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


    POTLOK:  cpu time    0.0152: real time    0.0152
    SETDIJ:  cpu time    0.0010: real time    0.0010
     EDDAV:  cpu time    0.7428: real time    0.7434
       DOS:  cpu time    0.0002: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.7590: real time    0.7597

 eigenvalue-minimisations  :  2336
 total energy-change (2. order) :-0.5936067E-06  (-0.1368631E-07)
 number of electron      16.0000000 magnetization 
 augmentation part        0.4732452 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        33.78354684
  Ewald energy   TEWEN  =      -405.89709548
  -Hartree energ DENC   =      -294.12900136
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        56.67627042
  PAW double counting   =      1850.84206541    -1852.30564001
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -95.54249431
  atomic energy  EATOM  =       671.41057895
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -35.16176953 eV

  energy without entropy =      -35.16176953  energy(sigma->0) =      -35.16176953


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




 average (electrostatic) potential at core
  the test charge radii are     0.7672  0.7089
  (the norm of the test charge is              1.0000)
       1 -30.1673       2 -30.1673       3 -66.0737       4 -66.0737
 
 
 
 E-fermi :   1.1955     XC(G=0):  -9.0745     alpha+bet : -9.3930

 Fermi energy:         1.1954969925

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -16.5161      2.00000
      2     -16.4304      2.00000
      3      -4.5331      2.00000
      4      -3.5625      2.00000
      5      -0.2101      2.00000
      6      -0.2101      2.00000
      7      -0.2028      2.00000
      8      -0.2028      2.00000
      9       5.7245      0.00000
     10       9.7039      0.00000
     11      12.0642      0.00000
     12      12.6382      0.00000
     13      12.6382      0.00000
     14      12.6712      0.00000
     15      12.6712      0.00000
     16      13.7425      0.00000
     17      15.0567      0.00000
     18      15.8497      0.00000
     19      18.8924      0.00000
     20      24.6707      0.00000
     21      26.2564      0.00000
     22      26.7185      0.00000
     23      29.8886      0.00000
     24      29.8886      0.00000
     25      31.9275      0.00000
     26      31.9275      0.00000
     27      32.3576      0.00000
     28      32.6666      0.00000
     29      32.6666      0.00000
     30      33.8568      0.00000
     31      35.8589      0.00000
     32      35.8589      0.00000
     33      35.9892      0.00000
     34      35.9892      0.00000
     35      36.8868      0.00000
     36      36.8868      0.00000
     37      38.2823      0.00000
     38      38.5112      0.00000
     39      39.2311      0.00000
     40      40.4604      0.00000
     41      41.8715      0.00000
     42      43.5266      0.00000
     43      43.5266      0.00000
     44      43.7133      0.00000
     45      43.7133      0.00000
     46      45.9754      0.00000
     47      45.9754      0.00000
     48      48.8840      0.00000
     49      48.8840      0.00000
     50      48.9837      0.00000
     51      51.2320      0.00000
     52      51.2320      0.00000
     53      51.4468      0.00000
     54      51.7047      0.00000
     55      55.1012      0.00000
     56      55.1012      0.00000
     57      55.1127      0.00000
     58      55.5589      0.00000
     59      58.8265      0.00000
     60      61.1641      0.00000
     61      61.1641      0.00000
     62      62.4271      0.00000
     63      62.4271      0.00000
     64      65.0720      0.00000
     65      65.7098      0.00000
     66      65.7098      0.00000
     67      67.9089      0.00000
     68      67.9089      0.00000
     69      68.3516      0.00000
     70      71.5454      0.00000
     71      74.0796      0.00000
     72      74.0796      0.00000
     73      74.4614      0.00000
     74      74.4614      0.00000
     75      78.1639      0.00000
     76      78.7471      0.00000
     77      80.0167      0.00000
     78      80.2767      0.00000
     79      80.3785      0.00000
     80      80.9488      0.00000
     81      80.9488      0.00000
     82      84.3302      0.00000
     83      84.7529      0.00000
     84      84.7744      0.00000
     85      84.7744      0.00000
     86      87.4376      0.00000
     87      87.4376      0.00000
     88      88.5472      0.00000
     89      88.5472      0.00000
     90      90.9741      0.00000
     91      91.3144      0.00000
     92      91.6088      0.00000
     93      91.6088      0.00000
     94      93.7378      0.00000
     95      93.9628      0.00000
     96      93.9628      0.00000
     97      94.4101      0.00000
     98      94.8018      0.00000
     99      94.8018      0.00000
    100      95.0550      0.00000
    101      95.0550      0.00000
    102      95.2966      0.00000
    103      95.2966      0.00000
    104      95.7254      0.00000
    105      96.8871      0.00000
    106      97.5945      0.00000
    107      97.5945      0.00000
    108      98.7935      0.00000
    109      98.7935      0.00000
    110      98.8167      0.00000
    111     101.3283      0.00000
    112     101.3283      0.00000
    113     101.6711      0.00000
    114     104.0675      0.00000
    115     104.0675      0.00000
    116     104.1119      0.00000
    117     105.0523      0.00000
    118     106.6452      0.00000
    119     108.5804      0.00000
    120     108.5804      0.00000
    121     108.8673      0.00000
    122     108.8673      0.00000
    123     110.4378      0.00000
    124     110.9393      0.00000
    125     110.9573      0.00000
    126     111.4352      0.00000
    127     111.5246      0.00000
    128     111.7307      0.00000

