 vasp.6.2.1 16May21 (build Oct 21 2023 21:03:18) complex                        
  
 executed on             LinuxIFC date 2023.11.26  11:43:18
 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 C 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 C 08Apr2002                   
   SHA256 =  253f7b50bb8d59471dbedb8285d89021f4a42ed1a2c5d38a03a736e69125dd95 C/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 =C: s2p2                                                                                  
   LEXCH  = PE                                                                                      
   EATOM  =   147.1560 eV,   10.8157 Ry                                                             
                                                                                                    
   TITEL  = PAW_PBE C 08Apr2002                                                                     
   LULTRA =        F    use ultrasoft PP ?                                                          
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                                               
   RPACOR =    1.200    partial core radius                                                         
   POMASS =   12.011; ZVAL   =    4.000    mass and valenz                                          
   RCORE  =    1.500    outmost cutoff radius                                                       
   RWIGS  =    1.630; RWIGS  =    0.863    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   =  644.873                                                                                
   DEXC   =    0.000                                                                                
   RMAX   =    1.529    core radius for proj-oper                                                   
   RAUG   =    1.300    factor for augmentation sphere                                              
   RDEP   =    1.501    radius for radial grids                                                     
   RDEPT  =    1.300    core radius for aug-charge                                                  
                                                                                                    
   Atomic configuration                                                                             
    4 entries                                                                                       
     n  l   j            E        occ.                                                              
     1  0  0.50      -273.3789   2.0000                                                             
     2  0  0.50       -13.7508   2.0000                                                             
     2  1  0.50        -5.2854   2.0000                                                             
     3  2  1.50        -5.4423   0.0000                                                             
   Description                                                                                      
     l       E           TYP  RCUT    TYP  RCUT                                                     
     0    -13.7508458     23  1.200                                                                 
     0     -8.2022199     23  1.200                                                                 
     1     -5.2854383     23  1.500                                                                 
     1     34.0145650     23  1.500                                                                 
     2     -5.4423304      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 C 08Apr2002                   :
 energy of atom  1       EATOM= -147.1560
 kinetic energy error for atom=    0.0071 (will be added to EATOM!!)
 
 
 POSCAR:  C
  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  0.063-   2 1.54   2 1.54   2 1.54   4 1.56
   2  0.667  0.333  0.937-   1 1.54   1 1.54   1 1.54   3 1.56
   3  0.667  0.333  0.563-   4 1.54   4 1.54   4 1.54   2 1.56
   4  0.333  0.667  0.437-   3 1.54   3 1.54   3 1.54   1 1.56
 
  LATTYP: Found a hexagonal cell.
 ALAT       =     2.5033028126
 C/A-ratio  =     1.6653872861
  
  Lattice vectors:
  
 A1 = (   2.5033028126,   0.0000000000,   0.0000000000)
 A2 = (  -1.2516514063,   2.1679238291,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000,   4.1689686775)


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 :      22.6249

  direct lattice vectors                    reciprocal lattice vectors
     2.503302813  0.000000000  0.000000000     0.399472247  0.230635409  0.000000000
    -1.251651406  2.167923829  0.000000000     0.000000000  0.461270819  0.000000000
     0.000000000  0.000000000  4.168968677     0.000000000  0.000000000  0.239867477

  length of vectors
     2.503302813  2.503302813  4.168968677     0.461270819  0.461270819  0.239867477

  position of ions in fractional coordinates (direct lattice)
     0.333333333  0.666666667  0.062805347
     0.666666667  0.333333333  0.937194653
     0.666666667  0.333333333  0.562805347
     0.333333333  0.666666667  0.437194653

  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)
     0.099868062  0.057658852  0.000000000     0.250000000 -0.000000000  0.000000000
     0.000000000  0.115317705  0.000000000     0.000000000  0.250000000  0.000000000
     0.000000000  0.000000000  0.119933739     0.000000000  0.000000000  0.500000000

  Length of vectors
     0.115317705  0.115317705  0.119933739

  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
  0.099868  0.057659  0.000000      6.000000
  0.199736  0.115318  0.000000      3.000000
  0.099868  0.172977  0.000000      6.000000
  0.000000  0.000000  0.119934      1.000000
  0.099868  0.057659  0.119934      6.000000
  0.199736  0.115318  0.119934      3.000000
  0.099868  0.172977  0.119934      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 =  12800
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=   6875
   dimension x,y,z NGX =    20 NGY =   20 NGZ =   32
   dimension x,y,z NGXF=    40 NGYF=   40 NGZF=   64
   support grid    NGXF=    40 NGYF=   40 NGZF=   64
   ions per type =               4
   NGX,Y,Z   is equivalent  to a cutoff of  13.28, 13.28, 12.76 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  26.56, 26.56, 25.52 a.u.

 SYSTEM =  unknown system                          
 POSCAR =   C                                      

 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.   4.65  4.65  7.75*2*pi/ulx,y,z
   ENINI  =  520.0     initial cutoff
   ENAUG  =  644.9 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
 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=  -0.143E-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 =  12.01
  Ionic Valenz
   ZVAL   =   4.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00
  virtual crystal weights 
   VCA    =   1.00
   NELECT =      16.0000    total number of electrons
   NUPDOWN=      -1.0000    fix difference up-down

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

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

 Intra band minimization:
   WEIMIN = 0.0010     energy-eigenvalue tresh-hold
   EBREAK =  0.20E-08  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =       5.66        38.17
  Fermi-wavevector in a.u.,A,eV,Ry     =   1.458544  2.756248 28.944355  2.127350
  Thomas-Fermi vector in A             =   2.575216
 
 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 :       22.62
      direct lattice vectors                 reciprocal lattice vectors
     2.503302813  0.000000000  0.000000000     0.399472247  0.230635409  0.000000000
    -1.251651406  2.167923829  0.000000000     0.000000000  0.461270819  0.000000000
     0.000000000  0.000000000  4.168968677     0.000000000  0.000000000  0.239867477

  length of vectors
     2.503302813  2.503302813  4.168968677     0.461270819  0.461270819  0.239867477


 
 k-points in units of 2pi/SCALE and weight: A                                       
   0.00000000  0.00000000  0.00000000       0.031
   0.09986806  0.05765885  0.00000000       0.188
   0.19973612  0.11531770  0.00000000       0.094
   0.09986806  0.17297656  0.00000000       0.188
   0.00000000  0.00000000  0.11993374       0.031
   0.09986806  0.05765885  0.11993374       0.188
   0.19973612  0.11531770  0.11993374       0.094
   0.09986806  0.17297656  0.11993374       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  0.06280535
   0.66666667  0.33333333  0.93719465
   0.66666667  0.33333333  0.56280535
   0.33333333  0.66666667  0.43719465
 
 position of ions in cartesian coordinates  (Angst):
   0.00000000  1.44528255  0.26183352
   1.25165141  0.72264128  3.90713515
   1.25165141  0.72264128  2.34631786
   0.00000000  1.44528255  1.82265081
 


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


 k-point   1 :   0.0000 0.0000 0.0000  plane waves:     591
 k-point   2 :   0.2500-0.0000 0.0000  plane waves:     610
 k-point   3 :   0.5000-0.0000 0.0000  plane waves:     600
 k-point   4 :   0.2500 0.2500 0.0000  plane waves:     613
 k-point   5 :   0.0000 0.0000 0.5000  plane waves:     616
 k-point   6 :   0.2500-0.0000 0.5000  plane waves:     616
 k-point   7 :   0.5000-0.0000 0.5000  plane waves:     620
 k-point   8 :   0.2500 0.2500 0.5000  plane waves:     602

 maximum and minimum number of plane-waves per node :       620      591

 maximum number of plane-waves:       620
 maximum index in each direction: 
   IXMAX=    4   IYMAX=    4   IZMAX=    7
   IXMIN=   -5   IYMIN=   -4   IZMIN=   -8


 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    40560. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :        357. kBytes
   fftplans  :       1823. kBytes
   grid      :       3027. kBytes
   one-center:         12. kBytes
   wavefun   :       5341. kBytes
 
     INWAV:  cpu time    0.0000: real time    0.0000
 Broyden mixing: mesh for mixing (old mesh)
   NGX =  9   NGY =  9   NGZ = 15
  (NGX  = 40   NGY  = 40   NGZ  = 64)
  gives a total of   1215 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         3238 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.627
 Maximum number of real-space cells 3x 3x 2
 Maximum number of reciprocal cells 2x 2x 4

    FEWALD:  cpu time    0.0005: real time    0.0005


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


    POTLOK:  cpu time    0.0087: real time    0.0087
    SETDIJ:  cpu time    0.0010: real time    0.0010
     EDDAV:  cpu time    0.3252: real time    0.3252
       DOS:  cpu time    0.0004: real time    0.0004
    --------------------------------------------
      LOOP:  cpu time    0.3354: real time    0.3354

 eigenvalue-minimisations  :  2056
 total energy-change (2. order) : 0.8419210E+02  (-0.2589922E+03)
 number of electron      16.0000000 magnetization 
 augmentation part       16.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        58.09304625
  Ewald energy   TEWEN  =      -695.64241301
  -Hartree energ DENC   =       -35.82947567
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        54.86422293
  PAW double counting   =       434.08818552     -436.36580876
  entropy T*S    EENTRO =        -0.00394946
  eigenvalues    EBANDS =       116.39272198
  atomic energy  EATOM  =       588.59557325
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        84.19210303 eV

  energy without entropy =       84.19605249  energy(sigma->0) =       84.19407776


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




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


     EDDAV:  cpu time    0.3579: real time    0.3579
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.3580: real time    0.3580

 eigenvalue-minimisations  :  2408
 total energy-change (2. order) :-0.1186991E+03  (-0.1083982E+03)
 number of electron      16.0000000 magnetization 
 augmentation part       16.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        58.09304625
  Ewald energy   TEWEN  =      -695.64241301
  -Hartree energ DENC   =       -35.82947567
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        54.86422293
  PAW double counting   =       434.08818552     -436.36580876
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        -2.31033505
  atomic energy  EATOM  =       588.59557325
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -34.50700453 eV

  energy without entropy =      -34.50700453  energy(sigma->0) =      -34.50700453


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




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


     EDDAV:  cpu time    0.3631: real time    0.3631
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.3633: real time    0.3633

 eigenvalue-minimisations  :  2376
 total energy-change (2. order) :-0.2937858E+01  (-0.2906265E+01)
 number of electron      16.0000000 magnetization 
 augmentation part       16.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        58.09304625
  Ewald energy   TEWEN  =      -695.64241301
  -Hartree energ DENC   =       -35.82947567
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        54.86422293
  PAW double counting   =       434.08818552     -436.36580876
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        -5.24819318
  atomic energy  EATOM  =       588.59557325
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -37.44486267 eV

  energy without entropy =      -37.44486267  energy(sigma->0) =      -37.44486267


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




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


     EDDAV:  cpu time    0.3564: real time    0.3564
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.3566: real time    0.3566

 eigenvalue-minimisations  :  2360
 total energy-change (2. order) :-0.1158391E-02  (-0.1158280E-02)
 number of electron      16.0000000 magnetization 
 augmentation part       16.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        58.09304625
  Ewald energy   TEWEN  =      -695.64241301
  -Hartree energ DENC   =       -35.82947567
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        54.86422293
  PAW double counting   =       434.08818552     -436.36580876
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        -5.24935158
  atomic energy  EATOM  =       588.59557325
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -37.44602106 eV

  energy without entropy =      -37.44602106  energy(sigma->0) =      -37.44602106


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




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


     EDDAV:  cpu time    0.3494: real time    0.3494
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0036: real time    0.0036
    MIXING:  cpu time    0.0003: real time    0.0003
    --------------------------------------------
      LOOP:  cpu time    0.3534: real time    0.3534

 eigenvalue-minimisations  :  2312
 total energy-change (2. order) :-0.3390733E-07  (-0.3379270E-07)
 number of electron      16.0000000 magnetization 
 augmentation part        0.4042843 magnetization 

 Broyden mixing:
  rms(total) = 0.79374E+00    rms(broyden)= 0.79365E+00
  rms(prec ) = 0.14861E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        58.09304625
  Ewald energy   TEWEN  =      -695.64241301
  -Hartree energ DENC   =       -35.82947567
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        54.86422293
  PAW double counting   =       434.08818552     -436.36580876
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        -5.24935161
  atomic energy  EATOM  =       588.59557325
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -37.44602109 eV

  energy without entropy =      -37.44602109  energy(sigma->0) =      -37.44602109


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




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


    POTLOK:  cpu time    0.0078: real time    0.0078
    SETDIJ:  cpu time    0.0009: real time    0.0009
     EDDAV:  cpu time    0.3470: real time    0.3470
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0035: real time    0.0035
    MIXING:  cpu time    0.0003: real time    0.0003
    --------------------------------------------
      LOOP:  cpu time    0.3597: real time    0.3597

 eigenvalue-minimisations  :  2352
 total energy-change (2. order) : 0.9959117E+00  (-0.1621692E-03)
 number of electron      16.0000000 magnetization 
 augmentation part        0.3942974 magnetization 

 Broyden mixing:
  rms(total) = 0.47540E+00    rms(broyden)= 0.47540E+00
  rms(prec ) = 0.82750E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3353
  2.3353

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        58.09304625
  Ewald energy   TEWEN  =      -695.64241301
  -Hartree energ DENC   =       -43.62622162
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        55.55438601
  PAW double counting   =       757.96550590     -760.48764401
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         3.09765788
  atomic energy  EATOM  =       588.59557325
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -36.45010936 eV

  energy without entropy =      -36.45010936  energy(sigma->0) =      -36.45010936


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




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


    POTLOK:  cpu time    0.0075: real time    0.0075
    SETDIJ:  cpu time    0.0009: real time    0.0009
     EDDAV:  cpu time    0.3424: real time    0.3424
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0035: real time    0.0035
    MIXING:  cpu time    0.0003: real time    0.0003
    --------------------------------------------
      LOOP:  cpu time    0.3548: real time    0.3548

 eigenvalue-minimisations  :  2304
 total energy-change (2. order) : 0.3389554E+00  (-0.8354277E-03)
 number of electron      16.0000000 magnetization 
 augmentation part        0.3838687 magnetization 

 Broyden mixing:
  rms(total) = 0.10663E+00    rms(broyden)= 0.10661E+00
  rms(prec ) = 0.12248E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2725
  1.9855  2.5595

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        58.09304625
  Ewald energy   TEWEN  =      -695.64241301
  -Hartree energ DENC   =       -53.80368944
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        56.47805178
  PAW double counting   =      1376.99360509    -1379.75107369
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        12.92574583
  atomic energy  EATOM  =       588.59557325
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -36.11115394 eV

  energy without entropy =      -36.11115394  energy(sigma->0) =      -36.11115394


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




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


    POTLOK:  cpu time    0.0075: real time    0.0075
    SETDIJ:  cpu time    0.0009: real time    0.0009
     EDDAV:  cpu time    0.3398: real time    0.3398
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0035: real time    0.0035
    MIXING:  cpu time    0.0003: real time    0.0003
    --------------------------------------------
      LOOP:  cpu time    0.3522: real time    0.3522

 eigenvalue-minimisations  :  2272
 total energy-change (2. order) :-0.2352696E-02  (-0.2003248E-03)
 number of electron      16.0000000 magnetization 
 augmentation part        0.3842403 magnetization 

 Broyden mixing:
  rms(total) = 0.65839E-02    rms(broyden)= 0.65664E-02
  rms(prec ) = 0.10800E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9038
  1.1094  2.1109  2.4912

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        58.09304625
  Ewald energy   TEWEN  =      -695.64241301
  -Hartree energ DENC   =       -53.93709466
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        56.49988199
  PAW double counting   =      1547.00841503    -1549.70632365
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        12.97540817
  atomic energy  EATOM  =       588.59557325
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -36.11350664 eV

  energy without entropy =      -36.11350664  energy(sigma->0) =      -36.11350664


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




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


    POTLOK:  cpu time    0.0077: real time    0.0077
    SETDIJ:  cpu time    0.0009: real time    0.0009
     EDDAV:  cpu time    0.3560: real time    0.3560
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0034: real time    0.0034
    MIXING:  cpu time    0.0003: real time    0.0003
    --------------------------------------------
      LOOP:  cpu time    0.3686: real time    0.3686

 eigenvalue-minimisations  :  2432
 total energy-change (2. order) :-0.2125111E-04  (-0.8999439E-06)
 number of electron      16.0000000 magnetization 
 augmentation part        0.3843895 magnetization 

 Broyden mixing:
  rms(total) = 0.24978E-02    rms(broyden)= 0.24972E-02
  rms(prec ) = 0.39527E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0775
  0.9918  2.0466  2.6358  2.6358

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        58.09304625
  Ewald energy   TEWEN  =      -695.64241301
  -Hartree energ DENC   =       -53.83562316
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        56.49112682
  PAW double counting   =      1546.31197562    -1549.00296123
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        12.87574756
  atomic energy  EATOM  =       588.59557325
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -36.11352789 eV

  energy without entropy =      -36.11352789  energy(sigma->0) =      -36.11352789


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




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


    POTLOK:  cpu time    0.0075: real time    0.0075
    SETDIJ:  cpu time    0.0009: real time    0.0009
     EDDAV:  cpu time    0.3353: real time    0.3353
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0035: real time    0.0035
    MIXING:  cpu time    0.0004: real time    0.0004
    --------------------------------------------
      LOOP:  cpu time    0.3477: real time    0.3477

 eigenvalue-minimisations  :  2224
 total energy-change (2. order) :-0.3234261E-04  (-0.3665042E-06)
 number of electron      16.0000000 magnetization 
 augmentation part        0.3843884 magnetization 

 Broyden mixing:
  rms(total) = 0.27643E-03    rms(broyden)= 0.27614E-03
  rms(prec ) = 0.40840E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8779
  2.8105  2.4982  2.0498  1.0156  1.0156

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        58.09304625
  Ewald energy   TEWEN  =      -695.64241301
  -Hartree energ DENC   =       -53.86683626
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        56.49400856
  PAW double counting   =      1543.91194110    -1546.60211628
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        12.90323616
  atomic energy  EATOM  =       588.59557325
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -36.11356023 eV

  energy without entropy =      -36.11356023  energy(sigma->0) =      -36.11356023


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




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


    POTLOK:  cpu time    0.0077: real time    0.0077
    SETDIJ:  cpu time    0.0009: real time    0.0009
     EDDAV:  cpu time    0.3377: real time    0.3378
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.3465: real time    0.3465

 eigenvalue-minimisations  :  2232
 total energy-change (2. order) :-0.2874344E-07  (-0.4191447E-08)
 number of electron      16.0000000 magnetization 
 augmentation part        0.3843884 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        58.09304625
  Ewald energy   TEWEN  =      -695.64241301
  -Hartree energ DENC   =       -53.87085233
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        56.49438462
  PAW double counting   =      1544.38266000    -1547.07284193
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        12.90688289
  atomic energy  EATOM  =       588.59557325
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -36.11356026 eV

  energy without entropy =      -36.11356026  energy(sigma->0) =      -36.11356026


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -45.3075       2 -45.3075       3 -45.3075       4 -45.3075
 
 
 
 E-fermi :  10.6154     XC(G=0): -13.2509     alpha+bet :-17.7191

 Fermi energy:        10.6154342831

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.7542      2.00000
      2      -6.1687      2.00000
      3      -3.6493      2.00000
      4       6.9958      2.00000
      5       6.9958      2.00000
      6       9.5876      2.00000
      7      10.0857      2.00000
      8      10.0857      2.00000
      9      15.0568      0.00000
     10      15.0568      0.00000
     11      15.4187      0.00000
     12      18.2535      0.00000
     13      19.6250      0.00000
     14      19.6250      0.00000
     15      24.2320      0.00000
     16      27.8131      0.00000
     17      27.8632      0.00000
     18      30.3099      0.00000
     19      30.3099      0.00000
     20      30.4994      0.00000
     21      32.2808      0.00000
     22      35.3714      0.00000
     23      35.3714      0.00000
     24      36.9425      0.00000
     25      44.6271      0.00000
     26      44.6271      0.00000
     27      47.1486      0.00000
     28      50.0009      0.00000
     29      50.0009      0.00000
     30      52.2897      0.00000
     31      52.2897      0.00000
     32      53.3858      0.00000
     33      55.1224      0.00000
     34      55.1224      0.00000
     35      60.5773      0.00000
     36      64.7228      0.00000
     37      65.8047      0.00000
     38      65.9617      0.00000
     39      65.9617      0.00000
     40      69.4655      0.00000
     41      69.4655      0.00000
     42      73.4686      0.00000
     43      77.6398      0.00000
     44      78.0638      0.00000
     45      78.0638      0.00000
     46      83.3513      0.00000
     47      83.3513      0.00000
     48      84.6955      0.00000
     49      84.6955      0.00000
     50      85.2954      0.00000
     51      90.4461      0.00000
     52      90.4461      0.00000
     53      90.6103      0.00000
     54      93.0147      0.00000
     55      93.0147      0.00000
     56      93.3704      0.00000
     57      93.3704      0.00000
     58      93.4620      0.00000
     59      93.9213      0.00000
     60      96.3082      0.00000
     61      96.3082      0.00000
     62      97.6451      0.00000
     63      98.5437      0.00000
     64      98.6413      0.00000
     65     100.6074      0.00000
     66     100.6074      0.00000
     67     101.5012      0.00000
     68     101.5012      0.00000
     69     103.0756      0.00000
     70     107.9821      0.00000
     71     107.9821      0.00000
     72     110.5826      0.00000
     73     110.5826      0.00000
     74     112.5399      0.00000
     75     113.7647      0.00000
     76     113.7647      0.00000
     77     116.6736      0.00000
     78     117.2981      0.00000
     79     117.2981      0.00000
     80     117.5944      0.00000
     81     119.6626      0.00000
     82     119.6626      0.00000
     83     120.4277      0.00000
     84     120.7237      0.00000
     85     120.9935      0.00000
     86     120.9935      0.00000
     87     121.4541      0.00000
     88     121.5324      0.00000
     89     121.7401      0.00000
     90     121.7401      0.00000
     91     121.7866      0.00000
     92     122.1123      0.00000
     93     122.5269      0.00000
     94     126.3065      0.00000
     95     126.3065      0.00000
     96     127.8542      0.00000
     97     127.8542      0.00000
     98     131.9146      0.00000
     99     135.2962      0.00000
    100     137.0780      0.00000
    101     137.7798      0.00000
    102     140.3966      0.00000
    103     140.3966      0.00000
    104     141.3442      0.00000
    105     141.3442      0.00000
    106     148.2651      0.00000
    107     148.2651      0.00000
    108     149.0883      0.00000
    109     149.0883      0.00000
    110     150.4828      0.00000
    111     150.4828      0.00000
    112     150.7812      0.00000
    113     150.7812      0.00000
    114     152.2886      0.00000
    115     152.3702      0.00000
    116     152.7659      0.00000
    117     154.1568      0.00000
    118     158.3441      0.00000
    119     158.9152      0.00000
    120     158.9152      0.00000
    121     159.1330      0.00000
    122     159.1330      0.00000
    123     160.2965      0.00000
    124     160.2965      0.00000
    125     161.0463      0.00000
    126     161.0463      0.00000
    127     162.9635      0.00000
    128     162.9639      0.00000