 k-point     2 :       0.2500   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -15.3642      2.00000
      2     -15.2927      2.00000
      3      -3.9504      2.00000
      4      -3.9409      2.00000
      5      -2.9396      2.00000
      6      -2.0748      2.00000
      7      -1.8131      2.00000
      8      -1.8008      2.00000
      9       7.6118      0.00000
     10       9.3550      0.00000
     11      10.3533      0.00000
     12      11.5372      0.00000
     13      12.2014      0.00000
     14      14.0291      0.00000
     15      15.1132      0.00000
     16      17.0643      0.00000
     17      17.1042      0.00000
     18      18.0477      0.00000
     19      20.3320      0.00000
     20      21.2202      0.00000
     21      23.2840      0.00000
     22      24.9902      0.00000
     23      25.2349      0.00000
     24      27.7053      0.00000
     25      28.9829      0.00000
     26      29.2605      0.00000
     27      29.8557      0.00000
     28      30.4978      0.00000
     29      30.7872      0.00000
     30      32.8637      0.00000
     31      35.6554      0.00000
     32      35.9279      0.00000
     33      36.1458      0.00000
     34      37.5625      0.00000
     35      38.2485      0.00000
     36      40.0346      0.00000
     37      40.1852      0.00000
     38      42.4612      0.00000
     39      43.4641      0.00000
     40      43.9941      0.00000
     41      43.9959      0.00000
     42      45.0204      0.00000
     43      45.5778      0.00000
     44      46.2344      0.00000
     45      46.9398      0.00000
     46      48.2948      0.00000
     47      48.9923      0.00000
     48      49.1261      0.00000
     49      49.1317      0.00000
     50      51.2360      0.00000
     51      52.1197      0.00000
     52      54.5291      0.00000
     53      55.9956      0.00000
     54      56.0023      0.00000
     55      56.3831      0.00000
     56      56.8580      0.00000
     57      57.0561      0.00000
     58      57.3234      0.00000
     59      58.0622      0.00000
     60      58.1505      0.00000
     61      60.6519      0.00000
     62      64.1146      0.00000
     63      64.9347      0.00000
     64      66.0507      0.00000
     65      66.1612      0.00000
     66      66.8737      0.00000
     67      67.4672      0.00000
     68      69.0046      0.00000
     69      69.5492      0.00000
     70      72.5016      0.00000
     71      72.8638      0.00000
     72      72.9947      0.00000
     73      73.8551      0.00000
     74      74.6475      0.00000
     75      74.9220      0.00000
     76      76.0111      0.00000
     77      76.2302      0.00000
     78      76.8672      0.00000
     79      77.2876      0.00000
     80      77.5062      0.00000
     81      78.9801      0.00000
     82      79.4115      0.00000
     83      79.7521      0.00000
     84      80.4109      0.00000
     85      80.4373      0.00000
     86      82.4357      0.00000
     87      84.3124      0.00000
     88      84.3627      0.00000
     89      84.7373      0.00000
     90      85.1566      0.00000
     91      85.3723      0.00000
     92      86.1939      0.00000
     93      87.3682      0.00000
     94      89.0312      0.00000
     95      90.2361      0.00000
     96      90.4620      0.00000
     97      91.4539      0.00000
     98      92.0765      0.00000
     99      93.8700      0.00000
    100      95.0250      0.00000
    101      95.2091      0.00000
    102      95.9730      0.00000
    103      96.3099      0.00000
    104      96.7814      0.00000
    105      96.8064      0.00000
    106      97.5233      0.00000
    107      98.1295      0.00000
    108      98.5617      0.00000
    109      98.5720      0.00000
    110      98.8051      0.00000
    111     100.3075      0.00000
    112     100.8226      0.00000
    113     101.1302      0.00000
    114     102.7328      0.00000
    115     102.8623      0.00000
    116     103.5959      0.00000
    117     103.6601      0.00000
    118     104.0127      0.00000
    119     105.4711      0.00000
    120     105.5647      0.00000
    121     105.6333      0.00000
    122     107.5663      0.00000
    123     108.1753      0.00000
    124     108.4469      0.00000
    125     109.3411      0.00000
    126     109.9295      0.00000
    127     110.6453      0.00000
    128     110.7208      0.00000

 k-point     3 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -13.4250      2.00000
      2     -13.4061      2.00000
      3      -7.7195      2.00000
      4      -7.7001      2.00000
      5      -2.9826      2.00000
      6      -2.9681      2.00000
      7       0.0176      2.00000
      8       0.4301      2.00000
      9       5.6016      0.00000
     10       6.2717      0.00000
     11      10.5312      0.00000
     12      11.0146      0.00000
     13      13.3487      0.00000
     14      14.1209      0.00000
     15      15.6297      0.00000
     16      17.3605      0.00000
     17      19.7173      0.00000
     18      20.3458      0.00000
     19      21.1594      0.00000
     20      22.6771      0.00000
     21      22.8154      0.00000
     22      23.2992      0.00000
     23      25.8060      0.00000
     24      26.1246      0.00000
     25      26.6365      0.00000
     26      27.0110      0.00000
     27      28.9339      0.00000
     28      29.1554      0.00000
     29      30.4225      0.00000
     30      31.6376      0.00000
     31      31.9702      0.00000
     32      35.3243      0.00000
     33      35.4780      0.00000
     34      38.3229      0.00000
     35      38.6560      0.00000
     36      39.1969      0.00000
     37      40.1305      0.00000
     38      40.9705      0.00000
     39      42.0499      0.00000
     40      43.7583      0.00000
     41      45.0623      0.00000
     42      49.0717      0.00000
     43      51.4129      0.00000
     44      51.7420      0.00000
     45      51.9227      0.00000
     46      53.3912      0.00000
     47      53.8200      0.00000
     48      54.4579      0.00000
     49      54.6725      0.00000
     50      55.2145      0.00000
     51      55.7285      0.00000
     52      57.2471      0.00000
     53      57.6159      0.00000
     54      58.0851      0.00000
     55      58.1261      0.00000
     56      58.6992      0.00000
     57      59.0120      0.00000
     58      59.4909      0.00000
     59      60.0085      0.00000
     60      60.9472      0.00000
     61      61.6638      0.00000
     62      62.0569      0.00000
     63      63.1780      0.00000
     64      64.2744      0.00000
     65      64.5188      0.00000
     66      66.4516      0.00000
     67      66.6568      0.00000
     68      67.5703      0.00000
     69      69.0565      0.00000
     70      70.6590      0.00000
     71      70.7074      0.00000
     72      71.4239      0.00000
     73      71.4369      0.00000
     74      72.2221      0.00000
     75      72.2240      0.00000
     76      72.2890      0.00000
     77      72.9369      0.00000
     78      74.2900      0.00000
     79      74.4217      0.00000
     80      74.7155      0.00000
     81      75.5955      0.00000
     82      77.2820      0.00000
     83      78.1522      0.00000
     84      78.9435      0.00000
     85      79.7821      0.00000
     86      80.4355      0.00000
     87      81.3816      0.00000
     88      81.6200      0.00000
     89      83.4241      0.00000
     90      84.0204      0.00000
     91      84.4583      0.00000
     92      85.8457      0.00000
     93      86.3970      0.00000
     94      86.4884      0.00000
     95      87.0317      0.00000
     96      87.3925      0.00000
     97      87.8053      0.00000
     98      88.3268      0.00000
     99      88.4083      0.00000
    100      88.5220      0.00000
    101      88.9478      0.00000
    102      89.7188      0.00000
    103      90.1092      0.00000
    104      90.5555      0.00000
    105      94.7719      0.00000
    106      96.4379      0.00000
    107      97.5597      0.00000
    108      99.8408      0.00000
    109     100.8349      0.00000
    110     100.9039      0.00000
    111     101.0794      0.00000
    112     102.4084      0.00000
    113     103.4890      0.00000
    114     103.8649      0.00000
    115     103.9308      0.00000
    116     103.9539      0.00000
    117     103.9807      0.00000
    118     104.5361      0.00000
    119     105.0166      0.00000
    120     105.2144      0.00000
    121     105.2269      0.00000
    122     106.5777      0.00000
    123     107.0164      0.00000
    124     107.6880      0.00000
    125     107.7784      0.00000
    126     107.9388      0.00000
    127     108.1316      0.00000
    128     108.3235      0.00000