 k-point     2 :       0.2500   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.2092      2.00000
      2      -4.7746      2.00000
      3      -2.2873      2.00000
      4       1.7406      2.00000
      5       4.9481      2.00000
      6       5.5441      2.00000
      7       7.5381      2.00000
      8       8.2100      2.00000
      9      15.0191      0.00000
     10      17.0280      0.00000
     11      17.5256      0.00000
     12      20.2586      0.00000
     13      20.2931      0.00000
     14      23.3414      0.00000
     15      24.8710      0.00000
     16      25.5835      0.00000
     17      26.5413      0.00000
     18      28.1164      0.00000
     19      30.1666      0.00000
     20      30.9574      0.00000
     21      36.8487      0.00000
     22      37.2449      0.00000
     23      42.0772      0.00000
     24      42.4940      0.00000
     25      44.1015      0.00000
     26      45.9177      0.00000
     27      46.9039      0.00000
     28      48.2718      0.00000
     29      51.3986      0.00000
     30      51.5364      0.00000
     31      53.1560      0.00000
     32      54.5461      0.00000
     33      58.8098      0.00000
     34      59.1503      0.00000
     35      60.0635      0.00000
     36      62.5474      0.00000
     37      62.5825      0.00000
     38      64.5444      0.00000
     39      64.9951      0.00000
     40      69.9549      0.00000
     41      71.7476      0.00000
     42      72.0826      0.00000
     43      72.7286      0.00000
     44      73.5379      0.00000
     45      73.5616      0.00000
     46      78.4430      0.00000
     47      78.8711      0.00000
     48      81.5005      0.00000
     49      83.6589      0.00000
     50      84.4129      0.00000
     51      84.9731      0.00000
     52      85.5257      0.00000
     53      87.6296      0.00000
     54      88.9022      0.00000
     55      89.1118      0.00000
     56      91.7354      0.00000
     57      91.7748      0.00000
     58      92.3177      0.00000
     59      95.8744      0.00000
     60      96.0414      0.00000
     61      97.1953      0.00000
     62      98.4070      0.00000
     63      98.6298      0.00000
     64      99.6958      0.00000
     65     101.3599      0.00000
     66     101.4466      0.00000
     67     101.7821      0.00000
     68     103.7414      0.00000
     69     104.7338      0.00000
     70     105.9863      0.00000
     71     107.1464      0.00000
     72     108.7836      0.00000
     73     109.8804      0.00000
     74     110.1263      0.00000
     75     111.3694      0.00000
     76     111.9129      0.00000
     77     113.5817      0.00000
     78     114.4675      0.00000
     79     114.5375      0.00000
     80     117.9299      0.00000
     81     118.1377      0.00000
     82     118.9240      0.00000
     83     120.2439      0.00000
     84     120.5171      0.00000
     85     121.4733      0.00000
     86     121.8135      0.00000
     87     122.4102      0.00000
     88     124.1471      0.00000
     89     125.7887      0.00000
     90     127.4285      0.00000
     91     127.5963      0.00000
     92     130.9407      0.00000
     93     131.8567      0.00000
     94     132.0958      0.00000
     95     134.2109      0.00000
     96     134.5898      0.00000
     97     137.3539      0.00000
     98     138.0654      0.00000
     99     138.7554      0.00000
    100     139.5971      0.00000
    101     139.9587      0.00000
    102     140.6627      0.00000
    103     140.9796      0.00000
    104     144.2635      0.00000
    105     144.7952      0.00000
    106     145.7793      0.00000
    107     146.3745      0.00000
    108     146.3845      0.00000
    109     148.2624      0.00000
    110     149.6051      0.00000
    111     149.7994      0.00000
    112     151.1866      0.00000
    113     151.6183      0.00000
    114     153.8860      0.00000
    115     155.9115      0.00000
    116     156.1139      0.00000
    117     158.6579      0.00000
    118     159.0370      0.00000
    119     159.5791      0.00000
    120     160.1140      0.00000
    121     160.8314      0.00000
    122     163.1081      0.00000
    123     163.6942      0.00000
    124     165.8159      0.00000
    125     166.0288      0.00000
    126     166.0464      0.00000
    127     166.4735      0.00000
    128     167.8799      0.00000

 k-point     3 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.4818      2.00000
      2      -4.6684      2.00000
      3      -1.2918      2.00000
      4       0.0407      2.00000
      5       0.7915      2.00000
      6       3.6040      2.00000
      7       4.1088      2.00000
      8       6.9355      2.00000
      9      14.5749      0.00000
     10      18.1629      0.00000
     11      18.3808      0.00000
     12      18.4793      0.00000
     13      21.0639      0.00000
     14      22.9109      0.00000
     15      26.6763      0.00000
     16      28.5948      0.00000
     17      29.0455      0.00000
     18      30.0512      0.00000
     19      31.2434      0.00000
     20      33.1114      0.00000
     21      35.8542      0.00000
     22      36.3887      0.00000
     23      41.1154      0.00000
     24      45.9067      0.00000
     25      46.3194      0.00000
     26      46.7896      0.00000
     27      48.0656      0.00000
     28      49.7187      0.00000
     29      52.7300      0.00000
     30      54.1495      0.00000
     31      56.4772      0.00000
     32      56.6969      0.00000
     33      57.9144      0.00000
     34      59.1071      0.00000
     35      59.5239      0.00000
     36      61.6447      0.00000
     37      63.7164      0.00000
     38      65.6744      0.00000
     39      67.2697      0.00000
     40      67.5432      0.00000
     41      68.4994      0.00000
     42      68.9423      0.00000
     43      72.2713      0.00000
     44      73.5776      0.00000
     45      73.9678      0.00000
     46      74.1425      0.00000
     47      77.1297      0.00000
     48      79.1062      0.00000
     49      80.3195      0.00000
     50      80.4513      0.00000
     51      82.2012      0.00000
     52      82.6113      0.00000
     53      83.2146      0.00000
     54      83.3626      0.00000
     55      85.4260      0.00000
     56      87.9853      0.00000
     57      88.1654      0.00000
     58      90.5326      0.00000
     59      92.0588      0.00000
     60      92.1526      0.00000
     61      92.7471      0.00000
     62      94.6350      0.00000
     63      96.2988      0.00000
     64      96.6912      0.00000
     65      99.3489      0.00000
     66     100.6641      0.00000
     67     100.8618      0.00000
     68     102.7443      0.00000
     69     105.3806      0.00000
     70     106.7707      0.00000
     71     110.2479      0.00000
     72     110.8814      0.00000
     73     111.2264      0.00000
     74     113.7276      0.00000
     75     114.4985      0.00000
     76     114.9698      0.00000
     77     116.3538      0.00000
     78     118.5175      0.00000
     79     118.5519      0.00000
     80     118.7970      0.00000
     81     119.5048      0.00000
     82     120.5305      0.00000
     83     122.7818      0.00000
     84     123.9768      0.00000
     85     125.8842      0.00000
     86     126.3760      0.00000
     87     127.6516      0.00000
     88     127.6860      0.00000
     89     129.3017      0.00000
     90     131.1598      0.00000
     91     132.3512      0.00000
     92     132.4350      0.00000
     93     134.4323      0.00000
     94     136.2126      0.00000
     95     136.5168      0.00000
     96     136.8409      0.00000
     97     137.0374      0.00000
     98     138.0736      0.00000
     99     138.9938      0.00000
    100     139.6949      0.00000
    101     141.2154      0.00000
    102     142.7691      0.00000
    103     143.7697      0.00000
    104     145.9643      0.00000
    105     146.5266      0.00000
    106     147.5038      0.00000
    107     148.0233      0.00000
    108     149.4424      0.00000
    109     150.7228      0.00000
    110     150.9155      0.00000
    111     151.2100      0.00000
    112     154.1890      0.00000
    113     154.4286      0.00000
    114     156.1534      0.00000
    115     156.4402      0.00000
    116     158.3190      0.00000
    117     159.1372      0.00000
    118     160.7270      0.00000
    119     161.1806      0.00000
    120     162.1468      0.00000
    121     163.0238      0.00000
    122     163.6916      0.00000
    123     163.7341      0.00000
    124     165.2348      0.00000
    125     166.9311      0.00000
    126     168.0712      0.00000
    127     168.0783      0.00000
    128     168.3043      0.00000

 k-point     4 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.2579      2.00000
      2      -2.3871      2.00000
      3      -2.0968      2.00000
      4       0.4753      2.00000
      5       0.8538      2.00000
      6       2.3939      2.00000
      7       4.4853      2.00000
      8       4.8902      2.00000
      9      14.5266      0.00000
     10      19.8327      0.00000
     11      19.8941      0.00000
     12      20.9126      0.00000
     13      23.3968      0.00000
     14      24.1773      0.00000
     15      24.3605      0.00000
     16      25.2935      0.00000
     17      27.3898      0.00000
     18      28.4196      0.00000
     19      29.5483      0.00000
     20      33.5414      0.00000
     21      34.1818      0.00000
     22      40.2478      0.00000
     23      40.8950      0.00000
     24      42.0951      0.00000
     25      45.5935      0.00000
     26      50.0006      0.00000
     27      50.2050      0.00000
     28      50.8503      0.00000
     29      52.1282      0.00000
     30      54.7704      0.00000
     31      57.2343      0.00000
     32      57.6940      0.00000
     33      57.7920      0.00000
     34      59.3400      0.00000
     35      59.8744      0.00000
     36      62.7420      0.00000
     37      64.5363      0.00000
     38      65.6944      0.00000
     39      66.2427      0.00000
     40      66.9462      0.00000
     41      68.0527      0.00000
     42      69.2473      0.00000
     43      71.5966      0.00000
     44      72.8009      0.00000
     45      73.1735      0.00000
     46      74.3733      0.00000
     47      75.4729      0.00000
     48      77.5949      0.00000
     49      78.5145      0.00000
     50      80.1025      0.00000
     51      80.8839      0.00000
     52      81.1224      0.00000
     53      83.7273      0.00000
     54      84.0711      0.00000
     55      85.7479      0.00000
     56      86.5713      0.00000
     57      87.5357      0.00000
     58      89.8892      0.00000
     59      93.1562      0.00000
     60      93.4683      0.00000
     61      94.3530      0.00000
     62      95.2276      0.00000
     63      96.3022      0.00000
     64     100.2988      0.00000
     65     101.0680      0.00000
     66     102.4507      0.00000
     67     102.7258      0.00000
     68     103.8767      0.00000
     69     105.6835      0.00000
     70     105.6875      0.00000
     71     107.9626      0.00000
     72     108.3521      0.00000
     73     110.9012      0.00000
     74     111.8018      0.00000
     75     111.8488      0.00000
     76     112.7625      0.00000
     77     116.8831      0.00000
     78     117.6084      0.00000
     79     119.9433      0.00000
     80     120.1695      0.00000
     81     121.4717      0.00000
     82     121.4931      0.00000
     83     123.9674      0.00000
     84     124.1782      0.00000
     85     126.1125      0.00000
     86     126.5633      0.00000
     87     127.3798      0.00000
     88     128.2336      0.00000
     89     130.4113      0.00000
     90     132.0791      0.00000
     91     133.1373      0.00000
     92     133.6005      0.00000
     93     133.9283      0.00000
     94     135.2490      0.00000
     95     136.7269      0.00000
     96     136.7423      0.00000
     97     137.8288      0.00000
     98     138.1780      0.00000
     99     138.7132      0.00000
    100     142.1854      0.00000
    101     142.7913      0.00000
    102     143.5218      0.00000
    103     143.7686      0.00000
    104     143.8110      0.00000
    105     145.0352      0.00000
    106     147.6216      0.00000
    107     148.9577      0.00000
    108     149.5983      0.00000
    109     149.9465      0.00000
    110     150.2547      0.00000
    111     150.5066      0.00000
    112     152.0765      0.00000
    113     153.3018      0.00000
    114     154.0915      0.00000
    115     155.3118      0.00000
    116     157.3588      0.00000
    117     157.9094      0.00000
    118     158.3646      0.00000
    119     159.6697      0.00000
    120     160.3874      0.00000
    121     160.7729      0.00000
    122     161.7535      0.00000
    123     162.0851      0.00000
    124     163.0148      0.00000
    125     163.8801      0.00000
    126     164.7985      0.00000
    127     164.9045      0.00000
    128     167.4254      0.00000

 k-point     5 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -10.0778      2.00000
      2     -10.0778      2.00000
      3       3.0145      2.00000
      4       3.0145      2.00000
      5       8.2329      2.00000
      6       8.2329      2.00000
      7       8.2329      2.00000
      8       8.2329      2.00000
      9      17.3431      0.00000
     10      17.3431      0.00000
     11      17.3431      0.00000
     12      17.3431      0.00000
     13      17.7660      0.00000
     14      17.7660      0.00000
     15      25.5486      0.00000
     16      25.5486      0.00000
     17      29.0078      0.00000
     18      29.0078      0.00000
     19      34.7347      0.00000
     20      34.7347      0.00000
     21      34.7347      0.00000
     22      34.7347      0.00000
     23      36.8154      0.00000
     24      36.8154      0.00000
     25      41.8448      0.00000
     26      41.8448      0.00000
     27      41.8448      0.00000
     28      41.8448      0.00000
     29      48.8328      0.00000
     30      48.8328      0.00000
     31      56.8517      0.00000
     32      56.8517      0.00000
     33      58.4835      0.00000
     34      58.4835      0.00000
     35      58.4835      0.00000
     36      58.4835      0.00000
     37      72.7484      0.00000
     38      72.7484      0.00000
     39      72.7484      0.00000
     40      72.7484      0.00000
     41      75.7462      0.00000
     42      75.7462      0.00000
     43      75.7462      0.00000
     44      75.7462      0.00000
     45      80.4280      0.00000
     46      80.4280      0.00000
     47      83.4308      0.00000
     48      83.4308      0.00000
     49      83.4308      0.00000
     50      83.4308      0.00000
     51      83.6927      0.00000
     52      83.6927      0.00000
     53      87.1841      0.00000
     54      87.1841      0.00000
     55      87.8519      0.00000
     56      87.8519      0.00000
     57      87.8519      0.00000
     58      87.8519      0.00000
     59      91.9005      0.00000
     60      91.9005      0.00000
     61      97.8137      0.00000
     62      97.8137      0.00000
     63     102.7937      0.00000
     64     102.7937      0.00000
     65     102.7937      0.00000
     66     102.7937      0.00000
     67     106.3547      0.00000
     68     106.3547      0.00000
     69     109.2549      0.00000
     70     109.2549      0.00000
     71     109.2549      0.00000
     72     109.2549      0.00000
     73     115.1084      0.00000
     74     115.1084      0.00000
     75     115.1084      0.00000
     76     115.1084      0.00000
     77     116.0976      0.00000
     78     116.0976      0.00000
     79     117.7516      0.00000
     80     117.7516      0.00000
     81     120.1627      0.00000
     82     120.1627      0.00000
     83     120.1627      0.00000
     84     120.1627      0.00000
     85     122.4263      0.00000
     86     122.4263      0.00000
     87     124.2802      0.00000
     88     124.2802      0.00000
     89     127.3530      0.00000
     90     127.3530      0.00000
     91     127.3530      0.00000
     92     127.3530      0.00000
     93     128.6052      0.00000
     94     128.6052      0.00000
     95     128.6052      0.00000
     96     128.6052      0.00000
     97     134.4221      0.00000
     98     134.4221      0.00000
     99     134.4221      0.00000
    100     134.4221      0.00000
    101     136.0116      0.00000
    102     136.0116      0.00000
    103     137.0509      0.00000
    104     137.0509      0.00000
    105     137.0509      0.00000
    106     137.0509      0.00000
    107     139.0779      0.00000
    108     139.0779      0.00000
    109     139.4966      0.00000
    110     139.4966      0.00000
    111     139.4966      0.00000
    112     139.4966      0.00000
    113     140.4328      0.00000
    114     140.4328      0.00000
    115     145.1101      0.00000
    116     145.1101      0.00000
    117     155.9362      0.00000
    118     155.9362      0.00000
    119     160.7593      0.00000
    120     160.7593      0.00000
    121     160.7593      0.00000
    122     160.7593      0.00000
    123     168.8321      0.00000
    124     168.8321      0.00000
    125     168.8321      0.00000
    126     168.8321      0.00000
    127     169.7441      0.00000
    128     169.7441      0.00000

 k-point     6 :       0.2500   -0.0000    0.5000
  band No.  band energies     occupation 
      1      -8.5594      2.00000
      2      -8.5594      2.00000
      3       2.6511      2.00000
      4       2.6511      2.00000
      5       4.3613      2.00000
      6       4.3613      2.00000
      7       6.2804      2.00000
      8       6.2804      2.00000
      9      16.1509      0.00000
     10      16.1509      0.00000
     11      19.5394      0.00000
     12      19.5394      0.00000
     13      20.5892      0.00000
     14      20.5892      0.00000
     15      24.7770      0.00000
     16      24.7770      0.00000
     17      29.3746      0.00000
     18      29.3746      0.00000
     19      33.4289      0.00000
     20      33.4289      0.00000
     21      34.1051      0.00000
     22      34.1051      0.00000
     23      40.1196      0.00000
     24      40.1196      0.00000
     25      47.2505      0.00000
     26      47.2505      0.00000
     27      47.4524      0.00000
     28      47.4524      0.00000
     29      51.0803      0.00000
     30      51.0803      0.00000
     31      55.0899      0.00000
     32      55.0899      0.00000
     33      55.1118      0.00000
     34      55.1118      0.00000
     35      60.6197      0.00000
     36      60.6197      0.00000
     37      66.2933      0.00000
     38      66.2933      0.00000
     39      67.6156      0.00000
     40      67.6156      0.00000
     41      74.7421      0.00000
     42      74.7421      0.00000
     43      75.3347      0.00000
     44      75.3347      0.00000
     45      76.8459      0.00000
     46      76.8459      0.00000
     47      78.3456      0.00000
     48      78.3456      0.00000
     49      81.3524      0.00000
     50      81.3524      0.00000
     51      85.1996      0.00000
     52      85.1996      0.00000
     53      86.4056      0.00000
     54      86.4056      0.00000
     55      87.8865      0.00000
     56      87.8865      0.00000
     57      91.8420      0.00000
     58      91.8420      0.00000
     59      93.2751      0.00000
     60      93.2751      0.00000
     61      98.4274      0.00000
     62      98.4274      0.00000
     63     100.9031      0.00000
     64     100.9031      0.00000
     65     103.3423      0.00000
     66     103.3423      0.00000
     67     104.2915      0.00000
     68     104.2915      0.00000
     69     105.5190      0.00000
     70     105.5190      0.00000
     71     108.4598      0.00000
     72     108.4598      0.00000
     73     111.7886      0.00000
     74     111.7886      0.00000
     75     113.2506      0.00000
     76     113.2506      0.00000
     77     113.8262      0.00000
     78     113.8262      0.00000
     79     116.3463      0.00000
     80     116.3463      0.00000
     81     116.8679      0.00000
     82     116.8679      0.00000
     83     121.6511      0.00000
     84     121.6511      0.00000
     85     122.2021      0.00000
     86     122.2021      0.00000
     87     124.8152      0.00000
     88     124.8152      0.00000
     89     126.1967      0.00000
     90     126.1967      0.00000
     91     129.0036      0.00000
     92     129.0036      0.00000
     93     131.5511      0.00000
     94     131.5511      0.00000
     95     134.1556      0.00000
     96     134.1556      0.00000
     97     135.2243      0.00000
     98     135.2243      0.00000
     99     136.9144      0.00000
    100     136.9144      0.00000
    101     138.8362      0.00000
    102     138.8362      0.00000
    103     140.8092      0.00000
    104     140.8092      0.00000
    105     144.4052      0.00000
    106     144.4052      0.00000
    107     145.6433      0.00000
    108     145.6433      0.00000
    109     150.3671      0.00000
    110     150.3671      0.00000
    111     151.7451      0.00000
    112     151.7451      0.00000
    113     152.0639      0.00000
    114     152.0639      0.00000
    115     154.0013      0.00000
    116     154.0013      0.00000
    117     158.5076      0.00000
    118     158.5076      0.00000
    119     160.8897      0.00000
    120     160.8897      0.00000
    121     163.5941      0.00000
    122     163.5941      0.00000
    123     163.7604      0.00000
    124     163.7604      0.00000
    125     164.8146      0.00000
    126     164.8146      0.00000
    127     166.7804      0.00000
    128     166.7808      0.00000

 k-point     7 :       0.5000   -0.0000    0.5000
  band No.  band energies     occupation 
      1      -4.9765      2.00000
      2      -4.9765      2.00000
      3      -2.9446      2.00000
      4      -2.9446      2.00000
      5       4.9700      2.00000
      6       4.9700      2.00000
      7       5.2415      2.00000
      8       5.2415      2.00000
      9      15.9810      0.00000
     10      15.9810      0.00000
     11      16.5944      0.00000
     12      16.5944      0.00000
     13      22.5959      0.00000
     14      22.5959      0.00000
     15      26.0458      0.00000
     16      26.0458      0.00000
     17      31.5789      0.00000
     18      31.5789      0.00000
     19      34.2340      0.00000
     20      34.2340      0.00000
     21      37.9825      0.00000
     22      37.9825      0.00000
     23      39.1109      0.00000
     24      39.1109      0.00000
     25      45.1746      0.00000
     26      45.1746      0.00000
     27      48.4394      0.00000
     28      48.4394      0.00000
     29      57.4956      0.00000
     30      57.4956      0.00000
     31      57.7456      0.00000
     32      57.7456      0.00000
     33      61.3880      0.00000
     34      61.3880      0.00000
     35      62.9734      0.00000
     36      62.9734      0.00000
     37      63.5235      0.00000
     38      63.5235      0.00000
     39      65.0725      0.00000
     40      65.0725      0.00000
     41      65.6397      0.00000
     42      65.6397      0.00000
     43      66.0433      0.00000
     44      66.0433      0.00000
     45      73.8433      0.00000
     46      73.8433      0.00000
     47      76.8707      0.00000
     48      76.8707      0.00000
     49      80.3750      0.00000
     50      80.3750      0.00000
     51      84.5361      0.00000
     52      84.5361      0.00000
     53      85.1106      0.00000
     54      85.1106      0.00000
     55      89.0426      0.00000
     56      89.0426      0.00000
     57      91.2268      0.00000
     58      91.2268      0.00000
     59      95.1351      0.00000
     60      95.1351      0.00000
     61      97.2358      0.00000
     62      97.2358      0.00000
     63      99.0365      0.00000
     64      99.0365      0.00000
     65     100.5793      0.00000
     66     100.5793      0.00000
     67     100.6797      0.00000
     68     100.6797      0.00000
     69     105.4966      0.00000
     70     105.4966      0.00000
     71     106.7730      0.00000
     72     106.7730      0.00000
     73     110.0837      0.00000
     74     110.0837      0.00000
     75     111.5671      0.00000
     76     111.5671      0.00000
     77     114.7522      0.00000
     78     114.7522      0.00000
     79     116.0074      0.00000
     80     116.0074      0.00000
     81     117.8655      0.00000
     82     117.8655      0.00000
     83     119.4817      0.00000
     84     119.4817      0.00000
     85     125.2822      0.00000
     86     125.2822      0.00000
     87     129.3481      0.00000
     88     129.3481      0.00000
     89     129.6172      0.00000
     90     129.6172      0.00000
     91     134.9939      0.00000
     92     134.9939      0.00000
     93     136.5787      0.00000
     94     136.5787      0.00000
     95     139.4962      0.00000
     96     139.4962      0.00000
     97     141.6359      0.00000
     98     141.6359      0.00000
     99     144.0158      0.00000
    100     144.0158      0.00000
    101     145.6339      0.00000
    102     145.6339      0.00000
    103     145.9168      0.00000
    104     145.9168      0.00000
    105     147.9482      0.00000
    106     147.9482      0.00000
    107     150.4614      0.00000
    108     150.4614      0.00000
    109     151.8101      0.00000
    110     151.8101      0.00000
    111     153.4545      0.00000
    112     153.4545      0.00000
    113     154.4170      0.00000
    114     154.4170      0.00000
    115     155.8808      0.00000
    116     155.8808      0.00000
    117     158.5476      0.00000
    118     158.5476      0.00000
    119     160.2616      0.00000
    120     160.2616      0.00000
    121     160.6341      0.00000
    122     160.6341      0.00000
    123     161.3570      0.00000
    124     161.3570      0.00000
    125     163.1266      0.00000
    126     163.1266      0.00000
    127     164.0700      0.00000
    128     164.0700      0.00000