 k-point     4 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1     -13.5538      2.00000
      2     -13.5153      2.00000
      3      -6.4359      2.00000
      4      -6.4209      2.00000
      5      -4.7222      2.00000
      6      -4.7070      2.00000
      7      -0.2584      2.00000
      8       0.2951      2.00000
      9       6.8070      0.00000
     10       6.8974      0.00000
     11      11.1793      0.00000
     12      13.4326      0.00000
     13      14.6778      0.00000
     14      14.7791      0.00000
     15      15.6675      0.00000
     16      16.9587      0.00000
     17      17.3252      0.00000
     18      18.1683      0.00000
     19      19.8964      0.00000
     20      20.4059      0.00000
     21      20.8905      0.00000
     22      22.3684      0.00000
     23      23.7113      0.00000
     24      26.7079      0.00000
     25      28.4955      0.00000
     26      28.6970      0.00000
     27      29.9128      0.00000
     28      30.4208      0.00000
     29      30.5117      0.00000
     30      31.7642      0.00000
     31      32.4187      0.00000
     32      35.8736      0.00000
     33      36.6910      0.00000
     34      40.0899      0.00000
     35      40.1915      0.00000
     36      41.1336      0.00000
     37      41.7354      0.00000
     38      42.8560      0.00000
     39      45.1328      0.00000
     40      45.2294      0.00000
     41      46.1498      0.00000
     42      46.1821      0.00000
     43      46.9346      0.00000
     44      47.1943      0.00000
     45      47.8698      0.00000
     46      50.1959      0.00000
     47      50.4234      0.00000
     48      52.9863      0.00000
     49      53.0690      0.00000
     50      53.4655      0.00000
     51      54.5205      0.00000
     52      55.7105      0.00000
     53      57.5351      0.00000
     54      58.2372      0.00000
     55      58.3546      0.00000
     56      58.8014      0.00000
     57      60.3862      0.00000
     58      61.6201      0.00000
     59      62.0577      0.00000
     60      62.8181      0.00000
     61      63.9717      0.00000
     62      64.5574      0.00000
     63      64.5987      0.00000
     64      65.2239      0.00000
     65      66.0352      0.00000
     66      66.7566      0.00000
     67      66.8356      0.00000
     68      67.4191      0.00000
     69      67.4898      0.00000
     70      68.1440      0.00000
     71      68.7566      0.00000
     72      69.1362      0.00000
     73      71.4620      0.00000
     74      71.7541      0.00000
     75      72.8019      0.00000
     76      74.1987      0.00000
     77      75.0378      0.00000
     78      75.0495      0.00000
     79      75.7284      0.00000
     80      75.9718      0.00000
     81      78.1868      0.00000
     82      78.3030      0.00000
     83      78.3793      0.00000
     84      79.2409      0.00000
     85      81.9295      0.00000
     86      82.1291      0.00000
     87      82.3607      0.00000
     88      82.4407      0.00000
     89      83.7474      0.00000
     90      84.0288      0.00000
     91      84.7519      0.00000
     92      85.4167      0.00000
     93      85.4186      0.00000
     94      88.1647      0.00000
     95      88.5196      0.00000
     96      88.7566      0.00000
     97      88.9178      0.00000
     98      88.9744      0.00000
     99      89.1569      0.00000
    100      89.5619      0.00000
    101      90.7291      0.00000
    102      92.0588      0.00000
    103      92.8620      0.00000
    104      93.2097      0.00000
    105      93.2111      0.00000
    106      93.5604      0.00000
    107      93.8759      0.00000
    108      94.7665      0.00000
    109      95.6872      0.00000
    110      96.1632      0.00000
    111      96.3033      0.00000
    112      97.1711      0.00000
    113      98.1308      0.00000
    114      98.3104      0.00000
    115      98.5330      0.00000
    116      99.6014      0.00000
    117     100.3816      0.00000
    118     100.9497      0.00000
    119     102.0292      0.00000
    120     102.9367      0.00000
    121     104.4650      0.00000
    122     105.1520      0.00000
    123     106.4549      0.00000
    124     106.6788      0.00000
    125     107.9330      0.00000
    126     108.2477      0.00000
    127     110.8228      0.00000
    128     111.8617      0.00000

 k-point     5 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -16.4737      2.00000
      2     -16.4737      2.00000
      3      -4.0845      2.00000
      4      -4.0845      2.00000
      5      -0.2063      2.00000
      6      -0.2063      2.00000
      7      -0.2063      2.00000
      8      -0.2063      2.00000
      9       7.3327      0.00000
     10       7.3327      0.00000
     11      12.6548      0.00000
     12      12.6548      0.00000
     13      12.6548      0.00000
     14      12.6548      0.00000
     15      13.2445      0.00000
     16      13.2445      0.00000
     17      15.3655      0.00000
     18      15.3655      0.00000
     19      21.5693      0.00000
     20      21.5693      0.00000
     21      26.5635      0.00000
     22      26.5635      0.00000
     23      30.6573      0.00000
     24      30.6573      0.00000
     25      30.6573      0.00000
     26      30.6573      0.00000
     27      33.3159      0.00000
     28      33.3159      0.00000
     29      33.6095      0.00000
     30      33.6095      0.00000
     31      33.6095      0.00000
     32      33.6095      0.00000
     33      38.6328      0.00000
     34      38.6328      0.00000
     35      38.7194      0.00000
     36      38.7194      0.00000
     37      38.7194      0.00000
     38      38.7194      0.00000
     39      39.4955      0.00000
     40      39.4955      0.00000
     41      40.7508      0.00000
     42      40.7508      0.00000
     43      40.7508      0.00000
     44      40.7508      0.00000
     45      45.7664      0.00000
     46      45.7664      0.00000
     47      49.7052      0.00000
     48      49.7052      0.00000
     49      49.7052      0.00000
     50      49.7052      0.00000
     51      50.2498      0.00000
     52      50.2498      0.00000
     53      53.0430      0.00000
     54      53.0430      0.00000
     55      53.0430      0.00000
     56      53.0430      0.00000
     57      55.0746      0.00000
     58      55.0746      0.00000
     59      59.0288      0.00000
     60      59.0288      0.00000
     61      59.0288      0.00000
     62      59.0288      0.00000
     63      65.9219      0.00000
     64      65.9219      0.00000
     65      68.3071      0.00000
     66      68.3071      0.00000
     67      71.2686      0.00000
     68      71.2686      0.00000
     69      71.2686      0.00000
     70      71.2686      0.00000
     71      74.0357      0.00000
     72      74.0357      0.00000
     73      74.7100      0.00000
     74      74.7100      0.00000
     75      74.7100      0.00000
     76      74.7100      0.00000
     77      76.9118      0.00000
     78      76.9118      0.00000
     79      76.9118      0.00000
     80      76.9118      0.00000
     81      80.3277      0.00000
     82      80.3277      0.00000
     83      86.1930      0.00000
     84      86.1930      0.00000
     85      88.6598      0.00000
     86      88.6598      0.00000
     87      90.5426      0.00000
     88      90.5426      0.00000
     89      90.5426      0.00000
     90      90.5426      0.00000
     91      91.0760      0.00000
     92      91.0760      0.00000
     93      93.4746      0.00000
     94      93.4746      0.00000
     95      93.4746      0.00000
     96      93.4746      0.00000
     97      95.8769      0.00000
     98      95.8769      0.00000
     99      95.8769      0.00000
    100      95.8769      0.00000
    101      96.7763      0.00000
    102      96.7763      0.00000
    103      98.1641      0.00000
    104      98.1641      0.00000
    105      99.8969      0.00000
    106      99.8969      0.00000
    107      99.8969      0.00000
    108      99.8969      0.00000
    109     100.9688      0.00000
    110     100.9688      0.00000
    111     100.9688      0.00000
    112     100.9688      0.00000
    113     101.3086      0.00000
    114     101.3086      0.00000
    115     101.9287      0.00000
    116     101.9287      0.00000
    117     101.9287      0.00000
    118     101.9287      0.00000
    119     104.9279      0.00000
    120     104.9279      0.00000
    121     104.9279      0.00000
    122     104.9279      0.00000
    123     105.4766      0.00000
    124     105.4766      0.00000
    125     107.3513      0.00000
    126     107.3518      0.00000
    127     108.8450      0.00000
    128     108.8450      0.00000

 k-point     6 :       0.2500   -0.0000    0.5000
  band No.  band energies     occupation 
      1     -15.3288      2.00000
      2     -15.3288      2.00000
      3      -3.9487      2.00000
      4      -3.9487      2.00000
      5      -2.5311      2.00000
      6      -2.5311      2.00000
      7      -1.8070      2.00000
      8      -1.8070      2.00000
      9       8.6259      0.00000
     10       8.6259      0.00000
     11      10.9195      0.00000
     12      10.9195      0.00000
     13      12.3285      0.00000
     14      12.3285      0.00000
     15      17.0837      0.00000
     16      17.0837      0.00000
     17      17.3234      0.00000
     18      17.3234      0.00000
     19      20.7883      0.00000
     20      20.7883      0.00000
     21      24.5652      0.00000
     22      24.5652      0.00000
     23      26.1074      0.00000
     24      26.1074      0.00000
     25      28.2938      0.00000
     26      28.2938      0.00000
     27      29.7521      0.00000
     28      29.7521      0.00000
     29      33.7806      0.00000
     30      33.7806      0.00000
     31      33.9329      0.00000
     32      33.9329      0.00000
     33      37.0214      0.00000
     34      37.0214      0.00000
     35      40.8531      0.00000
     36      40.8531      0.00000
     37      42.1179      0.00000
     38      42.1179      0.00000
     39      42.3992      0.00000
     40      42.3992      0.00000
     41      44.0563      0.00000
     42      44.0563      0.00000
     43      46.4930      0.00000
     44      46.4930      0.00000
     45      48.6378      0.00000
     46      48.6378      0.00000
     47      48.8866      0.00000
     48      48.8866      0.00000
     49      50.3547      0.00000
     50      50.3547      0.00000
     51      51.3400      0.00000
     52      51.3400      0.00000
     53      51.9643      0.00000
     54      51.9643      0.00000
     55      56.9295      0.00000
     56      56.9295      0.00000
     57      59.1768      0.00000
     58      59.1768      0.00000
     59      63.2079      0.00000
     60      63.2079      0.00000
     61      63.2127      0.00000
     62      63.2127      0.00000
     63      63.9197      0.00000
     64      63.9197      0.00000
     65      66.2331      0.00000
     66      66.2331      0.00000
     67      68.9164      0.00000
     68      68.9164      0.00000
     69      69.0898      0.00000
     70      69.0898      0.00000
     71      71.8342      0.00000
     72      71.8342      0.00000
     73      72.7505      0.00000
     74      72.7505      0.00000
     75      74.1329      0.00000
     76      74.1329      0.00000
     77      75.4157      0.00000
     78      75.4157      0.00000
     79      79.3795      0.00000
     80      79.3795      0.00000
     81      80.3747      0.00000
     82      80.3747      0.00000
     83      81.5554      0.00000
     84      81.5554      0.00000
     85      82.2256      0.00000
     86      82.2256      0.00000
     87      83.8873      0.00000
     88      83.8873      0.00000
     89      85.5440      0.00000
     90      85.5440      0.00000
     91      86.1640      0.00000
     92      86.1640      0.00000
     93      86.6040      0.00000
     94      86.6040      0.00000
     95      90.8143      0.00000
     96      90.8143      0.00000
     97      93.0997      0.00000
     98      93.0997      0.00000
     99      95.3862      0.00000
    100      95.3862      0.00000
    101      95.7925      0.00000
    102      95.7925      0.00000
    103      96.6407      0.00000
    104      96.6407      0.00000
    105      96.7587      0.00000
    106      96.7587      0.00000
    107      97.8627      0.00000
    108      97.8627      0.00000
    109      98.4687      0.00000
    110      98.4687      0.00000
    111      98.5995      0.00000
    112      98.5995      0.00000
    113      99.8303      0.00000
    114      99.8303      0.00000
    115     102.6400      0.00000
    116     102.6400      0.00000
    117     104.3890      0.00000
    118     104.3890      0.00000
    119     105.8407      0.00000
    120     105.8407      0.00000
    121     106.3238      0.00000
    122     106.3238      0.00000
    123     107.9281      0.00000
    124     107.9281      0.00000
    125     109.3190      0.00000
    126     109.3190      0.00000
    127     112.3069      0.00000
    128     112.3343      0.00000