 k-point     8 :       0.2500    0.2500    0.5000
  band No.  band energies     occupation 
      1      -5.6813      2.00000
      2      -5.6813      2.00000
      3      -0.6539      2.00000
      4      -0.6539      2.00000
      5       2.0328      2.00000
      6       2.0328      2.00000
      7       5.4249      2.00000
      8       5.4249      2.00000
      9      17.3489      0.00000
     10      17.3489      0.00000
     11      20.1559      0.00000
     12      20.1559      0.00000
     13      20.9292      0.00000
     14      20.9292      0.00000
     15      24.1299      0.00000
     16      24.1299      0.00000
     17      29.9702      0.00000
     18      29.9702      0.00000
     19      33.5063      0.00000
     20      33.5063      0.00000
     21      37.1450      0.00000
     22      37.1450      0.00000
     23      40.9167      0.00000
     24      40.9167      0.00000
     25      48.7691      0.00000
     26      48.7691      0.00000
     27      49.9673      0.00000
     28      49.9673      0.00000
     29      54.4788      0.00000
     30      54.4788      0.00000
     31      54.9747      0.00000
     32      54.9747      0.00000
     33      60.1287      0.00000
     34      60.1287      0.00000
     35      60.6422      0.00000
     36      60.6422      0.00000
     37      64.0911      0.00000
     38      64.0911      0.00000
     39      65.3956      0.00000
     40      65.3956      0.00000
     41      69.0012      0.00000
     42      69.0012      0.00000
     43      72.0277      0.00000
     44      72.0277      0.00000
     45      73.2440      0.00000
     46      73.2440      0.00000
     47      76.6271      0.00000
     48      76.6271      0.00000
     49      80.3931      0.00000
     50      80.3931      0.00000
     51      81.4935      0.00000
     52      81.4935      0.00000
     53      83.5429      0.00000
     54      83.5429      0.00000
     55      88.3250      0.00000
     56      88.3250      0.00000
     57      89.9499      0.00000
     58      89.9499      0.00000
     59      93.9600      0.00000
     60      93.9600      0.00000
     61      94.9034      0.00000
     62      94.9034      0.00000
     63      97.4261      0.00000
     64      97.4261      0.00000
     65     101.5397      0.00000
     66     101.5397      0.00000
     67     102.7587      0.00000
     68     102.7587      0.00000
     69     105.7615      0.00000
     70     105.7615      0.00000
     71     109.2353      0.00000
     72     109.2353      0.00000
     73     110.9339      0.00000
     74     110.9339      0.00000
     75     111.8029      0.00000
     76     111.8029      0.00000
     77     116.7975      0.00000
     78     116.7975      0.00000
     79     119.2720      0.00000
     80     119.2720      0.00000
     81     121.5130      0.00000
     82     121.5130      0.00000
     83     124.0634      0.00000
     84     124.0634      0.00000
     85     126.7803      0.00000
     86     126.7803      0.00000
     87     128.4762      0.00000
     88     128.4762      0.00000
     89     129.7156      0.00000
     90     129.7156      0.00000
     91     130.2225      0.00000
     92     130.2225      0.00000
     93     131.5347      0.00000
     94     131.5347      0.00000
     95     135.0642      0.00000
     96     135.0642      0.00000
     97     137.5771      0.00000
     98     137.5771      0.00000
     99     140.0983      0.00000
    100     140.0983      0.00000
    101     142.2901      0.00000
    102     142.2901      0.00000
    103     144.3729      0.00000
    104     144.3729      0.00000
    105     147.1465      0.00000
    106     147.1465      0.00000
    107     149.5185      0.00000
    108     149.5185      0.00000
    109     152.0152      0.00000
    110     152.0152      0.00000
    111     155.7401      0.00000
    112     155.7401      0.00000
    113     157.3031      0.00000
    114     157.3031      0.00000
    115     158.8040      0.00000
    116     158.8040      0.00000
    117     160.4138      0.00000
    118     160.4138      0.00000
    119     162.9466      0.00000
    120     162.9466      0.00000
    121     163.7341      0.00000
    122     163.7341      0.00000
    123     165.7255      0.00000
    124     165.7256      0.00000
    125     167.4475      0.00000
    126     167.4485      0.00000
    127     167.9738      0.00000
    128     168.0401      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
  9.429  12.522  -0.000  -0.000   0.000   0.000   0.000  -0.000
 12.522  16.626  -0.000  -0.000   0.000   0.000   0.001  -0.000
 -0.000  -0.000  -3.656  -0.000  -0.000   7.162   0.000   0.000
 -0.000  -0.000  -0.000  -3.658   0.000   0.000   7.164  -0.000
  0.000   0.000  -0.000   0.000  -3.656   0.000  -0.000   7.162
  0.000   0.000   7.162   0.000   0.000 -16.121  -0.000  -0.000
  0.000   0.001   0.000   7.164  -0.000  -0.000 -16.126   0.000
 -0.000  -0.000   0.000  -0.000   7.162  -0.000   0.000 -16.121
 total augmentation occupancy for first ion, spin component:           1
  7.495  -3.315  -0.000  -0.045  -0.000  -0.000  -0.007   0.000
 -3.315   1.548  -0.000   0.028  -0.000  -0.000   0.004  -0.000
  0.000   0.000   1.589   0.000   0.000   0.130  -0.000  -0.000
 -0.045   0.028   0.000   1.540  -0.000   0.000   0.129   0.000
  0.000  -0.000   0.000   0.000   1.589   0.000   0.000   0.130
 -0.000  -0.000   0.130  -0.000  -0.000   0.012   0.000   0.000
 -0.007   0.004   0.000   0.129   0.000   0.000   0.012   0.000
 -0.000   0.000   0.000  -0.000   0.130   0.000  -0.000   0.012


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


    CHARGE:  cpu time    0.0036: real time    0.0036
    FORLOC:  cpu time    0.0005: real time    0.0005
    FORNL :  cpu time    0.0273: real time    0.0273
    STRESS:  cpu time    0.0391: real time    0.0391
    FORCOR:  cpu time    0.0079: real time    0.0079
    FORHAR:  cpu time    0.0016: real time    0.0016
    MIXING:  cpu time    0.0003: real time    0.0003
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    58.09305    58.09305    58.09305
  Ewald    -232.20515  -232.20515  -231.23192    -0.00000     0.00000    -0.00000
  Hartree    17.31528    17.31528    19.24102    -0.00000    -0.00000    -0.00000
  E(xc)     -60.97706   -60.97706   -60.92072    -0.00000    -0.00000     0.00000
  Local     -21.83174   -21.83174   -23.99143    -0.00000    -0.00000    -0.00000
  n-local   -14.67165   -15.32602   -14.31242    -0.36410     0.00000     0.00000
  augment    -1.46641    -1.46641    -1.47701     0.00000    -0.00000    -0.00000
  Kinetic   253.32604   260.78905   255.12924    -1.66176     0.00000     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.98668     0.98668     0.52980    -0.00000     0.00000     0.00000
  in kB      69.87147    69.87147    37.51780    -0.00000     0.00000     0.00000
  external pressure =       59.09 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :       22.62
      direct lattice vectors                 reciprocal lattice vectors
     2.503302813  0.000000000  0.000000000     0.399472247  0.230635409  0.000000000
    -1.251651406  2.167923829  0.000000000     0.000000000  0.461270819  0.000000000
     0.000000000  0.000000000  4.168968677     0.000000000  0.000000000  0.239867477

  length of vectors
     2.503302813  2.503302813  4.168968677     0.461270819  0.461270819  0.239867477


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.541E-07 -.533E-07 -.508E+01   -.842E-11 0.485E-11 0.517E+01   0.171E-18 -.166E-17 -.253E+00   -.140E-07 0.807E-08 -.184E-03
   -.541E-07 0.533E-07 0.508E+01   0.842E-11 -.485E-11 -.517E+01   0.174E-16 -.347E-18 0.253E+00   0.140E-07 -.807E-08 0.184E-03
   -.732E-07 0.202E-07 -.508E+01   0.842E-11 -.485E-11 0.517E+01   0.185E-16 0.599E-20 -.253E+00   0.140E-07 -.807E-08 -.184E-03
   0.732E-07 -.202E-07 0.508E+01   -.842E-11 0.486E-11 -.517E+01   -.105E-16 -.121E-17 0.253E+00   -.140E-07 0.807E-08 0.184E-03
 -----------------------------------------------------------------------------------------------
   -.237E-12 -.849E-11 0.746E-11   -.215E-14 0.476E-14 0.178E-14   0.255E-16 -.322E-17 0.000E+00   -.284E-14 0.282E-14 0.207E-14
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      1.44528      0.26183         0.000000      0.000000     -0.159496
      1.25165      0.72264      3.90714        -0.000000     -0.000000      0.159496
      1.25165      0.72264      2.34632        -0.000000      0.000000     -0.159496
      0.00000      1.44528      1.82265         0.000000      0.000000      0.159496
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -36.11356026 eV

  energy  without entropy=      -36.11356026  energy(sigma->0) =      -36.11356026
  enthalpy is  TOTEN    =       -36.11354614 eV   P V=        0.00001412



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


    POTLOK:  cpu time    0.0084: real time    0.0084


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




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


    WAVPRE:  cpu time    0.0019: real time    0.0019
    FEWALD:  cpu time    0.0000: real time    0.0000
    GENKIN:  cpu time    0.0007: real time    0.0007
    ORTHCH:  cpu time    0.0147: real time    0.0147
     LOOP+:  cpu time    4.0049: real time    4.0051


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


    POTLOK:  cpu time    0.0079: real time    0.0079
    SETDIJ:  cpu time    0.0010: real time    0.0010
     EDDAV:  cpu time    0.3410: real time    0.3410
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0035: real time    0.0035
    MIXING:  cpu time    0.0003: real time    0.0003
    --------------------------------------------
      LOOP:  cpu time    0.3537: real time    0.3537

 eigenvalue-minimisations  :  2272
 total energy-change (2. order) :-0.5160591E-02  (-0.5789853E-03)
 number of electron      16.0000000 magnetization 
 augmentation part        0.3824075 magnetization 

 Broyden mixing:
  rms(total) = 0.13697E-01    rms(broyden)= 0.13687E-01
  rms(prec ) = 0.23789E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.74371996
  Ewald energy   TEWEN  =      -694.21310836
  -Hartree energ DENC   =       -53.78253970
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        56.38724783
  PAW double counting   =      1544.34241179    -1547.03268709
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        11.84066150
  atomic energy  EATOM  =       588.59557325
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -36.11872082 eV

  energy without entropy =      -36.11872082  energy(sigma->0) =      -36.11872082


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




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


    POTLOK:  cpu time    0.0078: real time    0.0078
    SETDIJ:  cpu time    0.0010: real time    0.0010
     EDDAV:  cpu time    0.3490: real time    0.3490
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0035: real time    0.0035
    MIXING:  cpu time    0.0003: real time    0.0003
    --------------------------------------------
      LOOP:  cpu time    0.3618: real time    0.3618

 eigenvalue-minimisations  :  2312
 total energy-change (2. order) : 0.2370794E-03  (-0.1507543E-04)
 number of electron      16.0000000 magnetization 
 augmentation part        0.3823328 magnetization 

 Broyden mixing:
  rms(total) = 0.71000E-02    rms(broyden)= 0.70990E-02
  rms(prec ) = 0.12628E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0331
  2.0331

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.74371996
  Ewald energy   TEWEN  =      -694.21310836
  -Hartree energ DENC   =       -53.91347347
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        56.39822096
  PAW double counting   =      1537.28058962    -1539.96945628
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        11.95945058
  atomic energy  EATOM  =       588.59557325
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -36.11848374 eV

  energy without entropy =      -36.11848374  energy(sigma->0) =      -36.11848374


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




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


    POTLOK:  cpu time    0.0079: real time    0.0079
    SETDIJ:  cpu time    0.0009: real time    0.0009
     EDDAV:  cpu time    0.3530: real time    0.3531
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0045: real time    0.0045
    MIXING:  cpu time    0.0004: real time    0.0004
    --------------------------------------------
      LOOP:  cpu time    0.3671: real time    0.3671

 eigenvalue-minimisations  :  2280
 total energy-change (2. order) : 0.1051879E-03  (-0.2950190E-06)
 number of electron      16.0000000 magnetization 
 augmentation part        0.3822227 magnetization 

 Broyden mixing:
  rms(total) = 0.12047E-02    rms(broyden)= 0.12047E-02
  rms(prec ) = 0.13032E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5235
  1.1432  1.9038

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.74371996
  Ewald energy   TEWEN  =      -694.21310836
  -Hartree energ DENC   =       -54.06008308
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        56.41038633
  PAW double counting   =      1529.19629185    -1531.88265767
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        12.09149917
  atomic energy  EATOM  =       588.59557325
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -36.11837856 eV

  energy without entropy =      -36.11837856  energy(sigma->0) =      -36.11837856


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




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


    POTLOK:  cpu time    0.0093: real time    0.0093
    SETDIJ:  cpu time    0.0015: real time    0.0015
     EDDAV:  cpu time    0.3739: real time    0.3739
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.3848: real time    0.3848

 eigenvalue-minimisations  :  2280
 total energy-change (2. order) : 0.7218365E-06  (-0.6658311E-07)
 number of electron      16.0000000 magnetization 
 augmentation part        0.3822227 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.74371996
  Ewald energy   TEWEN  =      -694.21310836
  -Hartree energ DENC   =       -54.05920314
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        56.41026752
  PAW double counting   =      1529.59332392    -1532.27883581
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        12.08988483
  atomic energy  EATOM  =       588.59557325
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -36.11837784 eV

  energy without entropy =      -36.11837784  energy(sigma->0) =      -36.11837784


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -45.3948       2 -45.3948       3 -45.3948       4 -45.3948
 
 
 
 E-fermi :  10.5253     XC(G=0): -13.2204     alpha+bet :-17.6126

 Fermi energy:        10.5252517373

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.7611      2.00000
      2      -6.2027      2.00000
      3      -3.6496      2.00000
      4       6.9049      2.00000
      5       6.9049      2.00000
      6       9.5551      2.00000
      7       9.9694      2.00000
      8       9.9694      2.00000
      9      14.9622      0.00000
     10      14.9622      0.00000
     11      15.2938      0.00000
     12      18.0548      0.00000
     13      19.4902      0.00000
     14      19.4902      0.00000
     15      23.9943      0.00000
     16      27.6101      0.00000
     17      27.7081      0.00000
     18      30.1849      0.00000
     19      30.1849      0.00000
     20      30.3836      0.00000
     21      32.1153      0.00000
     22      35.2339      0.00000
     23      35.2339      0.00000
     24      36.7282      0.00000
     25      44.4670      0.00000
     26      44.4670      0.00000
     27      46.9762      0.00000
     28      49.7938      0.00000
     29      49.7938      0.00000
     30      52.0132      0.00000
     31      52.0132      0.00000
     32      53.1670      0.00000
     33      54.9340      0.00000
     34      54.9340      0.00000
     35      60.3672      0.00000
     36      64.4779      0.00000
     37      65.5885      0.00000
     38      65.6621      0.00000
     39      65.6621      0.00000
     40      69.0359      0.00000
     41      69.0359      0.00000
     42      73.2598      0.00000
     43      77.2294      0.00000
     44      77.6903      0.00000
     45      77.6903      0.00000
     46      82.9701      0.00000
     47      82.9701      0.00000
     48      84.2371      0.00000
     49      84.2371      0.00000
     50      84.8823      0.00000
     51      90.0039      0.00000
     52      90.0039      0.00000
     53      90.1766      0.00000
     54      92.7339      0.00000
     55      92.7339      0.00000
     56      92.9483      0.00000
     57      93.0396      0.00000
     58      93.0396      0.00000
     59      93.4016      0.00000
     60      95.8897      0.00000
     61      95.8897      0.00000
     62      97.1347      0.00000
     63      98.2084      0.00000
     64      98.2554      0.00000
     65     100.2942      0.00000
     66     100.2942      0.00000
     67     101.1477      0.00000
     68     101.1477      0.00000
     69     102.6997      0.00000
     70     107.4251      0.00000
     71     107.4251      0.00000
     72     110.0416      0.00000
     73     110.0416      0.00000
     74     112.1683      0.00000
     75     113.2520      0.00000
     76     113.2520      0.00000
     77     116.0927      0.00000
     78     116.7534      0.00000
     79     116.7534      0.00000
     80     117.0286      0.00000
     81     119.1584      0.00000
     82     119.1584      0.00000
     83     119.9379      0.00000
     84     120.1856      0.00000
     85     120.3986      0.00000
     86     120.3986      0.00000
     87     120.9509      0.00000
     88     121.0188      0.00000
     89     121.1738      0.00000
     90     121.1738      0.00000
     91     121.2802      0.00000
     92     121.6374      0.00000
     93     122.1197      0.00000
     94     125.7399      0.00000
     95     125.7399      0.00000
     96     127.2805      0.00000
     97     127.2805      0.00000
     98     131.3548      0.00000
     99     134.7903      0.00000
    100     136.4170      0.00000
    101     137.1740      0.00000
    102     139.8151      0.00000
    103     139.8151      0.00000
    104     140.7132      0.00000
    105     140.7132      0.00000
    106     147.6374      0.00000
    107     147.6374      0.00000
    108     148.5595      0.00000
    109     148.5595      0.00000
    110     149.9693      0.00000
    111     149.9693      0.00000
    112     150.1284      0.00000
    113     150.1284      0.00000
    114     151.6613      0.00000
    115     151.7028      0.00000
    116     152.1166      0.00000
    117     153.5047      0.00000
    118     157.8403      0.00000
    119     158.4025      0.00000
    120     158.4025      0.00000
    121     158.6074      0.00000
    122     158.6074      0.00000
    123     159.6987      0.00000
    124     159.6987      0.00000
    125     160.4442      0.00000
    126     160.4442      0.00000
    127     162.3776      0.00000
    128     162.3776      0.00000

 k-point     2 :       0.2500   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.2239      2.00000
      2      -4.8154      2.00000
      3      -2.2979      2.00000
      4       1.6765      2.00000
      5       4.8712      2.00000
      6       5.4544      2.00000
      7       7.4997      2.00000
      8       8.1077      2.00000
      9      14.9111      0.00000
     10      16.8914      0.00000
     11      17.4378      0.00000
     12      20.1334      0.00000
     13      20.1418      0.00000
     14      23.1887      0.00000
     15      24.7140      0.00000
     16      25.3878      0.00000
     17      26.3287      0.00000
     18      28.0207      0.00000
     19      30.0104      0.00000
     20      30.7770      0.00000
     21      36.7072      0.00000
     22      37.0446      0.00000
     23      41.9090      0.00000
     24      42.2877      0.00000
     25      43.9329      0.00000
     26      45.7179      0.00000
     27      46.6998      0.00000
     28      48.0823      0.00000
     29      51.1654      0.00000
     30      51.3278      0.00000
     31      52.8624      0.00000
     32      54.2597      0.00000
     33      58.5709      0.00000
     34      58.8917      0.00000
     35      59.7814      0.00000
     36      62.2789      0.00000
     37      62.3573      0.00000
     38      64.2698      0.00000
     39      64.7386      0.00000
     40      69.6345      0.00000
     41      71.4484      0.00000
     42      71.8026      0.00000
     43      72.4261      0.00000
     44      73.1920      0.00000
     45      73.2114      0.00000
     46      78.1076      0.00000
     47      78.4496      0.00000
     48      81.0951      0.00000
     49      83.2494      0.00000
     50      84.0013      0.00000
     51      84.5979      0.00000
     52      85.1520      0.00000
     53      87.1914      0.00000
     54      88.6315      0.00000
     55      88.8263      0.00000
     56      91.3022      0.00000
     57      91.4002      0.00000
     58      91.9800      0.00000
     59      95.4306      0.00000
     60      95.6149      0.00000
     61      96.7828      0.00000
     62      97.9355      0.00000
     63      98.2659      0.00000
     64      99.2466      0.00000
     65     100.8660      0.00000
     66     100.9679      0.00000
     67     101.3403      0.00000
     68     103.2974      0.00000
     69     104.3022      0.00000
     70     105.4711      0.00000
     71     106.7839      0.00000
     72     108.3004      0.00000
     73     109.4151      0.00000
     74     109.6073      0.00000
     75     110.8246      0.00000
     76     111.4421      0.00000
     77     113.0826      0.00000
     78     114.0209      0.00000
     79     114.0742      0.00000
     80     117.4809      0.00000
     81     117.6097      0.00000
     82     118.4297      0.00000
     83     119.7048      0.00000
     84     120.1133      0.00000
     85     120.9654      0.00000
     86     121.4085      0.00000
     87     121.8493      0.00000
     88     123.6741      0.00000
     89     125.2368      0.00000
     90     126.8193      0.00000
     91     127.1097      0.00000
     92     130.3956      0.00000
     93     131.2519      0.00000
     94     131.4509      0.00000
     95     133.6146      0.00000
     96     133.9836      0.00000
     97     136.7181      0.00000
     98     137.5515      0.00000
     99     138.1224      0.00000
    100     139.0579      0.00000
    101     139.3769      0.00000
    102     140.0715      0.00000
    103     140.3951      0.00000
    104     143.6301      0.00000
    105     144.1631      0.00000
    106     145.1380      0.00000
    107     145.7482      0.00000
    108     145.8107      0.00000
    109     147.6751      0.00000
    110     149.0210      0.00000
    111     149.3212      0.00000
    112     150.7276      0.00000
    113     150.8854      0.00000
    114     153.3638      0.00000
    115     155.2726      0.00000
    116     155.4715      0.00000
    117     158.0378      0.00000
    118     158.3373      0.00000
    119     158.9518      0.00000
    120     159.4407      0.00000
    121     160.2274      0.00000
    122     162.4530      0.00000
    123     163.0402      0.00000
    124     165.1337      0.00000
    125     165.3622      0.00000
    126     165.3785      0.00000
    127     165.7205      0.00000
    128     167.1602      0.00000

 k-point     3 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.5227      2.00000
      2      -4.6999      2.00000
      3      -1.3566      2.00000
      4      -0.0139      2.00000
      5       0.7692      2.00000
      6       3.5352      2.00000
      7       4.0828      2.00000
      8       6.8415      2.00000
      9      14.4499      0.00000
     10      18.1116      0.00000
     11      18.3105      0.00000
     12      18.3433      0.00000
     13      20.8720      0.00000
     14      22.7362      0.00000
     15      26.5186      0.00000
     16      28.4962      0.00000
     17      28.8527      0.00000
     18      29.8528      0.00000
     19      31.0748      0.00000
     20      32.9571      0.00000
     21      35.6147      0.00000
     22      36.1833      0.00000
     23      40.9086      0.00000
     24      45.7463      0.00000
     25      46.0944      0.00000
     26      46.6039      0.00000
     27      47.8244      0.00000
     28      49.4867      0.00000
     29      52.4722      0.00000
     30      53.9250      0.00000
     31      56.2437      0.00000
     32      56.5102      0.00000
     33      57.6374      0.00000
     34      58.7867      0.00000
     35      59.2124      0.00000
     36      61.4526      0.00000
     37      63.4107      0.00000
     38      65.3599      0.00000
     39      66.9133      0.00000
     40      67.2014      0.00000
     41      68.2347      0.00000
     42      68.6137      0.00000
     43      71.9885      0.00000
     44      73.3121      0.00000
     45      73.6286      0.00000
     46      73.8091      0.00000
     47      76.7976      0.00000
     48      78.7708      0.00000
     49      80.0002      0.00000
     50      80.1214      0.00000
     51      81.8637      0.00000
     52      82.2132      0.00000
     53      82.8144      0.00000
     54      83.1146      0.00000
     55      85.0652      0.00000
     56      87.5753      0.00000
     57      87.7935      0.00000
     58      90.2083      0.00000
     59      91.6584      0.00000
     60      91.7795      0.00000
     61      92.3681      0.00000
     62      94.2443      0.00000
     63      95.8463      0.00000
     64      96.2480      0.00000
     65      98.8761      0.00000
     66     100.1929      0.00000
     67     100.3797      0.00000
     68     102.2903      0.00000
     69     104.9333      0.00000
     70     106.2968      0.00000
     71     109.8645      0.00000
     72     110.4841      0.00000
     73     110.7269      0.00000
     74     113.3077      0.00000
     75     114.0434      0.00000
     76     114.4799      0.00000
     77     115.8596      0.00000
     78     118.0508      0.00000
     79     118.0971      0.00000
     80     118.3553      0.00000
     81     118.8879      0.00000
     82     119.9158      0.00000
     83     122.3517      0.00000
     84     123.4981      0.00000
     85     125.3494      0.00000
     86     125.8674      0.00000
     87     127.1246      0.00000
     88     127.1638      0.00000
     89     128.7859      0.00000
     90     130.5479      0.00000
     91     131.8246      0.00000
     92     131.9454      0.00000
     93     133.8970      0.00000
     94     135.6972      0.00000
     95     135.8539      0.00000
     96     136.1911      0.00000
     97     136.5372      0.00000
     98     137.3610      0.00000
     99     138.3060      0.00000
    100     139.1378      0.00000
    101     140.6242      0.00000
    102     142.2090      0.00000
    103     143.1178      0.00000
    104     145.5131      0.00000
    105     145.9977      0.00000
    106     146.8106      0.00000
    107     147.5629      0.00000
    108     148.9854      0.00000
    109     150.0073      0.00000
    110     150.2544      0.00000
    111     150.4591      0.00000
    112     153.4459      0.00000
    113     153.7173      0.00000
    114     155.3989      0.00000
    115     155.6678      0.00000
    116     157.7093      0.00000
    117     158.3858      0.00000
    118     160.0813      0.00000
    119     160.4957      0.00000
    120     161.4703      0.00000
    121     162.3355      0.00000
    122     162.9390      0.00000
    123     163.0784      0.00000
    124     164.5626      0.00000
    125     166.1617      0.00000
    126     167.2996      0.00000
    127     167.3644      0.00000
    128     167.5402      0.00000

 k-point     4 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.2891      2.00000
      2      -2.4427      2.00000
      3      -2.1520      2.00000
      4       0.4318      2.00000
      5       0.8321      2.00000
      6       2.3151      2.00000
      7       4.4131      2.00000
      8       4.8547      2.00000
      9      14.4873      0.00000
     10      19.6653      0.00000
     11      19.7707      0.00000
     12      20.7424      0.00000
     13      23.2086      0.00000
     14      23.9867      0.00000
     15      24.1897      0.00000
     16      25.2109      0.00000
     17      27.2438      0.00000
     18      28.3165      0.00000
     19      29.3673      0.00000
     20      33.3538      0.00000
     21      33.9938      0.00000
     22      40.0486      0.00000
     23      40.7600      0.00000
     24      41.8775      0.00000
     25      45.3609      0.00000
     26      49.7545      0.00000
     27      49.9381      0.00000
     28      50.6447      0.00000
     29      51.9220      0.00000
     30      54.5036      0.00000
     31      56.9639      0.00000
     32      57.4031      0.00000
     33      57.5582      0.00000
     34      59.0753      0.00000
     35      59.6200      0.00000
     36      62.4317      0.00000
     37      64.2251      0.00000
     38      65.4327      0.00000
     39      66.0120      0.00000
     40      66.6447      0.00000
     41      67.7713      0.00000
     42      68.9037      0.00000
     43      71.2466      0.00000
     44      72.4758      0.00000
     45      72.8251      0.00000
     46      74.0481      0.00000
     47      75.1130      0.00000
     48      77.2602      0.00000
     49      78.1552      0.00000
     50      79.8227      0.00000
     51      80.5093      0.00000
     52      80.8091      0.00000
     53      83.4007      0.00000
     54      83.7521      0.00000
     55      85.3973      0.00000
     56      86.2217      0.00000
     57      87.1623      0.00000
     58      89.5274      0.00000
     59      92.7450      0.00000
     60      93.0466      0.00000
     61      93.9971      0.00000
     62      94.8354      0.00000
     63      95.9494      0.00000
     64      99.8601      0.00000
     65     100.6362      0.00000
     66     102.0373      0.00000
     67     102.2679      0.00000
     68     103.3876      0.00000
     69     105.1993      0.00000
     70     105.2400      0.00000
     71     107.4802      0.00000
     72     107.8642      0.00000
     73     110.4369      0.00000
     74     111.3213      0.00000
     75     111.4358      0.00000
     76     112.2493      0.00000
     77     116.3092      0.00000
     78     117.1957      0.00000
     79     119.4311      0.00000
     80     119.7494      0.00000
     81     120.9839      0.00000
     82     120.9935      0.00000
     83     123.3816      0.00000
     84     123.6067      0.00000
     85     125.5194      0.00000
     86     125.9502      0.00000
     87     126.9091      0.00000
     88     127.7432      0.00000
     89     129.8821      0.00000
     90     131.4905      0.00000
     91     132.5498      0.00000
     92     132.9941      0.00000
     93     133.3288      0.00000
     94     134.7287      0.00000
     95     136.1118      0.00000
     96     136.2329      0.00000
     97     137.3080      0.00000
     98     137.6265      0.00000
     99     138.1589      0.00000
    100     141.5581      0.00000
    101     142.3304      0.00000
    102     142.9135      0.00000
    103     143.1684      0.00000
    104     143.2888      0.00000
    105     144.3900      0.00000
    106     147.0292      0.00000
    107     148.2926      0.00000
    108     148.9392      0.00000
    109     149.3157      0.00000
    110     149.6648      0.00000
    111     149.8949      0.00000
    112     151.4903      0.00000
    113     152.6499      0.00000
    114     153.3973      0.00000
    115     154.6058      0.00000
    116     156.8005      0.00000
    117     157.2350      0.00000
    118     157.7491      0.00000
    119     158.9681      0.00000
    120     159.7206      0.00000
    121     160.0459      0.00000
    122     161.2275      0.00000
    123     161.2939      0.00000
    124     162.2893      0.00000
    125     163.1103      0.00000
    126     164.0330      0.00000
    127     164.2857      0.00000
    128     166.6165      0.00000

 k-point     5 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -10.0891      2.00000
      2     -10.0891      2.00000
      3       2.9870      2.00000
      4       2.9870      2.00000
      5       8.1342      2.00000
      6       8.1342      2.00000
      7       8.1342      2.00000
      8       8.1342      2.00000
      9      17.2258      0.00000
     10      17.2258      0.00000
     11      17.2258      0.00000
     12      17.2258      0.00000
     13      17.5992      0.00000
     14      17.5992      0.00000
     15      25.3340      0.00000
     16      25.3340      0.00000
     17      28.8613      0.00000
     18      28.8613      0.00000
     19      34.5981      0.00000
     20      34.5981      0.00000
     21      34.5981      0.00000
     22      34.5981      0.00000
     23      36.6476      0.00000
     24      36.6476      0.00000
     25      41.6760      0.00000
     26      41.6760      0.00000
     27      41.6760      0.00000
     28      41.6760      0.00000
     29      48.6224      0.00000
     30      48.6224      0.00000
     31      56.6512      0.00000
     32      56.6512      0.00000
     33      58.1829      0.00000
     34      58.1829      0.00000
     35      58.1829      0.00000
     36      58.1829      0.00000
     37      72.4689      0.00000
     38      72.4689      0.00000
     39      72.4689      0.00000
     40      72.4689      0.00000
     41      75.4031      0.00000
     42      75.4031      0.00000
     43      75.4031      0.00000
     44      75.4031      0.00000
     45      80.1746      0.00000
     46      80.1746      0.00000
     47      83.0215      0.00000
     48      83.0215      0.00000
     49      83.0215      0.00000
     50      83.0215      0.00000
     51      83.2895      0.00000
     52      83.2895      0.00000
     53      86.7650      0.00000
     54      86.7650      0.00000
     55      87.4735      0.00000
     56      87.4735      0.00000
     57      87.4735      0.00000
     58      87.4735      0.00000
     59      91.4795      0.00000
     60      91.4795      0.00000
     61      97.3866      0.00000
     62      97.3866      0.00000
     63     102.3350      0.00000
     64     102.3350      0.00000
     65     102.3350      0.00000
     66     102.3350      0.00000
     67     105.8963      0.00000
     68     105.8963      0.00000
     69     108.6981      0.00000
     70     108.6981      0.00000
     71     108.6981      0.00000
     72     108.6981      0.00000
     73     114.5785      0.00000
     74     114.5785      0.00000
     75     114.5785      0.00000
     76     114.5785      0.00000
     77     115.6275      0.00000
     78     115.6275      0.00000
     79     117.2337      0.00000
     80     117.2337      0.00000
     81     119.7227      0.00000
     82     119.7227      0.00000
     83     119.7227      0.00000
     84     119.7227      0.00000
     85     121.8136      0.00000
     86     121.8136      0.00000
     87     123.8342      0.00000
     88     123.8342      0.00000
     89     126.8277      0.00000
     90     126.8277      0.00000
     91     126.8277      0.00000
     92     126.8277      0.00000
     93     128.1887      0.00000
     94     128.1887      0.00000
     95     128.1887      0.00000
     96     128.1887      0.00000
     97     133.8461      0.00000
     98     133.8461      0.00000
     99     133.8461      0.00000
    100     133.8461      0.00000
    101     135.4388      0.00000
    102     135.4388      0.00000
    103     136.4538      0.00000
    104     136.4538      0.00000
    105     136.4538      0.00000
    106     136.4538      0.00000
    107     138.4267      0.00000
    108     138.4267      0.00000
    109     138.9170      0.00000
    110     138.9170      0.00000
    111     138.9170      0.00000
    112     138.9170      0.00000
    113     139.8844      0.00000
    114     139.8844      0.00000
    115     144.4872      0.00000
    116     144.4872      0.00000
    117     155.4748      0.00000
    118     155.4748      0.00000
    119     160.0585      0.00000
    120     160.0585      0.00000
    121     160.0585      0.00000
    122     160.0585      0.00000
    123     168.1363      0.00000
    124     168.1363      0.00000
    125     168.1363      0.00000
    126     168.1363      0.00000
    127     169.0614      0.00000
    128     169.0614      0.00000

 k-point     6 :       0.2500   -0.0000    0.5000
  band No.  band energies     occupation 
      1      -8.5786      2.00000
      2      -8.5786      2.00000
      3       2.5885      2.00000
      4       2.5885      2.00000
      5       4.3190      2.00000
      6       4.3190      2.00000
      7       6.1952      2.00000
      8       6.1952      2.00000
      9      16.0290      0.00000
     10      16.0290      0.00000
     11      19.3901      0.00000
     12      19.3901      0.00000
     13      20.4663      0.00000
     14      20.4663      0.00000
     15      24.5940      0.00000
     16      24.5940      0.00000
     17      29.2171      0.00000
     18      29.2171      0.00000
     19      33.2767      0.00000
     20      33.2767      0.00000
     21      33.9485      0.00000
     22      33.9485      0.00000
     23      39.9296      0.00000
     24      39.9296      0.00000
     25      47.0469      0.00000
     26      47.0469      0.00000
     27      47.2419      0.00000
     28      47.2419      0.00000
     29      50.8567      0.00000
     30      50.8567      0.00000
     31      54.8124      0.00000
     32      54.8124      0.00000
     33      54.8789      0.00000
     34      54.8789      0.00000
     35      60.3475      0.00000
     36      60.3475      0.00000
     37      66.0249      0.00000
     38      66.0249      0.00000
     39      67.3658      0.00000
     40      67.3658      0.00000
     41      74.3886      0.00000
     42      74.3886      0.00000
     43      74.9829      0.00000
     44      74.9829      0.00000
     45      76.5028      0.00000
     46      76.5028      0.00000
     47      78.0137      0.00000
     48      78.0137      0.00000
     49      80.9811      0.00000
     50      80.9811      0.00000
     51      84.8637      0.00000
     52      84.8637      0.00000
     53      86.0211      0.00000
     54      86.0211      0.00000
     55      87.4904      0.00000
     56      87.4904      0.00000
     57      91.4164      0.00000
     58      91.4164      0.00000
     59      92.8847      0.00000
     60      92.8847      0.00000
     61      98.0017      0.00000
     62      98.0017      0.00000
     63     100.4730      0.00000
     64     100.4730      0.00000
     65     102.9028      0.00000
     66     102.9028      0.00000
     67     103.7882      0.00000
     68     103.7882      0.00000
     69     105.0232      0.00000
     70     105.0232      0.00000
     71     107.9362      0.00000
     72     107.9362      0.00000
     73     111.3108      0.00000
     74     111.3108      0.00000
     75     112.8127      0.00000
     76     112.8127      0.00000
     77     113.3679      0.00000
     78     113.3679      0.00000
     79     115.8913      0.00000
     80     115.8913      0.00000
     81     116.4456      0.00000
     82     116.4456      0.00000
     83     121.1104      0.00000
     84     121.1104      0.00000
     85     121.7298      0.00000
     86     121.7298      0.00000
     87     124.2503      0.00000
     88     124.2503      0.00000
     89     125.7350      0.00000
     90     125.7350      0.00000
     91     128.4464      0.00000
     92     128.4464      0.00000
     93     130.9680      0.00000
     94     130.9680      0.00000
     95     133.5310      0.00000
     96     133.5310      0.00000
     97     134.7260      0.00000
     98     134.7260      0.00000
     99     136.3337      0.00000
    100     136.3337      0.00000
    101     138.2623      0.00000
    102     138.2623      0.00000
    103     140.2371      0.00000
    104     140.2371      0.00000
    105     143.8170      0.00000
    106     143.8170      0.00000
    107     145.0527      0.00000
    108     145.0527      0.00000
    109     149.7268      0.00000
    110     149.7268      0.00000
    111     151.0846      0.00000
    112     151.0846      0.00000
    113     151.3901      0.00000
    114     151.3901      0.00000
    115     153.3756      0.00000
    116     153.3756      0.00000
    117     157.8900      0.00000
    118     157.8900      0.00000
    119     160.2538      0.00000
    120     160.2538      0.00000
    121     162.9207      0.00000
    122     162.9207      0.00000
    123     163.0896      0.00000
    124     163.0896      0.00000
    125     164.1387      0.00000
    126     164.1387      0.00000
    127     166.0437      0.00000
    128     166.0438      0.00000

 k-point     7 :       0.5000   -0.0000    0.5000
  band No.  band energies     occupation 
      1      -5.0211      2.00000
      2      -5.0211      2.00000
      3      -2.9803      2.00000
      4      -2.9803      2.00000
      5       4.8927      2.00000
      6       4.8927      2.00000
      7       5.2046      2.00000
      8       5.2046      2.00000
      9      15.8548      0.00000
     10      15.8548      0.00000
     11      16.4797      0.00000
     12      16.4797      0.00000
     13      22.4870      0.00000
     14      22.4870      0.00000
     15      25.8803      0.00000
     16      25.8803      0.00000
     17      31.3722      0.00000
     18      31.3722      0.00000
     19      34.0720      0.00000
     20      34.0720      0.00000
     21      37.7520      0.00000
     22      37.7520      0.00000
     23      38.9167      0.00000
     24      38.9167      0.00000
     25      44.9488      0.00000
     26      44.9488      0.00000
     27      48.2894      0.00000
     28      48.2894      0.00000
     29      57.2731      0.00000
     30      57.2731      0.00000
     31      57.4655      0.00000
     32      57.4655      0.00000
     33      61.0827      0.00000
     34      61.0827      0.00000
     35      62.6514      0.00000
     36      62.6514      0.00000
     37      63.2619      0.00000
     38      63.2619      0.00000
     39      64.8116      0.00000
     40      64.8116      0.00000
     41      65.3654      0.00000
     42      65.3654      0.00000
     43      65.7526      0.00000
     44      65.7526      0.00000
     45      73.5283      0.00000
     46      73.5283      0.00000
     47      76.4775      0.00000
     48      76.4775      0.00000
     49      80.0404      0.00000
     50      80.0404      0.00000
     51      84.1311      0.00000
     52      84.1311      0.00000
     53      84.7852      0.00000
     54      84.7852      0.00000
     55      88.6616      0.00000
     56      88.6616      0.00000
     57      90.7937      0.00000
     58      90.7937      0.00000
     59      94.7067      0.00000
     60      94.7067      0.00000
     61      96.8460      0.00000
     62      96.8460      0.00000
     63      98.6699      0.00000
     64      98.6699      0.00000
     65     100.1721      0.00000
     66     100.1721      0.00000
     67     100.2952      0.00000
     68     100.2952      0.00000
     69     105.0170      0.00000
     70     105.0170      0.00000
     71     106.3476      0.00000
     72     106.3476      0.00000
     73     109.6261      0.00000
     74     109.6261      0.00000
     75     111.0856      0.00000
     76     111.0856      0.00000
     77     114.2929      0.00000
     78     114.2929      0.00000
     79     115.5480      0.00000
     80     115.5480      0.00000
     81     117.4799      0.00000
     82     117.4799      0.00000
     83     118.9666      0.00000
     84     118.9666      0.00000
     85     124.6759      0.00000
     86     124.6759      0.00000
     87     128.7508      0.00000
     88     128.7508      0.00000
     89     129.0167      0.00000
     90     129.0167      0.00000
     91     134.4917      0.00000
     92     134.4917      0.00000
     93     135.9018      0.00000
     94     135.9018      0.00000
     95     138.8636      0.00000
     96     138.8636      0.00000
     97     141.0682      0.00000
     98     141.0682      0.00000
     99     143.4224      0.00000
    100     143.4224      0.00000
    101     145.0553      0.00000
    102     145.0553      0.00000
    103     145.2914      0.00000
    104     145.2914      0.00000
    105     147.3205      0.00000
    106     147.3205      0.00000
    107     149.8947      0.00000
    108     149.8947      0.00000
    109     151.1884      0.00000
    110     151.1884      0.00000
    111     152.7905      0.00000
    112     152.7905      0.00000
    113     153.7233      0.00000
    114     153.7233      0.00000
    115     155.1988      0.00000
    116     155.1988      0.00000
    117     157.8748      0.00000
    118     157.8748      0.00000
    119     159.5531      0.00000
    120     159.5531      0.00000
    121     159.8954      0.00000
    122     159.8954      0.00000
    123     160.6082      0.00000
    124     160.6082      0.00000
    125     162.5644      0.00000
    126     162.5644      0.00000
    127     163.4662      0.00000
    128     163.4662      0.00000

 k-point     8 :       0.2500    0.2500    0.5000
  band No.  band energies     occupation 
      1      -5.7170      2.00000
      2      -5.7170      2.00000
      3      -0.7139      2.00000
      4      -0.7139      2.00000
      5       1.9811      2.00000
      6       1.9811      2.00000
      7       5.3860      2.00000
      8       5.3860      2.00000
      9      17.2205      0.00000
     10      17.2205      0.00000
     11      20.0503      0.00000
     12      20.0503      0.00000
     13      20.7838      0.00000
     14      20.7838      0.00000
     15      23.9593      0.00000
     16      23.9593      0.00000
     17      29.8052      0.00000
     18      29.8052      0.00000
     19      33.3371      0.00000
     20      33.3371      0.00000
     21      36.9312      0.00000
     22      36.9312      0.00000
     23      40.7331      0.00000
     24      40.7331      0.00000
     25      48.5638      0.00000
     26      48.5638      0.00000
     27      49.7512      0.00000
     28      49.7512      0.00000
     29      54.2276      0.00000
     30      54.2276      0.00000
     31      54.7067      0.00000
     32      54.7067      0.00000
     33      59.8442      0.00000
     34      59.8442      0.00000
     35      60.4240      0.00000
     36      60.4240      0.00000
     37      63.8060      0.00000
     38      63.8060      0.00000
     39      65.0852      0.00000
     40      65.0852      0.00000
     41      68.6760      0.00000
     42      68.6760      0.00000
     43      71.6786      0.00000
     44      71.6786      0.00000
     45      72.9263      0.00000
     46      72.9263      0.00000
     47      76.2942      0.00000
     48      76.2942      0.00000
     49      80.0806      0.00000
     50      80.0806      0.00000
     51      81.1191      0.00000
     52      81.1191      0.00000
     53      83.1697      0.00000
     54      83.1697      0.00000
     55      87.9816      0.00000
     56      87.9816      0.00000
     57      89.5720      0.00000
     58      89.5720      0.00000
     59      93.5554      0.00000
     60      93.5554      0.00000
     61      94.5424      0.00000
     62      94.5424      0.00000
     63      97.0019      0.00000
     64      97.0019      0.00000
     65     101.1282      0.00000
     66     101.1282      0.00000
     67     102.3543      0.00000
     68     102.3543      0.00000
     69     105.3061      0.00000
     70     105.3061      0.00000
     71     108.7456      0.00000
     72     108.7456      0.00000
     73     110.5222      0.00000
     74     110.5222      0.00000
     75     111.3198      0.00000
     76     111.3198      0.00000
     77     116.3315      0.00000
     78     116.3315      0.00000
     79     118.7643      0.00000
     80     118.7643      0.00000
     81     120.9685      0.00000
     82     120.9685      0.00000
     83     123.5860      0.00000
     84     123.5860      0.00000
     85     126.2140      0.00000
     86     126.2140      0.00000
     87     127.8969      0.00000
     88     127.8969      0.00000
     89     129.1581      0.00000
     90     129.1581      0.00000
     91     129.7000      0.00000
     92     129.7000      0.00000
     93     130.9627      0.00000
     94     130.9627      0.00000
     95     134.4373      0.00000
     96     134.4373      0.00000
     97     136.9879      0.00000
     98     136.9879      0.00000
     99     139.4658      0.00000
    100     139.4658      0.00000
    101     141.6993      0.00000
    102     141.6993      0.00000
    103     143.7927      0.00000
    104     143.7927      0.00000
    105     146.5345      0.00000
    106     146.5345      0.00000
    107     148.9349      0.00000
    108     148.9349      0.00000
    109     151.3827      0.00000
    110     151.3827      0.00000
    111     155.1128      0.00000
    112     155.1128      0.00000
    113     156.5971      0.00000
    114     156.5971      0.00000
    115     158.1158      0.00000
    116     158.1158      0.00000
    117     159.7901      0.00000
    118     159.7901      0.00000
    119     162.2744      0.00000
    120     162.2744      0.00000
    121     163.0388      0.00000
    122     163.0388      0.00000
    123     164.9919      0.00000
    124     164.9919      0.00000
    125     166.7007      0.00000
    126     166.7008      0.00000
    127     167.2783      0.00000
    128     167.2938      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
  9.434  12.528   0.000  -0.000  -0.000  -0.000   0.001   0.000
 12.528  16.636   0.000  -0.000  -0.000  -0.000   0.001   0.000
  0.000   0.000  -3.661   0.000  -0.000   7.171  -0.000   0.000
 -0.000  -0.000   0.000  -3.662  -0.000  -0.000   7.174   0.000
 -0.000  -0.000  -0.000  -0.000  -3.661   0.000   0.000   7.171
 -0.000  -0.000   7.171  -0.000   0.000 -16.141   0.000  -0.000
  0.001   0.001  -0.000   7.174   0.000   0.000 -16.146  -0.000
  0.000   0.000   0.000   0.000   7.171  -0.000  -0.000 -16.141
 total augmentation occupancy for first ion, spin component:           1
  7.437  -3.281  -0.000  -0.047   0.000   0.000  -0.008   0.000
 -3.281   1.529  -0.000   0.029   0.000  -0.000   0.004   0.000
 -0.000  -0.000   1.583   0.000  -0.000   0.129   0.000  -0.000
 -0.047   0.029   0.000   1.532   0.000  -0.000   0.127  -0.000
  0.000  -0.000   0.000  -0.000   1.583   0.000  -0.000   0.129
  0.000   0.000   0.129   0.000  -0.000   0.012   0.000   0.000
 -0.008   0.004   0.000   0.127  -0.000   0.000   0.012   0.000
  0.000   0.000  -0.000   0.000   0.129   0.000   0.000   0.012