 k-point     7 :       0.5000   -0.0000    0.5000
  band No.  band energies     occupation 
      1     -13.4155      2.00000
      2     -13.4155      2.00000
      3      -7.7104      2.00000
      4      -7.7104      2.00000
      5      -2.9753      2.00000
      6      -2.9753      2.00000
      7       0.2246      2.00000
      8       0.2246      2.00000
      9       5.8758      0.00000
     10       5.8758      0.00000
     11      10.8532      0.00000
     12      10.8532      0.00000
     13      14.0275      0.00000
     14      14.0275      0.00000
     15      15.9848      0.00000
     16      15.9848      0.00000
     17      19.4626      0.00000
     18      19.4626      0.00000
     19      22.7081      0.00000
     20      22.7081      0.00000
     21      23.9913      0.00000
     22      23.9913      0.00000
     23      24.2455      0.00000
     24      24.2455      0.00000
     25      28.2832      0.00000
     26      28.2832      0.00000
     27      28.6950      0.00000
     28      28.6950      0.00000
     29      31.9547      0.00000
     30      31.9547      0.00000
     31      32.5199      0.00000
     32      32.5199      0.00000
     33      34.8228      0.00000
     34      34.8228      0.00000
     35      38.7331      0.00000
     36      38.7331      0.00000
     37      42.1239      0.00000
     38      42.1239      0.00000
     39      45.3995      0.00000
     40      45.3995      0.00000
     41      46.3597      0.00000
     42      46.3597      0.00000
     43      51.0392      0.00000
     44      51.0392      0.00000
     45      51.8432      0.00000
     46      51.8432      0.00000
     47      53.9976      0.00000
     48      53.9976      0.00000
     49      54.3538      0.00000
     50      54.3538      0.00000
     51      55.5702      0.00000
     52      55.5702      0.00000
     53      56.7746      0.00000
     54      56.7746      0.00000
     55      58.2995      0.00000
     56      58.2995      0.00000
     57      59.9944      0.00000
     58      59.9944      0.00000
     59      61.4891      0.00000
     60      61.4891      0.00000
     61      63.5156      0.00000
     62      63.5156      0.00000
     63      63.8927      0.00000
     64      63.8927      0.00000
     65      66.6694      0.00000
     66      66.6694      0.00000
     67      66.9745      0.00000
     68      66.9745      0.00000
     69      68.7499      0.00000
     70      68.7499      0.00000
     71      70.6351      0.00000
     72      70.6351      0.00000
     73      71.3333      0.00000
     74      71.3333      0.00000
     75      71.5454      0.00000
     76      71.5454      0.00000
     77      75.1183      0.00000
     78      75.1183      0.00000
     79      76.3622      0.00000
     80      76.3622      0.00000
     81      78.1895      0.00000
     82      78.1895      0.00000
     83      78.4422      0.00000
     84      78.4422      0.00000
     85      79.5318      0.00000
     86      79.5318      0.00000
     87      79.7782      0.00000
     88      79.7782      0.00000
     89      80.3473      0.00000
     90      80.3473      0.00000
     91      81.3574      0.00000
     92      81.3574      0.00000
     93      83.8426      0.00000
     94      83.8426      0.00000
     95      89.1914      0.00000
     96      89.1914      0.00000
     97      90.0301      0.00000
     98      90.0301      0.00000
     99      92.2790      0.00000
    100      92.2790      0.00000
    101      93.1429      0.00000
    102      93.1429      0.00000
    103      94.2357      0.00000
    104      94.2357      0.00000
    105      95.2850      0.00000
    106      95.2850      0.00000
    107      97.1464      0.00000
    108      97.1464      0.00000
    109      98.3708      0.00000
    110      98.3708      0.00000
    111      98.9567      0.00000
    112      98.9567      0.00000
    113     101.2379      0.00000
    114     101.2379      0.00000
    115     101.5772      0.00000
    116     101.5772      0.00000
    117     103.6692      0.00000
    118     103.6692      0.00000
    119     104.3679      0.00000
    120     104.3679      0.00000
    121     104.9904      0.00000
    122     104.9904      0.00000
    123     106.9849      0.00000
    124     106.9849      0.00000
    125     109.9595      0.00000
    126     109.9596      0.00000
    127     110.3250      0.00000
    128     110.3274      0.00000