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


    CHARGE:  cpu time    0.0035: real time    0.0035
    FORLOC:  cpu time    0.0005: real time    0.0005
    FORNL :  cpu time    0.0276: real time    0.0276
    STRESS:  cpu time    0.0400: real time    0.0400
    FORCOR:  cpu time    0.0083: real time    0.0083
    FORHAR:  cpu time    0.0016: real time    0.0016
    MIXING:  cpu time    0.0003: real time    0.0003
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    57.74372    57.74372    57.74372
  Ewald    -231.31385  -231.31385  -231.58522    -0.00000    -0.00000     0.00000
  Hartree    17.41370    17.41370    19.23455    -0.00000    -0.00000    -0.00000
  E(xc)     -60.89244   -60.89244   -60.84087    -0.00000    -0.00000    -0.00000
  Local     -22.42311   -22.42311   -23.46910    -0.00000     0.00000    -0.00000
  n-local   -14.52176   -15.18972   -14.21781    -0.33459     0.00000     0.00000
  augment    -1.45492    -1.45492    -1.46420     0.00000     0.00000    -0.00000
  Kinetic   252.59546   260.07580   254.87495    -1.74925     0.00000     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.55299     0.55299     0.27603     0.00000     0.00000     0.00000
  in kB      38.92466    38.92466    19.42921     0.00000     0.00000     0.00000
  external pressure =       32.43 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :       22.76
      direct lattice vectors                 reciprocal lattice vectors
     2.509260582 -0.000000000  0.000000000     0.398523775  0.230087809 -0.000000000
    -1.254630291  2.173083409  0.000000000     0.000000000  0.460175618 -0.000000000
     0.000000000  0.000000000  4.174296271    -0.000000000 -0.000000000  0.239561338

  length of vectors
     2.509260582  2.509260582  4.174296271     0.460175618  0.460175618  0.239561338


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.805E-07 -.660E-07 -.503E+01   -.840E-11 0.485E-11 0.519E+01   -.731E-17 0.380E-17 -.211E+00   -.542E-07 0.313E-07 -.148E-03
   -.805E-07 0.660E-07 0.503E+01   0.840E-11 -.485E-11 -.519E+01   0.218E-16 0.372E-17 0.211E+00   0.542E-07 -.313E-07 0.148E-03
   -.974E-07 0.367E-07 -.503E+01   0.840E-11 -.485E-11 0.519E+01   -.231E-17 0.692E-17 -.211E+00   0.542E-07 -.313E-07 -.148E-03
   0.974E-07 -.367E-07 0.503E+01   -.840E-11 0.485E-11 -.519E+01   -.943E-17 -.933E-18 0.211E+00   -.542E-07 0.313E-07 0.148E-03
 -----------------------------------------------------------------------------------------------
   -.396E-12 -.878E-11 0.733E-11   -.247E-14 0.431E-15 0.178E-14   0.280E-17 0.135E-16 0.278E-16   -.891E-15 0.607E-14 0.807E-14
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      1.44872      0.26063        -0.000000      0.000000     -0.053102
      1.25463      0.72436      3.91367         0.000000     -0.000000      0.053102
      1.25463      0.72436      2.34778         0.000000     -0.000000     -0.053102
      0.00000      1.44872      1.82652        -0.000000      0.000000      0.053102
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -36.11837784 eV

  energy  without entropy=      -36.11837784  energy(sigma->0) =      -36.11837784
  enthalpy is  TOTEN    =       -36.11836363 eV   P V=        0.00001421

 d Force = 0.6551680E-03[ 0.327E-03, 0.983E-03]  d Energy = 0.4817488E-02-0.416E-02
 d Force =-0.3194475E-01[-0.320E-01,-0.319E-01]  d Ewald  =-0.1429305E+01 0.140E+01


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


    POTLOK:  cpu time    0.0084: real time    0.0084


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


 Steepest descent step on ions:
 trial-energy change:   -0.004817  1 .order   -0.004833   -0.006355   -0.003312
  (g-gl).g = 0.636E-02      g.g   = 0.636E-02  gl.gl    = 0.000E+00
 g(Force)  = 0.982E-03   g(Stress)= 0.537E-02 ortho     = 0.000E+00
 gamma     =   0.00000
 trial     =   1.00000
 opt step  =   2.16804  (harmonic =   2.08812) maximal distance =0.00333640
 next E    =   -36.120272   (d E  =  -0.00673)


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


    WAVPRE:  cpu time    0.0019: real time    0.0019
    FEWALD:  cpu time    0.0000: real time    0.0000
    GENKIN:  cpu time    0.0007: real time    0.0007
    ORTHCH:  cpu time    0.0154: real time    0.0154
     LOOP+:  cpu time    1.5785: real time    1.5785


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


    POTLOK:  cpu time    0.0082: real time    0.0083
    SETDIJ:  cpu time    0.0010: real time    0.0010
     EDDAV:  cpu time    0.3963: real time    0.3964
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0034: real time    0.0034
    MIXING:  cpu time    0.0003: real time    0.0003
    --------------------------------------------
      LOOP:  cpu time    0.4094: real time    0.4095

 eigenvalue-minimisations  :  2264
 total energy-change (2. order) :-0.2266253E-02  (-0.7944048E-03)
 number of electron      16.0000000 magnetization 
 augmentation part        0.3799277 magnetization 

 Broyden mixing:
  rms(total) = 0.15976E-01    rms(broyden)= 0.15964E-01
  rms(prec ) = 0.27755E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.33928754
  Ewald energy   TEWEN  =      -692.55204283
  -Hartree energ DENC   =       -53.95676538
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        56.28567659
  PAW double counting   =      1530.09272389    -1532.77699880
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        10.85190094
  atomic energy  EATOM  =       588.59557325
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -36.12064481 eV

  energy without entropy =      -36.12064481  energy(sigma->0) =      -36.12064481


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




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


    POTLOK:  cpu time    0.0077: real time    0.0077
    SETDIJ:  cpu time    0.0010: real time    0.0010
     EDDAV:  cpu time    0.3446: real time    0.3446
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0035: real time    0.0035
    MIXING:  cpu time    0.0003: real time    0.0003
    --------------------------------------------
      LOOP:  cpu time    0.3572: real time    0.3572

 eigenvalue-minimisations  :  2304
 total energy-change (2. order) : 0.3230725E-03  (-0.2053236E-04)
 number of electron      16.0000000 magnetization 
 augmentation part        0.3798408 magnetization 

 Broyden mixing:
  rms(total) = 0.82777E-02    rms(broyden)= 0.82766E-02
  rms(prec ) = 0.14729E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0316
  2.0316

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.33928754
  Ewald energy   TEWEN  =      -692.55204283
  -Hartree energ DENC   =       -54.10986750
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        56.29851099
  PAW double counting   =      1521.94383634    -1524.62655826
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        10.99093873
  atomic energy  EATOM  =       588.59557325
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -36.12032174 eV

  energy without entropy =      -36.12032174  energy(sigma->0) =      -36.12032174


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




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


    POTLOK:  cpu time    0.0076: real time    0.0076
    SETDIJ:  cpu time    0.0009: real time    0.0009
     EDDAV:  cpu time    0.3416: real time    0.3417
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0035: real time    0.0035
    MIXING:  cpu time    0.0003: real time    0.0003
    --------------------------------------------
      LOOP:  cpu time    0.3540: real time    0.3541

 eigenvalue-minimisations  :  2296
 total energy-change (2. order) : 0.1425775E-03  (-0.4080326E-06)
 number of electron      16.0000000 magnetization 
 augmentation part        0.3797121 magnetization 

 Broyden mixing:
  rms(total) = 0.13974E-02    rms(broyden)= 0.13973E-02
  rms(prec ) = 0.15136E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5252
  1.1465  1.9040

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.33928754
  Ewald energy   TEWEN  =      -692.55204283
  -Hartree energ DENC   =       -54.28125739
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        56.31273791
  PAW double counting   =      1512.63164540    -1515.31156040
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        11.14543736
  atomic energy  EATOM  =       588.59557325
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -36.12017916 eV

  energy without entropy =      -36.12017916  energy(sigma->0) =      -36.12017916


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




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


    POTLOK:  cpu time    0.0075: real time    0.0075
    SETDIJ:  cpu time    0.0009: real time    0.0009
     EDDAV:  cpu time    0.3400: real time    0.3400
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.3485: real time    0.3485

 eigenvalue-minimisations  :  2288
 total energy-change (2. order) : 0.9017508E-06  (-0.9173318E-07)
 number of electron      16.0000000 magnetization 
 augmentation part        0.3797121 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.33928754
  Ewald energy   TEWEN  =      -692.55204283
  -Hartree energ DENC   =       -54.28028815
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        56.31260426
  PAW double counting   =      1513.08979896    -1515.76871815
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        11.14360688
  atomic energy  EATOM  =       588.59557325
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -36.12017826 eV

  energy without entropy =      -36.12017826  energy(sigma->0) =      -36.12017826


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -45.4968       2 -45.4968       3 -45.4968       4 -45.4968
 
 
 
 E-fermi :  10.4206     XC(G=0): -13.1849     alpha+bet :-17.4892

 Fermi energy:        10.4206425397

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.7691      2.00000
      2      -6.2421      2.00000
      3      -3.6499      2.00000
      4       6.7996      2.00000
      5       6.7996      2.00000
      6       9.5171      2.00000
      7       9.8348      2.00000
      8       9.8348      2.00000
      9      14.8524      0.00000
     10      14.8524      0.00000
     11      15.1491      0.00000
     12      17.8245      0.00000
     13      19.3339      0.00000
     14      19.3339      0.00000
     15      23.7184      0.00000
     16      27.3744      0.00000
     17      27.5281      0.00000
     18      30.0400      0.00000
     19      30.0400      0.00000
     20      30.2487      0.00000
     21      31.9235      0.00000
     22      35.0742      0.00000
     23      35.0742      0.00000
     24      36.4808      0.00000
     25      44.2814      0.00000
     26      44.2814      0.00000
     27      46.7759      0.00000
     28      49.5533      0.00000
     29      49.5533      0.00000
     30      51.6914      0.00000
     31      51.6914      0.00000
     32      52.9139      0.00000
     33      54.7153      0.00000
     34      54.7153      0.00000
     35      60.1229      0.00000
     36      64.1922      0.00000
     37      65.3156      0.00000
     38      65.3156      0.00000
     39      65.3380      0.00000
     40      68.5383      0.00000
     41      68.5383      0.00000
     42      73.0176      0.00000
     43      76.7539      0.00000
     44      77.2566      0.00000
     45      77.2566      0.00000
     46      82.5292      0.00000
     47      82.5292      0.00000
     48      83.7060      0.00000
     49      83.7060      0.00000
     50      84.4035      0.00000
     51      89.4908      0.00000
     52      89.4908      0.00000
     53      89.6739      0.00000
     54      92.3512      0.00000
     55      92.4083      0.00000
     56      92.4083      0.00000
     57      92.6553      0.00000
     58      92.6553      0.00000
     59      92.7997      0.00000
     60      95.4049      0.00000
     61      95.4049      0.00000
     62      96.5411      0.00000
     63      97.7064      0.00000
     64      97.9226      0.00000
     65      99.9302      0.00000
     66      99.9302      0.00000
     67     100.7356      0.00000
     68     100.7356      0.00000
     69     102.2640      0.00000
     70     106.7811      0.00000
     71     106.7811      0.00000
     72     109.4144      0.00000
     73     109.4144      0.00000
     74     111.7366      0.00000
     75     112.6575      0.00000
     76     112.6575      0.00000
     77     115.4154      0.00000
     78     116.1221      0.00000
     79     116.1221      0.00000
     80     116.3734      0.00000
     81     118.5736      0.00000
     82     118.5736      0.00000
     83     119.3699      0.00000
     84     119.5433      0.00000
     85     119.7093      0.00000
     86     119.7093      0.00000
     87     120.2772      0.00000
     88     120.5155      0.00000
     89     120.5180      0.00000
     90     120.5180      0.00000
     91     120.6927      0.00000
     92     121.1037      0.00000
     93     121.6480      0.00000
     94     125.0832      0.00000
     95     125.0832      0.00000
     96     126.6153      0.00000
     97     126.6153      0.00000
     98     130.7073      0.00000
     99     134.1994      0.00000
    100     135.6511      0.00000
    101     136.4712      0.00000
    102     139.1407      0.00000
    103     139.1407      0.00000
    104     139.9805      0.00000
    105     139.9805      0.00000
    106     146.9096      0.00000
    107     146.9096      0.00000
    108     147.9442      0.00000
    109     147.9442      0.00000
    110     149.3712      0.00000
    111     149.3712      0.00000
    112     149.3726      0.00000
    113     149.3726      0.00000
    114     150.9297      0.00000
    115     150.9324      0.00000
    116     151.3621      0.00000
    117     152.7485      0.00000
    118     157.2567      0.00000
    119     157.8050      0.00000
    120     157.8050      0.00000
    121     157.9941      0.00000
    122     157.9941      0.00000
    123     159.0066      0.00000
    124     159.0066      0.00000
    125     159.7473      0.00000
    126     159.7473      0.00000
    127     161.7001      0.00000
    128     161.7001      0.00000

 k-point     2 :       0.2500   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.2410      2.00000
      2      -4.8628      2.00000
      3      -2.3101      2.00000
      4       1.6023      2.00000
      5       4.7823      2.00000
      6       5.3505      2.00000
      7       7.4551      2.00000
      8       7.9894      2.00000
      9      14.7852      0.00000
     10      16.7330      0.00000
     11      17.3357      0.00000
     12      19.9483      0.00000
     13      20.0048      0.00000
     14      23.0114      0.00000
     15      24.5338      0.00000
     16      25.1605      0.00000
     17      26.0824      0.00000
     18      27.9093      0.00000
     19      29.8295      0.00000
     20      30.5676      0.00000
     21      36.5428      0.00000
     22      36.8128      0.00000
     23      41.7137      0.00000
     24      42.0485      0.00000
     25      43.7375      0.00000
     26      45.4856      0.00000
     27      46.4639      0.00000
     28      47.8619      0.00000
     29      50.8931      0.00000
     30      51.0858      0.00000
     31      52.5225      0.00000
     32      53.9294      0.00000
     33      58.2935      0.00000
     34      58.5889      0.00000
     35      59.4537      0.00000
     36      61.9297      0.00000
     37      62.1366      0.00000
     38      63.9508      0.00000
     39      64.4399      0.00000
     40      69.2625      0.00000
     41      71.1014      0.00000
     42      71.4739      0.00000
     43      72.0807      0.00000
     44      72.7905      0.00000
     45      72.8056      0.00000
     46      77.7175      0.00000
     47      77.9612      0.00000
     48      80.6254      0.00000
     49      82.7744      0.00000
     50      83.5234      0.00000
     51      84.1622      0.00000
     52      84.7189      0.00000
     53      86.6830      0.00000
     54      88.3164      0.00000
     55      88.4951      0.00000
     56      90.7551      0.00000
     57      91.0116      0.00000
     58      91.5881      0.00000
     59      94.9164      0.00000
     60      95.1196      0.00000
     61      96.3038      0.00000
     62      97.3900      0.00000
     63      97.8366      0.00000
     64      98.7257      0.00000
     65     100.2942      0.00000
     66     100.4197      0.00000
     67     100.8284      0.00000
     68     102.7799      0.00000
     69     103.8024      0.00000
     70     104.8742      0.00000
     71     106.3621      0.00000
     72     107.7386      0.00000
     73     108.8778      0.00000
     74     109.0040      0.00000
     75     110.1942      0.00000
     76     110.8971      0.00000
     77     112.5040      0.00000
     78     113.4224      0.00000
     79     113.6169      0.00000
     80     116.9596      0.00000
     81     116.9975      0.00000
     82     117.8564      0.00000
     83     119.0799      0.00000
     84     119.6447      0.00000
     85     120.3737      0.00000
     86     120.9376      0.00000
     87     121.2021      0.00000
     88     123.1255      0.00000
     89     124.5972      0.00000
     90     126.1124      0.00000
     91     126.5448      0.00000
     92     129.7633      0.00000
     93     130.5502      0.00000
     94     130.7035      0.00000
     95     132.9232      0.00000
     96     133.2792      0.00000
     97     135.9799      0.00000
     98     136.9549      0.00000
     99     137.3891      0.00000
    100     138.4329      0.00000
    101     138.7008      0.00000
    102     139.3845      0.00000
    103     139.7192      0.00000
    104     142.8953      0.00000
    105     143.4301      0.00000
    106     144.3943      0.00000
    107     145.0137      0.00000
    108     145.1451      0.00000
    109     146.9847      0.00000
    110     148.3621      0.00000
    111     148.7658      0.00000
    112     150.0367      0.00000
    113     150.1947      0.00000
    114     152.7547      0.00000
    115     154.5308      0.00000
    116     154.7291      0.00000
    117     157.2392      0.00000
    118     157.5909      0.00000
    119     158.2231      0.00000
    120     158.6711      0.00000
    121     159.5258      0.00000
    122     161.6913      0.00000
    123     162.2793      0.00000
    124     164.3460      0.00000
    125     164.5695      0.00000
    126     164.6138      0.00000
    127     164.8385      0.00000
    128     166.3383      0.00000

 k-point     3 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.5699      2.00000
      2      -4.7365      2.00000
      3      -1.4318      2.00000
      4      -0.0771      2.00000
      5       0.7437      2.00000
      6       3.4555      2.00000
      7       4.0526      2.00000
      8       6.7327      2.00000
      9      14.3048      0.00000
     10      18.0517      0.00000
     11      18.1854      0.00000
     12      18.2288      0.00000
     13      20.6498      0.00000
     14      22.5334      0.00000
     15      26.3352      0.00000
     16      28.3791      0.00000
     17      28.6290      0.00000
     18      29.6211      0.00000
     19      30.8822      0.00000
     20      32.7797      0.00000
     21      35.3371      0.00000
     22      35.9453      0.00000
     23      40.6687      0.00000
     24      45.5596      0.00000
     25      45.8344      0.00000
     26      46.3883      0.00000
     27      47.5451      0.00000
     28      49.2182      0.00000
     29      52.1729      0.00000
     30      53.6647      0.00000
     31      55.9727      0.00000
     32      56.2938      0.00000
     33      57.3147      0.00000
     34      58.4150      0.00000
     35      58.8523      0.00000
     36      61.2253      0.00000
     37      63.0609      0.00000
     38      64.9949      0.00000
     39      66.5004      0.00000
     40      66.8048      0.00000
     41      67.9275      0.00000
     42      68.2324      0.00000
     43      71.6597      0.00000
     44      73.0035      0.00000
     45      73.2342      0.00000
     46      73.4224      0.00000
     47      76.4123      0.00000
     48      78.3820      0.00000
     49      79.6293      0.00000
     50      79.7391      0.00000
     51      81.4722      0.00000
     52      81.7519      0.00000
     53      82.3520      0.00000
     54      82.8260      0.00000
     55      84.6443      0.00000
     56      87.0997      0.00000
     57      87.3611      0.00000
     58      89.8324      0.00000
     59      91.1943      0.00000
     60      91.3464      0.00000
     61      91.9281      0.00000
     62      93.7935      0.00000
     63      95.3222      0.00000
     64      95.7341      0.00000
     65      98.3277      0.00000
     66      99.6469      0.00000
     67      99.8215      0.00000
     68     101.7634      0.00000
     69     104.4142      0.00000
     70     105.7473      0.00000
     71     109.4196      0.00000
     72     110.0239      0.00000
     73     110.1482      0.00000
     74     112.8181      0.00000
     75     113.5142      0.00000
     76     113.9120      0.00000
     77     115.2853      0.00000
     78     117.4677      0.00000
     79     117.6090      0.00000
     80     117.8427      0.00000
     81     118.1733      0.00000
     82     119.2029      0.00000
     83     121.8525      0.00000
     84     122.9445      0.00000
     85     124.7293      0.00000
     86     125.2763      0.00000
     87     126.4738      0.00000
     88     126.5969      0.00000
     89     128.1874      0.00000
     90     129.8404      0.00000
     91     131.2140      0.00000
     92     131.3753      0.00000
     93     133.2711      0.00000
     94     135.0857      0.00000
     95     135.1059      0.00000
     96     135.4383      0.00000
     97     135.9562      0.00000
     98     136.5356      0.00000
     99     137.5081      0.00000
    100     138.4924      0.00000
    101     139.9382      0.00000
    102     141.5588      0.00000
    103     142.3602      0.00000
    104     144.9869      0.00000
    105     145.3842      0.00000
    106     146.0071      0.00000
    107     147.0283      0.00000
    108     148.4557      0.00000
    109     149.1785      0.00000
    110     149.4909      0.00000
    111     149.5891      0.00000
    112     152.5845      0.00000
    113     152.8928      0.00000
    114     154.5246      0.00000
    115     154.7734      0.00000
    116     157.0002      0.00000
    117     157.5142      0.00000
    118     159.3309      0.00000
    119     159.7032      0.00000
    120     160.6864      0.00000
    121     161.5364      0.00000
    122     162.0667      0.00000
    123     162.3178      0.00000
    124     163.7816      0.00000
    125     165.2691      0.00000
    126     166.4055      0.00000
    127     166.5383      0.00000
    128     166.6569      0.00000