 k-point     8 :       0.2500    0.2500    0.5000
  band No.  band energies     occupation 
      1     -13.5346      2.00000
      2     -13.5346      2.00000
      3      -6.4288      2.00000
      4      -6.4288      2.00000
      5      -4.7150      2.00000
      6      -4.7150      2.00000
      7       0.0124      2.00000
      8       0.0124      2.00000
      9       6.8051      0.00000
     10       6.8051      0.00000
     11      12.4492      0.00000
     12      12.4492      0.00000
     13      14.6543      0.00000
     14      14.6543      0.00000
     15      16.0445      0.00000
     16      16.0445      0.00000
     17      17.3511      0.00000
     18      17.3511      0.00000
     19      20.8344      0.00000
     20      20.8344      0.00000
     21      21.8142      0.00000
     22      21.8142      0.00000
     23      25.3931      0.00000
     24      25.3931      0.00000
     25      28.0268      0.00000
     26      28.0268      0.00000
     27      29.1727      0.00000
     28      29.1727      0.00000
     29      31.0507      0.00000
     30      31.0507      0.00000
     31      37.2550      0.00000
     32      37.2550      0.00000
     33      37.7433      0.00000
     34      37.7433      0.00000
     35      38.4927      0.00000
     36      38.4927      0.00000
     37      43.1833      0.00000
     38      43.1833      0.00000
     39      44.3310      0.00000
     40      44.3310      0.00000
     41      45.9511      0.00000
     42      45.9511      0.00000
     43      47.7350      0.00000
     44      47.7350      0.00000
     45      48.9629      0.00000
     46      48.9629      0.00000
     47      52.2101      0.00000
     48      52.2101      0.00000
     49      53.3385      0.00000
     50      53.3385      0.00000
     51      57.2384      0.00000
     52      57.2384      0.00000
     53      57.8236      0.00000
     54      57.8236      0.00000
     55      58.8648      0.00000
     56      58.8648      0.00000
     57      60.1675      0.00000
     58      60.1675      0.00000
     59      61.2492      0.00000
     60      61.2492      0.00000
     61      62.2552      0.00000
     62      62.2552      0.00000
     63      63.2757      0.00000
     64      63.2757      0.00000
     65      66.1139      0.00000
     66      66.1139      0.00000
     67      66.9111      0.00000
     68      66.9111      0.00000
     69      68.1602      0.00000
     70      68.1602      0.00000
     71      71.4922      0.00000
     72      71.4922      0.00000
     73      73.4875      0.00000
     74      73.4875      0.00000
     75      74.4636      0.00000
     76      74.4636      0.00000
     77      75.1000      0.00000
     78      75.1000      0.00000
     79      76.7368      0.00000
     80      76.7368      0.00000
     81      77.7039      0.00000
     82      77.7039      0.00000
     83      80.3249      0.00000
     84      80.3249      0.00000
     85      80.8569      0.00000
     86      80.8569      0.00000
     87      82.7276      0.00000
     88      82.7276      0.00000
     89      83.9011      0.00000
     90      83.9011      0.00000
     91      84.6684      0.00000
     92      84.6684      0.00000
     93      85.1338      0.00000
     94      85.1338      0.00000
     95      85.8300      0.00000
     96      85.8300      0.00000
     97      86.4913      0.00000
     98      86.4913      0.00000
     99      88.0756      0.00000
    100      88.0756      0.00000
    101      91.6219      0.00000
    102      91.6219      0.00000
    103      92.6511      0.00000
    104      92.6511      0.00000
    105      93.9877      0.00000
    106      93.9877      0.00000
    107      95.1211      0.00000
    108      95.1211      0.00000
    109      96.4252      0.00000
    110      96.4252      0.00000
    111      99.5576      0.00000
    112      99.5576      0.00000
    113     100.3093      0.00000
    114     100.3093      0.00000
    115     101.0947      0.00000
    116     101.0947      0.00000
    117     101.5284      0.00000
    118     101.5284      0.00000
    119     103.7697      0.00000
    120     103.7697      0.00000
    121     106.6111      0.00000
    122     106.6111      0.00000
    123     107.0288      0.00000
    124     107.0288      0.00000
    125     107.7264      0.00000
    126     107.7267      0.00000
    127     108.0285      0.00000
    128     108.0329      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
  6.457   9.832  -0.000   0.000   0.000  -0.000   0.000   0.000
  9.832  14.967  -0.000   0.000   0.000  -0.000   0.000   0.000
 -0.000  -0.000  -2.183  -0.000  -0.000  -3.715  -0.000  -0.000
  0.000   0.000  -0.000  -2.181   0.000  -0.000  -3.707   0.000
  0.000   0.000  -0.000   0.000  -2.183  -0.000   0.000  -3.715
 -0.000  -0.000  -3.715  -0.000  -0.000  -6.122  -0.000  -0.000
  0.000   0.000  -0.000  -3.707   0.000  -0.000  -6.103   0.000
  0.000   0.000  -0.000   0.000  -3.715  -0.000   0.000  -6.122
 total augmentation occupancy for first ion, spin component:           1
  4.192  -1.223  -0.000   0.000   0.000   0.000  -0.000   0.000
 -1.223   0.384  -0.000   0.000   0.000  -0.000   0.000   0.000
  0.000  -0.000   4.897  -0.000  -0.000  -1.472   0.000   0.000
  0.000   0.000   0.000   1.598  -0.000  -0.000  -0.389   0.000
 -0.000   0.000   0.000  -0.000   4.897   0.000   0.000  -1.472
 -0.000  -0.000  -1.472  -0.000  -0.000   0.458  -0.000   0.000
 -0.000   0.000  -0.000  -0.389   0.000   0.000   0.096   0.000
  0.000   0.000   0.000   0.000  -1.472  -0.000   0.000   0.458