 k-point     4 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.3252      2.00000
      2      -2.5070      2.00000
      3      -2.2161      2.00000
      4       0.3814      2.00000
      5       0.8071      2.00000
      6       2.2237      2.00000
      7       4.3295      2.00000
      8       4.8137      2.00000
      9      14.4416      0.00000
     10      19.4714      0.00000
     11      19.6269      0.00000
     12      20.5447      0.00000
     13      22.9904      0.00000
     14      23.7652      0.00000
     15      23.9918      0.00000
     16      25.1155      0.00000
     17      27.0741      0.00000
     18      28.1959      0.00000
     19      29.1575      0.00000
     20      33.1364      0.00000
     21      33.7761      0.00000
     22      39.8181      0.00000
     23      40.6030      0.00000
     24      41.6251      0.00000
     25      45.0919      0.00000
     26      49.4691      0.00000
     27      49.6284      0.00000
     28      50.4061      0.00000
     29      51.6829      0.00000
     30      54.1942      0.00000
     31      56.6500      0.00000
     32      57.0660      0.00000
     33      57.2870      0.00000
     34      58.7672      0.00000
     35      59.3250      0.00000
     36      62.0712      0.00000
     37      63.8640      0.00000
     38      65.1313      0.00000
     39      65.7440      0.00000
     40      66.2951      0.00000
     41      67.4442      0.00000
     42      68.5051      0.00000
     43      70.8397      0.00000
     44      72.0981      0.00000
     45      72.4219      0.00000
     46      73.6712      0.00000
     47      74.6950      0.00000
     48      76.8726      0.00000
     49      77.7388      0.00000
     50      79.4950      0.00000
     51      80.0756      0.00000
     52      80.4442      0.00000
     53      83.0252      0.00000
     54      83.3830      0.00000
     55      84.9904      0.00000
     56      85.8165      0.00000
     57      86.7294      0.00000
     58      89.1072      0.00000
     59      92.2679      0.00000
     60      92.5572      0.00000
     61      93.5831      0.00000
     62      94.3812      0.00000
     63      95.5387      0.00000
     64      99.3503      0.00000
     65     100.1349      0.00000
     66     101.5576      0.00000
     67     101.7368      0.00000
     68     102.8162      0.00000
     69     104.6381      0.00000
     70     104.7240      0.00000
     71     106.9219      0.00000
     72     107.3011      0.00000
     73     109.8971      0.00000
     74     110.7618      0.00000
     75     110.9571      0.00000
     76     111.6541      0.00000
     77     115.6450      0.00000
     78     116.7190      0.00000
     79     118.8360      0.00000
     80     119.2605      0.00000
     81     120.4153      0.00000
     82     120.4174      0.00000
     83     122.7021      0.00000
     84     122.9400      0.00000
     85     124.8326      0.00000
     86     125.2411      0.00000
     87     126.3607      0.00000
     88     127.1746      0.00000
     89     129.2668      0.00000
     90     130.8068      0.00000
     91     131.8698      0.00000
     92     132.2912      0.00000
     93     132.6324      0.00000
     94     134.1271      0.00000
     95     135.4018      0.00000
     96     135.6409      0.00000
     97     136.6970      0.00000
     98     136.9867      0.00000
     99     137.5234      0.00000
    100     140.8316      0.00000
    101     141.7927      0.00000
    102     142.2075      0.00000
    103     142.4237      0.00000
    104     142.7313      0.00000
    105     143.6423      0.00000
    106     146.3382      0.00000
    107     147.5233      0.00000
    108     148.1758      0.00000
    109     148.5760      0.00000
    110     148.9877      0.00000
    111     149.1875      0.00000
    112     150.8099      0.00000
    113     151.8963      0.00000
    114     152.5922      0.00000
    115     153.7865      0.00000
    116     156.1485      0.00000
    117     156.4544      0.00000
    118     157.0329      0.00000
    119     158.1510      0.00000
    120     158.9450      0.00000
    121     159.2058      0.00000
    122     160.3824      0.00000
    123     160.6144      0.00000
    124     161.4442      0.00000
    125     162.2214      0.00000
    126     163.1525      0.00000
    127     163.5695      0.00000
    128     165.6791      0.00000

 k-point     5 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -10.1022      2.00000
      2     -10.1022      2.00000
      3       2.9551      2.00000
      4       2.9551      2.00000
      5       8.0201      2.00000
      6       8.0201      2.00000
      7       8.0201      2.00000
      8       8.0201      2.00000
      9      17.0899      0.00000
     10      17.0899      0.00000
     11      17.0899      0.00000
     12      17.0899      0.00000
     13      17.4056      0.00000
     14      17.4056      0.00000
     15      25.0851      0.00000
     16      25.0851      0.00000
     17      28.6913      0.00000
     18      28.6913      0.00000
     19      34.4398      0.00000
     20      34.4398      0.00000
     21      34.4398      0.00000
     22      34.4398      0.00000
     23      36.4533      0.00000
     24      36.4533      0.00000
     25      41.4800      0.00000
     26      41.4800      0.00000
     27      41.4800      0.00000
     28      41.4800      0.00000
     29      48.3790      0.00000
     30      48.3790      0.00000
     31      56.4184      0.00000
     32      56.4184      0.00000
     33      57.8336      0.00000
     34      57.8336      0.00000
     35      57.8336      0.00000
     36      57.8336      0.00000
     37      72.1429      0.00000
     38      72.1429      0.00000
     39      72.1429      0.00000
     40      72.1429      0.00000
     41      75.0066      0.00000
     42      75.0066      0.00000
     43      75.0066      0.00000
     44      75.0066      0.00000
     45      79.8795      0.00000
     46      79.8795      0.00000
     47      82.5478      0.00000
     48      82.5478      0.00000
     49      82.5478      0.00000
     50      82.5478      0.00000
     51      82.8207      0.00000
     52      82.8207      0.00000
     53      86.2791      0.00000
     54      86.2791      0.00000
     55      87.0353      0.00000
     56      87.0353      0.00000
     57      87.0353      0.00000
     58      87.0353      0.00000
     59      90.9880      0.00000
     60      90.9880      0.00000
     61      96.8962      0.00000
     62      96.8962      0.00000
     63     101.8032      0.00000
     64     101.8032      0.00000
     65     101.8032      0.00000
     66     101.8032      0.00000
     67     105.3647      0.00000
     68     105.3647      0.00000
     69     108.0524      0.00000
     70     108.0524      0.00000
     71     108.0524      0.00000
     72     108.0524      0.00000
     73     113.9615      0.00000
     74     113.9615      0.00000
     75     113.9615      0.00000
     76     113.9615      0.00000
     77     115.0722      0.00000
     78     115.0722      0.00000
     79     116.6414      0.00000
     80     116.6414      0.00000
     81     119.2149      0.00000
     82     119.2149      0.00000
     83     119.2149      0.00000
     84     119.2149      0.00000
     85     121.1032      0.00000
     86     121.1032      0.00000
     87     123.3179      0.00000
     88     123.3179      0.00000
     89     126.2134      0.00000
     90     126.2134      0.00000
     91     126.2134      0.00000
     92     126.2134      0.00000
     93     127.7101      0.00000
     94     127.7101      0.00000
     95     127.7101      0.00000
     96     127.7101      0.00000
     97     133.1779      0.00000
     98     133.1779      0.00000
     99     133.1779      0.00000
    100     133.1779      0.00000
    101     134.7740      0.00000
    102     134.7740      0.00000
    103     135.7620      0.00000
    104     135.7620      0.00000
    105     135.7620      0.00000
    106     135.7620      0.00000
    107     137.6716      0.00000
    108     137.6716      0.00000
    109     138.2453      0.00000
    110     138.2453      0.00000
    111     138.2453      0.00000
    112     138.2453      0.00000
    113     139.2482      0.00000
    114     139.2482      0.00000
    115     143.7643      0.00000
    116     143.7643      0.00000
    117     154.9362      0.00000
    118     154.9362      0.00000
    119     159.2454      0.00000
    120     159.2454      0.00000
    121     159.2454      0.00000
    122     159.2454      0.00000
    123     167.3293      0.00000
    124     167.3293      0.00000
    125     167.3293      0.00000
    126     167.3293      0.00000
    127     168.2691      0.00000
    128     168.2691      0.00000

 k-point     6 :       0.2500   -0.0000    0.5000
  band No.  band energies     occupation 
      1      -8.6008      2.00000
      2      -8.6008      2.00000
      3       2.5154      2.00000
      4       2.5154      2.00000
      5       4.2704      2.00000
      6       4.2704      2.00000
      7       6.0965      2.00000
      8       6.0965      2.00000
      9      15.8873      0.00000
     10      15.8873      0.00000
     11      19.2170      0.00000
     12      19.2170      0.00000
     13      20.3236      0.00000
     14      20.3236      0.00000
     15      24.3808      0.00000
     16      24.3808      0.00000
     17      29.0347      0.00000
     18      29.0347      0.00000
     19      33.1008      0.00000
     20      33.1008      0.00000
     21      33.7672      0.00000
     22      33.7672      0.00000
     23      39.7097      0.00000
     24      39.7097      0.00000
     25      46.8101      0.00000
     26      46.8101      0.00000
     27      46.9976      0.00000
     28      46.9976      0.00000
     29      50.5963      0.00000
     30      50.5963      0.00000
     31      54.4909      0.00000
     32      54.4909      0.00000
     33      54.6095      0.00000
     34      54.6095      0.00000
     35      60.0319      0.00000
     36      60.0319      0.00000
     37      65.7134      0.00000
     38      65.7134      0.00000
     39      67.0756      0.00000
     40      67.0756      0.00000
     41      73.9770      0.00000
     42      73.9770      0.00000
     43      74.5749      0.00000
     44      74.5749      0.00000
     45      76.1068      0.00000
     46      76.1068      0.00000
     47      77.6247      0.00000
     48      77.6247      0.00000
     49      80.5537      0.00000
     50      80.5537      0.00000
     51      84.4741      0.00000
     52      84.4741      0.00000
     53      85.5738      0.00000
     54      85.5738      0.00000
     55      87.0319      0.00000
     56      87.0319      0.00000
     57      90.9231      0.00000
     58      90.9231      0.00000
     59      92.4310      0.00000
     60      92.4310      0.00000
     61      97.5088      0.00000
     62      97.5088      0.00000
     63      99.9726      0.00000
     64      99.9726      0.00000
     65     102.3943      0.00000
     66     102.3943      0.00000
     67     103.2046      0.00000
     68     103.2046      0.00000
     69     104.4490      0.00000
     70     104.4490      0.00000
     71     107.3291      0.00000
     72     107.3291      0.00000
     73     110.7562      0.00000
     74     110.7562      0.00000
     75     112.3036      0.00000
     76     112.3036      0.00000
     77     112.8347      0.00000
     78     112.8347      0.00000
     79     115.3624      0.00000
     80     115.3624      0.00000
     81     115.9577      0.00000
     82     115.9577      0.00000
     83     120.4842      0.00000
     84     120.4842      0.00000
     85     121.1836      0.00000
     86     121.1836      0.00000
     87     123.5957      0.00000
     88     123.5957      0.00000
     89     125.1975      0.00000
     90     125.1975      0.00000
     91     127.8001      0.00000
     92     127.8001      0.00000
     93     130.2901      0.00000
     94     130.2901      0.00000
     95     132.8077      0.00000
     96     132.8077      0.00000
     97     134.1468      0.00000
     98     134.1468      0.00000
     99     135.6593      0.00000
    100     135.6593      0.00000
    101     137.6000      0.00000
    102     137.6000      0.00000
    103     139.5712      0.00000
    104     139.5712      0.00000
    105     143.1325      0.00000
    106     143.1325      0.00000
    107     144.3720      0.00000
    108     144.3720      0.00000
    109     148.9838      0.00000
    110     148.9838      0.00000
    111     150.3168      0.00000
    112     150.3168      0.00000
    113     150.6091      0.00000
    114     150.6091      0.00000
    115     152.6478      0.00000
    116     152.6478      0.00000
    117     157.1728      0.00000
    118     157.1728      0.00000
    119     159.5199      0.00000
    120     159.5199      0.00000
    121     162.1383      0.00000
    122     162.1383      0.00000
    123     162.3120      0.00000
    124     162.3120      0.00000
    125     163.3510      0.00000
    126     163.3510      0.00000
    127     165.1883      0.00000
    128     165.1883      0.00000

 k-point     7 :       0.5000   -0.0000    0.5000
  band No.  band energies     occupation 
      1      -5.0726      2.00000
      2      -5.0726      2.00000
      3      -3.0219      2.00000
      4      -3.0219      2.00000
      5       4.8032      2.00000
      6       4.8032      2.00000
      7       5.1619      2.00000
      8       5.1619      2.00000
      9      15.7080      0.00000
     10      15.7080      0.00000
     11      16.3462      0.00000
     12      16.3462      0.00000
     13      22.3603      0.00000
     14      22.3603      0.00000
     15      25.6886      0.00000
     16      25.6886      0.00000
     17      31.1320      0.00000
     18      31.1320      0.00000
     19      33.8845      0.00000
     20      33.8845      0.00000
     21      37.4850      0.00000
     22      37.4850      0.00000
     23      38.6925      0.00000
     24      38.6925      0.00000
     25      44.6871      0.00000
     26      44.6871      0.00000
     27      48.1152      0.00000
     28      48.1152      0.00000
     29      57.0145      0.00000
     30      57.0145      0.00000
     31      57.1396      0.00000
     32      57.1396      0.00000
     33      60.7279      0.00000
     34      60.7279      0.00000
     35      62.2779      0.00000
     36      62.2779      0.00000
     37      62.9586      0.00000
     38      62.9586      0.00000
     39      64.5089      0.00000
     40      64.5089      0.00000
     41      65.0417      0.00000
     42      65.0417      0.00000
     43      65.4227      0.00000
     44      65.4227      0.00000
     45      73.1630      0.00000
     46      73.1630      0.00000
     47      76.0217      0.00000
     48      76.0217      0.00000
     49      79.6517      0.00000
     50      79.6517      0.00000
     51      83.6615      0.00000
     52      83.6615      0.00000
     53      84.4068      0.00000
     54      84.4068      0.00000
     55      88.2193      0.00000
     56      88.2193      0.00000
     57      90.2905      0.00000
     58      90.2905      0.00000
     59      94.2106      0.00000
     60      94.2106      0.00000
     61      96.3940      0.00000
     62      96.3940      0.00000
     63      98.2448      0.00000
     64      98.2448      0.00000
     65      99.6815      0.00000
     66      99.6815      0.00000
     67      99.8676      0.00000
     68      99.8676      0.00000
     69     104.4612      0.00000
     70     104.4612      0.00000
     71     105.8536      0.00000
     72     105.8536      0.00000
     73     109.0958      0.00000
     74     109.0958      0.00000
     75     110.5255      0.00000
     76     110.5255      0.00000
     77     113.7538      0.00000
     78     113.7538      0.00000
     79     115.0209      0.00000
     80     115.0209      0.00000
     81     117.0337      0.00000
     82     117.0337      0.00000
     83     118.3689      0.00000
     84     118.3689      0.00000
     85     123.9739      0.00000
     86     123.9739      0.00000
     87     128.0585      0.00000
     88     128.0585      0.00000
     89     128.3198      0.00000
     90     128.3198      0.00000
     91     133.9095      0.00000
     92     133.9095      0.00000
     93     135.1170      0.00000
     94     135.1170      0.00000
     95     138.1299      0.00000
     96     138.1299      0.00000
     97     140.4087      0.00000
     98     140.4087      0.00000
     99     142.7336      0.00000
    100     142.7336      0.00000
    101     144.3691      0.00000
    102     144.3691      0.00000
    103     144.5818      0.00000
    104     144.5818      0.00000
    105     146.5888      0.00000
    106     146.5888      0.00000
    107     149.2301      0.00000
    108     149.2301      0.00000
    109     150.4752      0.00000
    110     150.4752      0.00000
    111     152.0202      0.00000
    112     152.0202      0.00000
    113     152.9239      0.00000
    114     152.9239      0.00000
    115     154.4006      0.00000
    116     154.4006      0.00000
    117     157.0974      0.00000
    118     157.0974      0.00000
    119     158.7330      0.00000
    120     158.7330      0.00000
    121     159.0396      0.00000
    122     159.0396      0.00000
    123     159.7404      0.00000
    124     159.7404      0.00000
    125     161.9119      0.00000
    126     161.9119      0.00000
    127     162.7650      0.00000
    128     162.7650      0.00000

 k-point     8 :       0.2500    0.2500    0.5000
  band No.  band energies     occupation 
      1      -5.7584      2.00000
      2      -5.7584      2.00000
      3      -0.7835      2.00000
      4      -0.7835      2.00000
      5       1.9211      2.00000
      6       1.9211      2.00000
      7       5.3410      2.00000
      8       5.3410      2.00000
      9      17.0704      0.00000
     10      17.0704      0.00000
     11      19.9272      0.00000
     12      19.9272      0.00000
     13      20.6159      0.00000
     14      20.6159      0.00000
     15      23.7617      0.00000
     16      23.7617      0.00000
     17      29.6134      0.00000
     18      29.6134      0.00000
     19      33.1415      0.00000
     20      33.1415      0.00000
     21      36.6834      0.00000
     22      36.6834      0.00000
     23      40.5200      0.00000
     24      40.5200      0.00000
     25      48.3256      0.00000
     26      48.3256      0.00000
     27      49.5002      0.00000
     28      49.5002      0.00000
     29      53.9370      0.00000
     30      53.9370      0.00000
     31      54.3952      0.00000
     32      54.3952      0.00000
     33      59.5135      0.00000
     34      59.5135      0.00000
     35      60.1725      0.00000
     36      60.1725      0.00000
     37      63.4751      0.00000
     38      63.4751      0.00000
     39      64.7248      0.00000
     40      64.7248      0.00000
     41      68.2989      0.00000
     42      68.2989      0.00000
     43      71.2737      0.00000
     44      71.2737      0.00000
     45      72.5566      0.00000
     46      72.5566      0.00000
     47      75.9098      0.00000
     48      75.9098      0.00000
     49      79.7159      0.00000
     50      79.7159      0.00000
     51      80.6870      0.00000
     52      80.6870      0.00000
     53      82.7370      0.00000
     54      82.7370      0.00000
     55      87.5828      0.00000
     56      87.5828      0.00000
     57      89.1335      0.00000
     58      89.1335      0.00000
     59      93.0861      0.00000
     60      93.0861      0.00000
     61      94.1227      0.00000
     62      94.1227      0.00000
     63      96.5097      0.00000
     64      96.5097      0.00000
     65     100.6476      0.00000
     66     100.6476      0.00000
     67     101.8886      0.00000
     68     101.8886      0.00000
     69     104.7753      0.00000
     70     104.7753      0.00000
     71     108.1734      0.00000
     72     108.1734      0.00000
     73     110.0499      0.00000
     74     110.0499      0.00000
     75     110.7607      0.00000
     76     110.7607      0.00000
     77     115.7906      0.00000
     78     115.7906      0.00000
     79     118.1756      0.00000
     80     118.1756      0.00000
     81     120.3336      0.00000
     82     120.3336      0.00000
     83     123.0359      0.00000
     84     123.0359      0.00000
     85     125.5555      0.00000
     86     125.5555      0.00000
     87     127.2229      0.00000
     88     127.2229      0.00000
     89     128.5113      0.00000
     90     128.5113      0.00000
     91     129.0915      0.00000
     92     129.0915      0.00000
     93     130.3063      0.00000
     94     130.3063      0.00000
     95     133.7110      0.00000
     96     133.7110      0.00000
     97     136.3035      0.00000
     98     136.3035      0.00000
     99     138.7336      0.00000
    100     138.7336      0.00000
    101     141.0105      0.00000
    102     141.0105      0.00000
    103     143.1239      0.00000
    104     143.1239      0.00000
    105     145.8204      0.00000
    106     145.8204      0.00000
    107     148.2612      0.00000
    108     148.2612      0.00000
    109     150.6472      0.00000
    110     150.6472      0.00000
    111     154.3848      0.00000
    112     154.3848      0.00000
    113     155.7768      0.00000
    114     155.7768      0.00000
    115     157.3179      0.00000
    116     157.3179      0.00000
    117     159.0596      0.00000
    118     159.0596      0.00000
    119     161.4913      0.00000
    120     161.4913      0.00000
    121     162.2365      0.00000
    122     162.2365      0.00000
    123     164.1399      0.00000
    124     164.1399      0.00000
    125     165.8419      0.00000
    126     165.8419      0.00000
    127     166.4916      0.00000
    128     166.4953      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
  9.440  12.536   0.000  -0.000  -0.000  -0.000   0.001   0.000
 12.536  16.646   0.000  -0.000  -0.000  -0.000   0.001   0.000
  0.000   0.000  -3.667   0.000  -0.000   7.183  -0.000   0.000
 -0.000  -0.000   0.000  -3.668  -0.000  -0.000   7.185   0.000
 -0.000  -0.000  -0.000  -0.000  -3.667   0.000   0.000   7.183
 -0.000  -0.000   7.183  -0.000   0.000 -16.165   0.000  -0.000
  0.001   0.001  -0.000   7.185   0.000   0.000 -16.170  -0.000
  0.000   0.000   0.000   0.000   7.183  -0.000  -0.000 -16.165
 total augmentation occupancy for first ion, spin component:           1
  7.372  -3.243   0.000  -0.049  -0.000  -0.000  -0.008  -0.000
 -3.243   1.508  -0.000   0.030  -0.000  -0.000   0.004   0.000
 -0.000   0.000   1.576  -0.000  -0.000   0.128   0.000  -0.000
 -0.049   0.030  -0.000   1.522  -0.000   0.000   0.126   0.000
  0.000   0.000   0.000   0.000   1.576   0.000   0.000   0.128
 -0.000   0.000   0.128  -0.000   0.000   0.012   0.000   0.000
 -0.008   0.004   0.000   0.126   0.000  -0.000   0.012   0.000
 -0.000   0.000  -0.000   0.000   0.128   0.000  -0.000   0.012