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


    CHARGE:  cpu time    0.0067: real time    0.0067
    FORLOC:  cpu time    0.0014: real time    0.0014
    FORNL :  cpu time    0.0497: real time    0.0497
    STRESS:  cpu time    0.0947: real time    0.0947
    FORCOR:  cpu time    0.0170: real time    0.0171
    FORHAR:  cpu time    0.0037: real time    0.0037
    MIXING:  cpu time    0.0006: real time    0.0006
    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    33.78355    33.78355    33.78355
  Ewald     137.14113   137.14113  -680.17966    -0.00000    -0.00000    -0.00000
  Hartree   236.41776   236.41776  -178.70636    -0.00000    -0.00000    -0.00000
  E(xc)     -63.11581   -63.11581   -64.95833    -0.00000     0.00000     0.00000
  Local    -572.16468  -572.16469   629.53456    -0.00001     0.00000     0.00000
  n-local   -30.20048   -30.41338   -30.06203    -0.59441     0.00000     0.00000
  augment     2.17030     2.17031     2.50447     0.00001    -0.00000     0.00000
  Kinetic   252.63123   259.51885   288.15154     0.60111     0.00000     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.00035     0.00035     0.06772     0.00000     0.00000     0.00000
  in kB       0.01337     0.01337     2.57520     0.00000     0.00000     0.00000
  external pressure =        0.87 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :       42.13
      direct lattice vectors                 reciprocal lattice vectors
     2.512428230  0.000000000  0.000000000     0.398021320  0.229797716  0.000000000
    -1.256214115  2.175826672  0.000000000     0.000000000  0.459595432  0.000000000
     0.000000000  0.000000000  7.707265000     0.000000000  0.000000000  0.129747712

  length of vectors
     2.512428230  2.512428230  7.707265000     0.459595432  0.459595432  0.129747712


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.396E-06 0.228E-06 0.243E-12   -.112E-10 0.646E-11 -.140E-13   0.163E-16 0.158E-17 -.117E-23   0.464E-08 -.268E-08 0.102E-12
   0.396E-06 -.228E-06 -.156E-11   0.112E-10 -.645E-11 0.140E-13   -.318E-16 0.618E-17 -.457E-24   -.464E-08 0.268E-08 -.105E-12
   0.357E-08 -.206E-08 -.204E-11   -.112E-10 0.645E-11 0.234E-13   0.229E-16 -.945E-17 0.251E-23   0.472E-08 -.272E-08 -.204E-12
   -.358E-08 0.207E-08 -.394E-11   0.112E-10 -.647E-11 -.234E-13   -.607E-17 -.464E-17 0.417E-23   -.472E-08 0.272E-08 0.191E-12
 -----------------------------------------------------------------------------------------------
   -.902E-11 0.498E-11 -.730E-11   0.142E-14 -.821E-14 -.135E-18   0.125E-17 -.633E-17 0.506E-23   0.506E-16 0.238E-14 -.164E-13
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      1.45055      1.92682         0.000000     -0.000000      0.000000
      1.25621      0.72528      5.78045         0.000000      0.000000      0.000000
      0.00000      1.45055      5.78045        -0.000000     -0.000000     -0.000000
      1.25621      0.72528      1.92682        -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  =       -35.16176953 eV

  energy  without entropy=      -35.16176953  energy(sigma->0) =      -35.16176953
  enthalpy is  TOTEN    =       -35.16174324 eV   P V=        0.00002630



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


    POTLOK:  cpu time    0.0162: real time    0.0162


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




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


  
 reached required accuracy - stopping structural energy minimisation
     LOOP+:  cpu time   10.0529: real time   10.0656
    4ORBIT:  cpu time    0.0000: real time    0.0000

 total amount of memory used by VASP MPI-rank0    50661. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       1244. kBytes
   fftplans  :       3366. kBytes
   grid      :       6406. kBytes
   one-center:         12. kBytes
   wavefun   :       9633. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):       10.346
                            User time (sec):        9.978
                          System time (sec):        0.368
                         Elapsed time (sec):       10.709
  
                   Maximum memory used (kb):      137364.
                   Average memory used (kb):          N/A
  
                          Minor page faults:        16957
                          Major page faults:            4
                 Voluntary context switches:          591