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


    CHARGE:  cpu time    0.0034: real time    0.0034
    FORLOC:  cpu time    0.0005: real time    0.0005
    FORNL :  cpu time    0.0273: real time    0.0273
    STRESS:  cpu time    0.0388: real time    0.0388
    FORCOR:  cpu time    0.0079: real time    0.0079
    FORHAR:  cpu time    0.0016: real time    0.0016
    MIXING:  cpu time    0.0003: real time    0.0003
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    57.33929    57.33929    57.33929
  Ewald    -230.28211  -230.28211  -231.98763    -0.00000    -0.00000    -0.00000
  Hartree    17.52810    17.52810    19.22731    -0.00000    -0.00000    -0.00000
  E(xc)     -60.79436   -60.79437   -60.74817    -0.00000     0.00000    -0.00000
  Local     -23.10848   -23.10848   -22.86629    -0.00000    -0.00000     0.00000
  n-local   -14.34678   -15.03041   -14.10697    -0.30046     0.00000     0.00000
  augment    -1.44168    -1.44167    -1.44949     0.00000    -0.00000    -0.00000
  Kinetic   251.74844   259.24946   254.58123    -1.85107     0.00000     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.05112     0.05112    -0.01073     0.00000     0.00000    -0.00000
  in kB       3.57276     3.57276    -0.74974     0.00000     0.00000    -0.00000
  external pressure =        2.13 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :       22.92
      direct lattice vectors                 reciprocal lattice vectors
     2.516219508 -0.000000000  0.000000000     0.397421607  0.229451472 -0.000000000
    -1.258109754  2.179110015  0.000000000     0.000000000  0.458902943 -0.000000000
     0.000000000  0.000000000  4.180519126    -0.000000000 -0.000000000  0.239204742

  length of vectors
     2.516219508  2.516219508  4.180519126     0.458902943  0.458902943  0.239204742


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.106E-06 -.815E-07 -.498E+01   -.842E-11 0.487E-11 0.521E+01   -.235E-16 -.486E-18 -.163E+00   -.635E-07 0.366E-07 -.170E-03
   -.106E-06 0.815E-07 0.498E+01   0.842E-11 -.487E-11 -.521E+01   -.755E-17 -.850E-17 0.163E+00   0.635E-07 -.366E-07 0.170E-03
   -.124E-06 0.512E-07 -.498E+01   0.841E-11 -.486E-11 0.521E+01   0.167E-16 0.194E-16 -.163E+00   0.635E-07 -.366E-07 -.170E-03
   0.124E-06 -.512E-07 0.498E+01   -.841E-11 0.487E-11 -.521E+01   -.659E-17 -.740E-18 0.163E+00   -.635E-07 0.366E-07 0.170E-03
 -----------------------------------------------------------------------------------------------
   -.264E-12 -.881E-11 0.717E-11   0.268E-14 0.330E-14 0.533E-14   -.209E-16 0.972E-17 -.555E-16   -.679E-14 0.226E-14 0.368E-14
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      1.45274      0.25922         0.000000      0.000000      0.068263
      1.25811      0.72637      3.92130        -0.000000     -0.000000     -0.068263
      1.25811      0.72637      2.34948        -0.000000      0.000000      0.068263
      0.00000      1.45274      1.83104        -0.000000     -0.000000     -0.068263
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -36.12017826 eV

  energy  without entropy=      -36.12017826  energy(sigma->0) =      -36.12017826
  enthalpy is  TOTEN    =       -36.12016395 eV   P V=        0.00001431

 d Force =-0.5458687E-04[-0.492E-03, 0.382E-03]  d Energy = 0.1800322E-02-0.185E-02
 d Force =-0.3744217E-01[-0.375E-01,-0.374E-01]  d Ewald  =-0.1661066E+01 0.162E+01


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


    POTLOK:  cpu time    0.0081: real time    0.0081


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




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


    WAVPRE:  cpu time    0.0018: real time    0.0018
    FEWALD:  cpu time    0.0000: real time    0.0000
    GENKIN:  cpu time    0.0007: real time    0.0007
    ORTHCH:  cpu time    0.0145: real time    0.0145
     LOOP+:  cpu time    1.5771: real time    1.5772


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


    POTLOK:  cpu time    0.0077: real time    0.0077
    SETDIJ:  cpu time    0.0010: real time    0.0010
     EDDAV:  cpu time    0.3346: real time    0.3346
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0034: real time    0.0034
    MIXING:  cpu time    0.0003: real time    0.0003
    --------------------------------------------
      LOOP:  cpu time    0.3470: real time    0.3470

 eigenvalue-minimisations  :  2248
 total energy-change (2. order) :-0.5941440E-05  (-0.2286938E-05)
 number of electron      16.0000000 magnetization 
 augmentation part        0.3798464 magnetization 

 Broyden mixing:
  rms(total) = 0.83956E-03    rms(broyden)= 0.83894E-03
  rms(prec ) = 0.14819E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.36120787
  Ewald energy   TEWEN  =      -692.64224523
  -Hartree energ DENC   =       -54.28861387
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        56.31953266
  PAW double counting   =      1513.66833983    -1516.34582706
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        11.21184746
  atomic energy  EATOM  =       588.59557325
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -36.12018510 eV

  energy without entropy =      -36.12018510  energy(sigma->0) =      -36.12018510


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




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


    POTLOK:  cpu time    0.0075: real time    0.0075
    SETDIJ:  cpu time    0.0009: real time    0.0009
     EDDAV:  cpu time    0.3423: real time    0.3423
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.3509: real time    0.3509

 eigenvalue-minimisations  :  2304
 total energy-change (2. order) : 0.8289682E-06  (-0.6448072E-07)
 number of electron      16.0000000 magnetization 
 augmentation part        0.3798464 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.36120787
  Ewald energy   TEWEN  =      -692.64224523
  -Hartree energ DENC   =       -54.28042814
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        56.31884781
  PAW double counting   =      1514.10659963    -1516.78424624
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        11.20450679
  atomic energy  EATOM  =       588.59557325
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -36.12018427 eV

  energy without entropy =      -36.12018427  energy(sigma->0) =      -36.12018427


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -45.4903       2 -45.4903       3 -45.4903       4 -45.4903
 
 
 
 E-fermi :  10.4268     XC(G=0): -13.1865     alpha+bet :-17.4959

 Fermi energy:        10.4267659198

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.7682      2.00000
      2      -6.2395      2.00000
      3      -3.6493      2.00000
      4       6.8060      2.00000
      5       6.8060      2.00000
      6       9.5201      2.00000
      7       9.8428      2.00000
      8       9.8428      2.00000
      9      14.8587      0.00000
     10      14.8587      0.00000
     11      15.1576      0.00000
     12      17.8378      0.00000
     13      19.3428      0.00000
     14      19.3428      0.00000
     15      23.7343      0.00000
     16      27.3881      0.00000
     17      27.5382      0.00000
     18      30.0481      0.00000
     19      30.0481      0.00000
     20      30.2565      0.00000
     21      31.9341      0.00000
     22      35.0829      0.00000
     23      35.0829      0.00000
     24      36.4944      0.00000
     25      44.2918      0.00000
     26      44.2918      0.00000
     27      46.7871      0.00000
     28      49.5667      0.00000
     29      49.5667      0.00000
     30      51.7091      0.00000
     31      51.7091      0.00000
     32      52.9280      0.00000
     33      54.7273      0.00000
     34      54.7273      0.00000
     35      60.1363      0.00000
     36      64.2083      0.00000
     37      65.3344      0.00000
     38      65.3344      0.00000
     39      65.3520      0.00000
     40      68.5656      0.00000
     41      68.5656      0.00000
     42      73.0312      0.00000
     43      76.7805      0.00000
     44      77.2806      0.00000
     45      77.2806      0.00000
     46      82.5533      0.00000
     47      82.5533      0.00000
     48      83.7352      0.00000
     49      83.7352      0.00000
     50      84.4295      0.00000
     51      89.5187      0.00000
     52      89.5187      0.00000
     53      89.7013      0.00000
     54      92.3843      0.00000
     55      92.4264      0.00000
     56      92.4264      0.00000
     57      92.6766      0.00000
     58      92.6766      0.00000
     59      92.8328      0.00000
     60      95.4314      0.00000
     61      95.4314      0.00000
     62      96.5742      0.00000
     63      97.7335      0.00000
     64      97.9407      0.00000
     65      99.9500      0.00000
     66      99.9500      0.00000
     67     100.7581      0.00000
     68     100.7581      0.00000
     69     102.2879      0.00000
     70     106.8161      0.00000
     71     106.8161      0.00000
     72     109.4488      0.00000
     73     109.4488      0.00000
     74     111.7605      0.00000
     75     112.6902      0.00000
     76     112.6902      0.00000
     77     115.4527      0.00000
     78     116.1566      0.00000
     79     116.1566      0.00000
     80     116.4094      0.00000
     81     118.6055      0.00000
     82     118.6055      0.00000
     83     119.4007      0.00000
     84     119.5789      0.00000
     85     119.7469      0.00000
     86     119.7469      0.00000
     87     120.3142      0.00000
     88     120.5433      0.00000
     89     120.5537      0.00000
     90     120.5537      0.00000
     91     120.7245      0.00000
     92     121.1328      0.00000
     93     121.6741      0.00000
     94     125.1189      0.00000
     95     125.1189      0.00000
     96     126.6516      0.00000
     97     126.6516      0.00000
     98     130.7428      0.00000
     99     134.2319      0.00000
    100     135.6931      0.00000
    101     136.5097      0.00000
    102     139.1775      0.00000
    103     139.1775      0.00000
    104     140.0205      0.00000
    105     140.0205      0.00000
    106     146.9494      0.00000
    107     146.9494      0.00000
    108     147.9782      0.00000
    109     147.9782      0.00000
    110     149.4055      0.00000
    111     149.4055      0.00000
    112     149.4126      0.00000
    113     149.4126      0.00000
    114     150.9721      0.00000
    115     150.9723      0.00000
    116     151.4035      0.00000
    117     152.7898      0.00000
    118     157.2885      0.00000
    119     157.8376      0.00000
    120     157.8376      0.00000
    121     158.0276      0.00000
    122     158.0276      0.00000
    123     159.0443      0.00000
    124     159.0443      0.00000
    125     159.7852      0.00000
    126     159.7852      0.00000
    127     161.7369      0.00000
    128     161.7369      0.00000

 k-point     2 :       0.2500   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.2396      2.00000
      2      -4.8597      2.00000
      3      -2.3088      2.00000
      4       1.6069      2.00000
      5       4.7877      2.00000
      6       5.3567      2.00000
      7       7.4583      2.00000
      8       7.9965      2.00000
      9      14.7924      0.00000
     10      16.7422      0.00000
     11      17.3418      0.00000
     12      19.9588      0.00000
     13      20.0128      0.00000
     14      23.0216      0.00000
     15      24.5440      0.00000
     16      25.1737      0.00000
     17      26.0967      0.00000
     18      27.9157      0.00000
     19      29.8395      0.00000
     20      30.5795      0.00000
     21      36.5520      0.00000
     22      36.8258      0.00000
     23      41.7244      0.00000
     24      42.0616      0.00000
     25      43.7483      0.00000
     26      45.4984      0.00000
     27      46.4769      0.00000
     28      47.8741      0.00000
     29      50.9082      0.00000
     30      51.0992      0.00000
     31      52.5412      0.00000
     32      53.9476      0.00000
     33      58.3088      0.00000
     34      58.6055      0.00000
     35      59.4718      0.00000
     36      61.9489      0.00000
     37      62.1489      0.00000
     38      63.9682      0.00000
     39      64.4566      0.00000
     40      69.2831      0.00000
     41      71.1205      0.00000
     42      71.4923      0.00000
     43      72.0996      0.00000
     44      72.8128      0.00000
     45      72.8277      0.00000
     46      77.7391      0.00000
     47      77.9878      0.00000
     48      80.6512      0.00000
     49      82.8004      0.00000
     50      83.5495      0.00000
     51      84.1859      0.00000
     52      84.7427      0.00000
     53      86.7109      0.00000
     54      88.3337      0.00000
     55      88.5134      0.00000
     56      90.7853      0.00000
     57      91.0330      0.00000
     58      91.6096      0.00000
     59      94.9445      0.00000
     60      95.1468      0.00000
     61      96.3300      0.00000
     62      97.4198      0.00000
     63      97.8605      0.00000
     64      98.7543      0.00000
     65     100.3253      0.00000
     66     100.4497      0.00000
     67     100.8562      0.00000
     68     102.8082      0.00000
     69     103.8298      0.00000
     70     104.9069      0.00000
     71     106.3851      0.00000
     72     107.7695      0.00000
     73     108.9071      0.00000
     74     109.0372      0.00000
     75     110.2285      0.00000
     76     110.9270      0.00000
     77     112.5356      0.00000
     78     113.4551      0.00000
     79     113.6418      0.00000
     80     116.9883      0.00000
     81     117.0309      0.00000
     82     117.8879      0.00000
     83     119.1140      0.00000
     84     119.6704      0.00000
     85     120.4062      0.00000
     86     120.9637      0.00000
     87     121.2374      0.00000
     88     123.1557      0.00000
     89     124.6323      0.00000
     90     126.1508      0.00000
     91     126.5759      0.00000
     92     129.7979      0.00000
     93     130.5886      0.00000
     94     130.7442      0.00000
     95     132.9609      0.00000
     96     133.3178      0.00000
     97     136.0203      0.00000
     98     136.9876      0.00000
     99     137.4291      0.00000
    100     138.4670      0.00000
    101     138.7377      0.00000
    102     139.4222      0.00000
    103     139.7562      0.00000
    104     142.9355      0.00000
    105     143.4700      0.00000
    106     144.4347      0.00000
    107     145.0540      0.00000
    108     145.1816      0.00000
    109     147.0227      0.00000
    110     148.3975      0.00000
    111     148.7962      0.00000
    112     150.0829      0.00000
    113     150.2239      0.00000
    114     152.7882      0.00000
    115     154.5713      0.00000
    116     154.7696      0.00000
    117     157.2848      0.00000
    118     157.6304      0.00000
    119     158.2629      0.00000
    120     158.7127      0.00000
    121     159.5641      0.00000
    122     161.7330      0.00000
    123     162.3208      0.00000
    124     164.3889      0.00000
    125     164.6128      0.00000
    126     164.6558      0.00000
    127     164.8868      0.00000
    128     166.3831      0.00000

 k-point     3 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.5667      2.00000
      2      -4.7340      2.00000
      3      -1.4271      2.00000
      4      -0.0732      2.00000
      5       0.7457      2.00000
      6       3.4603      2.00000
      7       4.0549      2.00000
      8       6.7392      2.00000
      9      14.3130      0.00000
     10      18.0554      0.00000
     11      18.1945      0.00000
     12      18.2337      0.00000
     13      20.6626      0.00000
     14      22.5452      0.00000
     15      26.3459      0.00000
     16      28.3859      0.00000
     17      28.6419      0.00000
     18      29.6343      0.00000
     19      30.8932      0.00000
     20      32.7897      0.00000
     21      35.3524      0.00000
     22      35.9587      0.00000
     23      40.6818      0.00000
     24      45.5698      0.00000
     25      45.8487      0.00000
     26      46.4002      0.00000
     27      47.5603      0.00000
     28      49.2330      0.00000
     29      52.1894      0.00000
     30      53.6790      0.00000
     31      55.9875      0.00000
     32      56.3060      0.00000
     33      57.3326      0.00000
     34      58.4354      0.00000
     35      58.8723      0.00000
     36      61.2381      0.00000
     37      63.0798      0.00000
     38      65.0151      0.00000
     39      66.5232      0.00000
     40      66.8265      0.00000
     41      67.9445      0.00000
     42      68.2535      0.00000
     43      71.6781      0.00000
     44      73.0207      0.00000
     45      73.2558      0.00000
     46      73.4435      0.00000
     47      76.4335      0.00000
     48      78.4036      0.00000
     49      79.6495      0.00000
     50      79.7603      0.00000
     51      81.4936      0.00000
     52      81.7771      0.00000
     53      82.3772      0.00000
     54      82.8418      0.00000
     55      84.6674      0.00000
     56      87.1260      0.00000
     57      87.3849      0.00000
     58      89.8531      0.00000
     59      91.2197      0.00000
     60      91.3702      0.00000
     61      91.9521      0.00000
     62      93.8179      0.00000
     63      95.3507      0.00000
     64      95.7625      0.00000
     65      98.3579      0.00000
     66      99.6767      0.00000
     67      99.8519      0.00000
     68     101.7924      0.00000
     69     104.4427      0.00000
     70     105.7773      0.00000
     71     109.4441      0.00000
     72     110.0493      0.00000
     73     110.1802      0.00000
     74     112.8451      0.00000
     75     113.5433      0.00000
     76     113.9430      0.00000
     77     115.3167      0.00000
     78     117.4995      0.00000
     79     117.6358      0.00000
     80     117.8708      0.00000
     81     118.2124      0.00000
     82     119.2419      0.00000
     83     121.8796      0.00000
     84     122.9747      0.00000
     85     124.7631      0.00000
     86     125.3088      0.00000
     87     126.5092      0.00000
     88     126.6281      0.00000
     89     128.2204      0.00000
     90     129.8792      0.00000
     91     131.2474      0.00000
     92     131.4066      0.00000
     93     133.3057      0.00000
     94     135.1276      0.00000
     95     135.1380      0.00000
     96     135.4794      0.00000
     97     135.9880      0.00000
     98     136.5807      0.00000
     99     137.5517      0.00000
    100     138.5276      0.00000
    101     139.9757      0.00000
    102     141.5944      0.00000
    103     142.4014      0.00000
    104     145.0156      0.00000
    105     145.4177      0.00000
    106     146.0510      0.00000
    107     147.0576      0.00000
    108     148.4848      0.00000
    109     149.2240      0.00000
    110     149.5326      0.00000
    111     149.6364      0.00000
    112     152.6315      0.00000
    113     152.9376      0.00000
    114     154.5721      0.00000
    115     154.8221      0.00000
    116     157.0390      0.00000
    117     157.5618      0.00000
    118     159.3720      0.00000
    119     159.7465      0.00000
    120     160.7292      0.00000
    121     161.5800      0.00000
    122     162.1143      0.00000
    123     162.3594      0.00000
    124     163.8244      0.00000
    125     165.3179      0.00000
    126     166.4543      0.00000
    127     166.5836      0.00000
    128     166.7049      0.00000

 k-point     4 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.3228      2.00000
      2      -2.5029      2.00000
      3      -2.2121      2.00000
      4       0.3845      2.00000
      5       0.8091      2.00000
      6       2.2293      2.00000
      7       4.3345      2.00000
      8       4.8167      2.00000
      9      14.4443      0.00000
     10      19.4827      0.00000
     11      19.6353      0.00000
     12      20.5561      0.00000
     13      23.0031      0.00000
     14      23.7780      0.00000
     15      24.0031      0.00000
     16      25.1210      0.00000
     17      27.0840      0.00000
     18      28.2030      0.00000
     19      29.1693      0.00000
     20      33.1487      0.00000
     21      33.7883      0.00000
     22      39.8308      0.00000
     23      40.6116      0.00000
     24      41.6390      0.00000
     25      45.1067      0.00000
     26      49.4848      0.00000
     27      49.6455      0.00000
     28      50.4193      0.00000
     29      51.6962      0.00000
     30      54.2112      0.00000
     31      56.6672      0.00000
     32      57.0844      0.00000
     33      57.3020      0.00000
     34      58.7843      0.00000
     35      59.3413      0.00000
     36      62.0912      0.00000
     37      63.8840      0.00000
     38      65.1480      0.00000
     39      65.7589      0.00000
     40      66.3146      0.00000
     41      67.4622      0.00000
     42      68.5271      0.00000
     43      70.8622      0.00000
     44      72.1190      0.00000
     45      72.4440      0.00000
     46      73.6920      0.00000
     47      74.7178      0.00000
     48      76.8939      0.00000
     49      77.7616      0.00000
     50      79.5133      0.00000
     51      80.0993      0.00000
     52      80.4643      0.00000
     53      83.0456      0.00000
     54      83.4032      0.00000
     55      85.0126      0.00000
     56      85.8387      0.00000
     57      86.7532      0.00000
     58      89.1302      0.00000
     59      92.2941      0.00000
     60      92.5840      0.00000
     61      93.6058      0.00000
     62      94.4061      0.00000
     63      95.5612      0.00000
     64      99.3783      0.00000
     65     100.1625      0.00000
     66     101.5839      0.00000
     67     101.7659      0.00000
     68     102.8477      0.00000
     69     104.6689      0.00000
     70     104.7522      0.00000
     71     106.9526      0.00000
     72     107.3319      0.00000
     73     109.9268      0.00000
     74     110.7926      0.00000
     75     110.9834      0.00000
     76     111.6867      0.00000
     77     115.6812      0.00000
     78     116.7452      0.00000
     79     118.8685      0.00000
     80     119.2874      0.00000
     81     120.4469      0.00000
     82     120.4484      0.00000
     83     122.7393      0.00000
     84     122.9766      0.00000
     85     124.8701      0.00000
     86     125.2798      0.00000
     87     126.3907      0.00000
     88     127.2058      0.00000
     89     129.3003      0.00000
     90     130.8443      0.00000
     91     131.9068      0.00000
     92     132.3296      0.00000
     93     132.6705      0.00000
     94     134.1600      0.00000
     95     135.4406      0.00000
     96     135.6734      0.00000
     97     136.7306      0.00000
     98     137.0217      0.00000
     99     137.5581      0.00000
    100     140.8713      0.00000
    101     141.8221      0.00000
    102     142.2460      0.00000
    103     142.4644      0.00000
    104     142.7617      0.00000
    105     143.6831      0.00000
    106     146.3760      0.00000
    107     147.5652      0.00000
    108     148.2175      0.00000
    109     148.6165      0.00000
    110     149.0246      0.00000
    111     149.2261      0.00000
    112     150.8471      0.00000
    113     151.9374      0.00000
    114     152.6361      0.00000
    115     153.8313      0.00000
    116     156.1844      0.00000
    117     156.4969      0.00000
    118     157.0720      0.00000
    119     158.1957      0.00000
    120     158.9875      0.00000
    121     159.2514      0.00000
    122     160.4319      0.00000
    123     160.6481      0.00000
    124     161.4906      0.00000
    125     162.2697      0.00000
    126     163.2003      0.00000
    127     163.6086      0.00000
    128     165.7303      0.00000

 k-point     5 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -10.1010      2.00000
      2     -10.1010      2.00000
      3       2.9576      2.00000
      4       2.9576      2.00000
      5       8.0269      2.00000
      6       8.0269      2.00000
      7       8.0269      2.00000
      8       8.0269      2.00000
      9      17.0976      0.00000
     10      17.0976      0.00000
     11      17.0976      0.00000
     12      17.0976      0.00000
     13      17.4169      0.00000
     14      17.4169      0.00000
     15      25.0995      0.00000
     16      25.0995      0.00000
     17      28.7009      0.00000
     18      28.7009      0.00000
     19      34.4486      0.00000
     20      34.4486      0.00000
     21      34.4486      0.00000
     22      34.4486      0.00000
     23      36.4641      0.00000
     24      36.4641      0.00000
     25      41.4907      0.00000
     26      41.4907      0.00000
     27      41.4907      0.00000
     28      41.4907      0.00000
     29      48.3924      0.00000
     30      48.3924      0.00000
     31      56.4315      0.00000
     32      56.4315      0.00000
     33      57.8529      0.00000
     34      57.8529      0.00000
     35      57.8529      0.00000
     36      57.8529      0.00000
     37      72.1610      0.00000
     38      72.1610      0.00000
     39      72.1610      0.00000
     40      72.1610      0.00000
     41      75.0283      0.00000
     42      75.0283      0.00000
     43      75.0283      0.00000
     44      75.0283      0.00000
     45      79.8958      0.00000
     46      79.8958      0.00000
     47      82.5737      0.00000
     48      82.5737      0.00000
     49      82.5737      0.00000
     50      82.5737      0.00000
     51      82.8467      0.00000
     52      82.8467      0.00000
     53      86.3055      0.00000
     54      86.3055      0.00000
     55      87.0592      0.00000
     56      87.0592      0.00000
     57      87.0592      0.00000
     58      87.0592      0.00000
     59      91.0155      0.00000
     60      91.0155      0.00000
     61      96.9232      0.00000
     62      96.9232      0.00000
     63     101.8323      0.00000
     64     101.8323      0.00000
     65     101.8323      0.00000
     66     101.8323      0.00000
     67     105.3935      0.00000
     68     105.3935      0.00000
     69     108.0876      0.00000
     70     108.0876      0.00000
     71     108.0876      0.00000
     72     108.0876      0.00000
     73     113.9953      0.00000
     74     113.9953      0.00000
     75     113.9953      0.00000
     76     113.9953      0.00000
     77     115.1030      0.00000
     78     115.1030      0.00000
     79     116.6737      0.00000
     80     116.6737      0.00000
     81     119.2428      0.00000
     82     119.2428      0.00000
     83     119.2428      0.00000
     84     119.2428      0.00000
     85     121.1424      0.00000
     86     121.1424      0.00000
     87     123.3460      0.00000
     88     123.3460      0.00000
     89     126.2471      0.00000
     90     126.2471      0.00000
     91     126.2472      0.00000
     92     126.2472      0.00000
     93     127.7360      0.00000
     94     127.7360      0.00000
     95     127.7360      0.00000
     96     127.7360      0.00000
     97     133.2145      0.00000
     98     133.2145      0.00000
     99     133.2145      0.00000
    100     133.2145      0.00000
    101     134.8105      0.00000
    102     134.8105      0.00000
    103     135.7996      0.00000
    104     135.7996      0.00000
    105     135.7996      0.00000
    106     135.7996      0.00000
    107     137.7128      0.00000
    108     137.7128      0.00000
    109     138.2818      0.00000
    110     138.2818      0.00000
    111     138.2818      0.00000
    112     138.2818      0.00000
    113     139.2827      0.00000
    114     139.2827      0.00000
    115     143.8041      0.00000
    116     143.8041      0.00000
    117     154.9660      0.00000
    118     154.9660      0.00000
    119     159.2897      0.00000
    120     159.2897      0.00000
    121     159.2897      0.00000
    122     159.2897      0.00000
    123     167.3733      0.00000
    124     167.3733      0.00000
    125     167.3733      0.00000
    126     167.3733      0.00000
    127     168.3124      0.00000
    128     168.3124      0.00000

 k-point     6 :       0.2500   -0.0000    0.5000
  band No.  band energies     occupation 
      1      -8.5991      2.00000
      2      -8.5991      2.00000
      3       2.5201      2.00000
      4       2.5201      2.00000
      5       4.2737      2.00000
      6       4.2737      2.00000
      7       6.1024      2.00000
      8       6.1024      2.00000
      9      15.8954      0.00000
     10      15.8954      0.00000
     11      19.2270      0.00000
     12      19.2270      0.00000
     13      20.3319      0.00000
     14      20.3319      0.00000
     15      24.3931      0.00000
     16      24.3931      0.00000
     17      29.0450      0.00000
     18      29.0450      0.00000
     19      33.1108      0.00000
     20      33.1108      0.00000
     21      33.7772      0.00000
     22      33.7772      0.00000
     23      39.7218      0.00000
     24      39.7218      0.00000
     25      46.8232      0.00000
     26      46.8232      0.00000
     27      47.0111      0.00000
     28      47.0111      0.00000
     29      50.6108      0.00000
     30      50.6108      0.00000
     31      54.5085      0.00000
     32      54.5085      0.00000
     33      54.6245      0.00000
     34      54.6245      0.00000
     35      60.0493      0.00000
     36      60.0493      0.00000
     37      65.7305      0.00000
     38      65.7305      0.00000
     39      67.0916      0.00000
     40      67.0916      0.00000
     41      73.9996      0.00000
     42      73.9996      0.00000
     43      74.5974      0.00000
     44      74.5974      0.00000
     45      76.1285      0.00000
     46      76.1285      0.00000
     47      77.6464      0.00000
     48      77.6464      0.00000
     49      80.5772      0.00000
     50      80.5772      0.00000
     51      84.4954      0.00000
     52      84.4954      0.00000
     53      85.5986      0.00000
     54      85.5986      0.00000
     55      87.0571      0.00000
     56      87.0571      0.00000
     57      90.9499      0.00000
     58      90.9499      0.00000
     59      92.4560      0.00000
     60      92.4560      0.00000
     61      97.5359      0.00000
     62      97.5359      0.00000
     63     100.0002      0.00000
     64     100.0002      0.00000
     65     102.4221      0.00000
     66     102.4221      0.00000
     67     103.2365      0.00000
     68     103.2365      0.00000
     69     104.4804      0.00000
     70     104.4804      0.00000
     71     107.3623      0.00000
     72     107.3623      0.00000
     73     110.7866      0.00000
     74     110.7866      0.00000
     75     112.3315      0.00000
     76     112.3315      0.00000
     77     112.8642      0.00000
     78     112.8642      0.00000
     79     115.3914      0.00000
     80     115.3914      0.00000
     81     115.9844      0.00000
     82     115.9844      0.00000
     83     120.5184      0.00000
     84     120.5184      0.00000
     85     121.2133      0.00000
     86     121.2133      0.00000
     87     123.6314      0.00000
     88     123.6314      0.00000
     89     125.2271      0.00000
     90     125.2271      0.00000
     91     127.8356      0.00000
     92     127.8356      0.00000
     93     130.3270      0.00000
     94     130.3270      0.00000
     95     132.8472      0.00000
     96     132.8472      0.00000
     97     134.1785      0.00000
     98     134.1785      0.00000
     99     135.6962      0.00000
    100     135.6962      0.00000
    101     137.6360      0.00000
    102     137.6360      0.00000
    103     139.6077      0.00000
    104     139.6077      0.00000
    105     143.1699      0.00000
    106     143.1699      0.00000
    107     144.4090      0.00000
    108     144.4090      0.00000
    109     149.0243      0.00000
    110     149.0243      0.00000
    111     150.3587      0.00000
    112     150.3587      0.00000
    113     150.6516      0.00000
    114     150.6516      0.00000
    115     152.6877      0.00000
    116     152.6877      0.00000
    117     157.2122      0.00000
    118     157.2122      0.00000
    119     159.5600      0.00000
    120     159.5600      0.00000
    121     162.1809      0.00000
    122     162.1809      0.00000
    123     162.3547      0.00000
    124     162.3547      0.00000
    125     163.3940      0.00000
    126     163.3940      0.00000
    127     165.2351      0.00000
    128     165.2351      0.00000

 k-point     7 :       0.5000   -0.0000    0.5000
  band No.  band energies     occupation 
      1      -5.0692      2.00000
      2      -5.0692      2.00000
      3      -3.0191      2.00000
      4      -3.0191      2.00000
      5       4.8086      2.00000
      6       4.8086      2.00000
      7       5.1650      2.00000
      8       5.1650      2.00000
      9      15.7164      0.00000
     10      15.7164      0.00000
     11      16.3539      0.00000
     12      16.3539      0.00000
     13      22.3678      0.00000
     14      22.3678      0.00000
     15      25.6997      0.00000
     16      25.6997      0.00000
     17      31.1456      0.00000
     18      31.1456      0.00000
     19      33.8952      0.00000
     20      33.8952      0.00000
     21      37.4997      0.00000
     22      37.4997      0.00000
     23      38.7049      0.00000
     24      38.7049      0.00000
     25      44.7014      0.00000
     26      44.7014      0.00000
     27      48.1251      0.00000
     28      48.1251      0.00000
     29      57.0288      0.00000
     30      57.0288      0.00000
     31      57.1575      0.00000
     32      57.1575      0.00000
     33      60.7472      0.00000
     34      60.7472      0.00000
     35      62.2985      0.00000
     36      62.2985      0.00000
     37      62.9753      0.00000
     38      62.9753      0.00000
     39      64.5254      0.00000
     40      64.5254      0.00000
     41      65.0598      0.00000
     42      65.0598      0.00000
     43      65.4406      0.00000
     44      65.4406      0.00000
     45      73.1831      0.00000
     46      73.1831      0.00000
     47      76.0467      0.00000
     48      76.0467      0.00000
     49      79.6730      0.00000
     50      79.6730      0.00000
     51      83.6870      0.00000
     52      83.6870      0.00000
     53      84.4278      0.00000
     54      84.4278      0.00000
     55      88.2438      0.00000
     56      88.2438      0.00000
     57      90.3183      0.00000
     58      90.3183      0.00000
     59      94.2378      0.00000
     60      94.2378      0.00000
     61      96.4188      0.00000
     62      96.4188      0.00000
     63      98.2680      0.00000
     64      98.2680      0.00000
     65      99.7087      0.00000
     66      99.7087      0.00000
     67      99.8910      0.00000
     68      99.8910      0.00000
     69     104.4916      0.00000
     70     104.4916      0.00000
     71     105.8805      0.00000
     72     105.8805      0.00000
     73     109.1249      0.00000
     74     109.1249      0.00000
     75     110.5562      0.00000
     76     110.5562      0.00000
     77     113.7834      0.00000
     78     113.7834      0.00000
     79     115.0496      0.00000
     80     115.0496      0.00000
     81     117.0581      0.00000
     82     117.0581      0.00000
     83     118.4017      0.00000
     84     118.4017      0.00000
     85     124.0122      0.00000
     86     124.0122      0.00000
     87     128.0963      0.00000
     88     128.0963      0.00000
     89     128.3578      0.00000
     90     128.3578      0.00000
     91     133.9414      0.00000
     92     133.9414      0.00000
     93     135.1599      0.00000
     94     135.1599      0.00000
     95     138.1700      0.00000
     96     138.1700      0.00000
     97     140.4449      0.00000
     98     140.4449      0.00000
     99     142.7713      0.00000
    100     142.7713      0.00000
    101     144.4073      0.00000
    102     144.4073      0.00000
    103     144.6201      0.00000
    104     144.6201      0.00000
    105     146.6287      0.00000
    106     146.6287      0.00000
    107     149.2665      0.00000
    108     149.2665      0.00000
    109     150.5139      0.00000
    110     150.5139      0.00000
    111     152.0623      0.00000
    112     152.0623      0.00000
    113     152.9673      0.00000
    114     152.9673      0.00000
    115     154.4444      0.00000
    116     154.4444      0.00000
    117     157.1399      0.00000
    118     157.1399      0.00000
    119     158.7779      0.00000
    120     158.7779      0.00000
    121     159.0861      0.00000
    122     159.0861      0.00000
    123     159.7876      0.00000
    124     159.7876      0.00000
    125     161.9476      0.00000
    126     161.9476      0.00000
    127     162.8033      0.00000
    128     162.8033      0.00000

 k-point     8 :       0.2500    0.2500    0.5000
  band No.  band energies     occupation 
      1      -5.7556      2.00000
      2      -5.7556      2.00000
      3      -0.7791      2.00000
      4      -0.7791      2.00000
      5       1.9248      2.00000
      6       1.9248      2.00000
      7       5.3442      2.00000
      8       5.3442      2.00000
      9      17.0791      0.00000
     10      17.0791      0.00000
     11      19.9344      0.00000
     12      19.9344      0.00000
     13      20.6256      0.00000
     14      20.6256      0.00000
     15      23.7730      0.00000
     16      23.7730      0.00000
     17      29.6244      0.00000
     18      29.6244      0.00000
     19      33.1527      0.00000
     20      33.1527      0.00000
     21      36.6972      0.00000
     22      36.6972      0.00000
     23      40.5318      0.00000
     24      40.5318      0.00000
     25      48.3388      0.00000
     26      48.3388      0.00000
     27      49.5141      0.00000
     28      49.5141      0.00000
     29      53.9530      0.00000
     30      53.9530      0.00000
     31      54.4123      0.00000
     32      54.4123      0.00000
     33      59.5317      0.00000
     34      59.5317      0.00000
     35      60.1863      0.00000
     36      60.1863      0.00000
     37      63.4935      0.00000
     38      63.4935      0.00000
     39      64.7445      0.00000
     40      64.7445      0.00000
     41      68.3197      0.00000
     42      68.3197      0.00000
     43      71.2958      0.00000
     44      71.2958      0.00000
     45      72.5771      0.00000
     46      72.5771      0.00000
     47      75.9307      0.00000
     48      75.9307      0.00000
     49      79.7361      0.00000
     50      79.7361      0.00000
     51      80.7107      0.00000
     52      80.7107      0.00000
     53      82.7607      0.00000
     54      82.7607      0.00000
     55      87.6047      0.00000
     56      87.6047      0.00000
     57      89.1576      0.00000
     58      89.1576      0.00000
     59      93.1118      0.00000
     60      93.1118      0.00000
     61      94.1459      0.00000
     62      94.1459      0.00000
     63      96.5367      0.00000
     64      96.5367      0.00000
     65     100.6741      0.00000
     66     100.6741      0.00000
     67     101.9142      0.00000
     68     101.9142      0.00000
     69     104.8044      0.00000
     70     104.8044      0.00000
     71     108.2048      0.00000
     72     108.2048      0.00000
     73     110.0756      0.00000
     74     110.0756      0.00000
     75     110.7913      0.00000
     76     110.7913      0.00000
     77     115.8202      0.00000
     78     115.8202      0.00000
     79     118.2078      0.00000
     80     118.2078      0.00000
     81     120.3684      0.00000
     82     120.3684      0.00000
     83     123.0659      0.00000
     84     123.0659      0.00000
     85     125.5914      0.00000
     86     125.5914      0.00000
     87     127.2598      0.00000
     88     127.2598      0.00000
     89     128.5466      0.00000
     90     128.5466      0.00000
     91     129.1249      0.00000
     92     129.1249      0.00000
     93     130.3420      0.00000
     94     130.3420      0.00000
     95     133.7507      0.00000
     96     133.7507      0.00000
     97     136.3409      0.00000
     98     136.3409      0.00000
     99     138.7735      0.00000
    100     138.7735      0.00000
    101     141.0482      0.00000
    102     141.0482      0.00000
    103     143.1604      0.00000
    104     143.1604      0.00000
    105     145.8595      0.00000
    106     145.8595      0.00000
    107     148.2980      0.00000
    108     148.2980      0.00000
    109     150.6875      0.00000
    110     150.6875      0.00000
    111     154.4246      0.00000
    112     154.4246      0.00000
    113     155.8215      0.00000
    114     155.8215      0.00000
    115     157.3615      0.00000
    116     157.3615      0.00000
    117     159.0997      0.00000
    118     159.0997      0.00000
    119     161.5342      0.00000
    120     161.5342      0.00000
    121     162.2803      0.00000
    122     162.2803      0.00000
    123     164.1865      0.00000
    124     164.1865      0.00000
    125     165.8886      0.00000
    126     165.8886      0.00000
    127     166.5340      0.00000
    128     166.5359      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
  9.440  12.536  -0.000  -0.000   0.000   0.000   0.001  -0.000
 12.536  16.645  -0.000  -0.000   0.000   0.000   0.001  -0.000
 -0.000  -0.000  -3.667  -0.000  -0.000   7.182   0.000   0.000
 -0.000  -0.000  -0.000  -3.668   0.000   0.000   7.184  -0.000
  0.000   0.000  -0.000   0.000  -3.667   0.000  -0.000   7.182
  0.000   0.000   7.182   0.000   0.000 -16.164  -0.000  -0.000
  0.001   0.001   0.000   7.184  -0.000  -0.000 -16.169   0.000
 -0.000  -0.000   0.000  -0.000   7.182  -0.000   0.000 -16.164
 total augmentation occupancy for first ion, spin component:           1
  7.379  -3.248   0.000  -0.049  -0.000  -0.000  -0.008   0.000
 -3.248   1.511   0.000   0.030   0.000   0.000   0.004   0.000
  0.000  -0.000   1.576  -0.000   0.000   0.129   0.000  -0.000
 -0.049   0.030  -0.000   1.523   0.000  -0.000   0.126   0.000
 -0.000   0.000   0.000  -0.000   1.576  -0.000   0.000   0.129
  0.000   0.000   0.129   0.000  -0.000   0.012  -0.000  -0.000
 -0.008   0.004   0.000   0.126   0.000  -0.000   0.012   0.000
  0.000  -0.000   0.000   0.000   0.129   0.000   0.000   0.012


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


    CHARGE:  cpu time    0.0034: real time    0.0034
    FORLOC:  cpu time    0.0006: real time    0.0006
    FORNL :  cpu time    0.0273: real time    0.0273
    STRESS:  cpu time    0.0388: real time    0.0388
    FORCOR:  cpu time    0.0078: real time    0.0078
    FORHAR:  cpu time    0.0015: real time    0.0015
    MIXING:  cpu time    0.0003: real time    0.0003
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    57.36121    57.36121    57.36121
  Ewald    -230.33799  -230.33799  -231.96607    -0.00000     0.00000     0.00000
  Hartree    17.52130    17.52130    19.22583    -0.00000    -0.00000    -0.00000
  E(xc)     -60.80130   -60.80130   -60.75440     0.00000     0.00000    -0.00000
  Local     -23.07302   -23.07302   -22.89571    -0.00000    -0.00000     0.00000
  n-local   -14.35524   -15.03792   -14.11206    -0.30246    -0.00000    -0.00000
  augment    -1.44262    -1.44261    -1.45045     0.00000     0.00000     0.00000
  Kinetic   251.79043   259.29001   254.59497    -1.84478    -0.00000    -0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.07122     0.07122     0.00332     0.00000     0.00000    -0.00000
  in kB       4.97977     4.97977     0.23198     0.00000     0.00000    -0.00000
  external pressure =        3.40 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :       22.91
      direct lattice vectors                 reciprocal lattice vectors
     2.515840629 -0.000000000  0.000000000     0.397481457  0.229486026 -0.000000000
    -1.257920315  2.178781897  0.000000000     0.000000000  0.458972053 -0.000000000
     0.000000000  0.000000000  4.180180322    -0.000000000 -0.000000000  0.239224130

  length of vectors
     2.515840629  2.515840629  4.180180322     0.458972053  0.458972053  0.239224130


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.105E-06 -.806E-07 -.498E+01   -.839E-11 0.483E-11 0.521E+01   -.379E-16 -.111E-16 -.166E+00   0.468E-07 -.270E-07 0.385E-03
   -.105E-06 0.806E-07 0.498E+01   0.839E-11 -.483E-11 -.521E+01   0.222E-16 -.227E-17 0.166E+00   -.468E-07 0.270E-07 -.385E-03
   -.122E-06 0.506E-07 -.498E+01   0.839E-11 -.483E-11 0.521E+01   0.366E-16 0.226E-16 -.166E+00   -.468E-07 0.270E-07 0.385E-03
   0.122E-06 -.506E-07 0.498E+01   -.839E-11 0.484E-11 -.521E+01   -.108E-16 -.257E-16 0.166E+00   0.468E-07 -.270E-07 -.385E-03
 -----------------------------------------------------------------------------------------------
   0.197E-12 -.847E-11 0.739E-11   -.407E-14 0.259E-14 -.355E-14   0.102E-16 -.164E-16 -.555E-16   -.471E-13 -.283E-13 -.105E-13
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      1.45252      0.25929        -0.000000      0.000000      0.061672
      1.25792      0.72626      3.92089         0.000000      0.000000     -0.061672
      1.25792      0.72626      2.34938         0.000000     -0.000000      0.061672
      0.00000      1.45252      1.83080        -0.000000      0.000000     -0.061672
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -36.12018427 eV

  energy  without entropy=      -36.12018427  energy(sigma->0) =      -36.12018427
  enthalpy is  TOTEN    =       -36.12016997 eV   P V=        0.00001430

 d Force = 0.2543017E-04[ 0.241E-04, 0.267E-04]  d Energy = 0.6019690E-05 0.194E-04
 d Force = 0.2038426E-02[ 0.204E-02, 0.204E-02]  d Ewald  = 0.9020240E-01-0.882E-01


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


    POTLOK:  cpu time    0.0081: real time    0.0081


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




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


    WAVPRE:  cpu time    0.0018: real time    0.0018
    FEWALD:  cpu time    0.0000: real time    0.0000
    GENKIN:  cpu time    0.0007: real time    0.0007
    ORTHCH:  cpu time    0.0151: real time    0.0151
     LOOP+:  cpu time    0.8063: real time    0.8063


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


    POTLOK:  cpu time    0.0077: real time    0.0077
    SETDIJ:  cpu time    0.0009: real time    0.0009
     EDDAV:  cpu time    0.3422: real time    0.3422
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0034: real time    0.0034
    MIXING:  cpu time    0.0003: real time    0.0003
    --------------------------------------------
      LOOP:  cpu time    0.3547: real time    0.3547

 eigenvalue-minimisations  :  2272
 total energy-change (2. order) : 0.1151398E-05  (-0.1239120E-06)
 number of electron      16.0000000 magnetization 
 augmentation part        0.3798863 magnetization 

 Broyden mixing:
  rms(total) = 0.18296E-03    rms(broyden)= 0.18281E-03
  rms(prec ) = 0.35366E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.36633908
  Ewald energy   TEWEN  =      -692.66335737
  -Hartree energ DENC   =       -54.27254355
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        56.31967100
  PAW double counting   =      1514.61684354    -1517.29473356
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        11.21202366
  atomic energy  EATOM  =       588.59557325
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -36.12018395 eV

  energy without entropy =      -36.12018395  energy(sigma->0) =      -36.12018395


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




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


    POTLOK:  cpu time    0.0075: real time    0.0075
    SETDIJ:  cpu time    0.0009: real time    0.0009
     EDDAV:  cpu time    0.2538: real time    0.2538
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.2623: real time    0.2623

 eigenvalue-minimisations  :  1424
 total energy-change (2. order) : 0.1457011E-07  (-0.2744496E-08)
 number of electron      16.0000000 magnetization 
 augmentation part        0.3798863 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.36633908
  Ewald energy   TEWEN  =      -692.66335737
  -Hartree energ DENC   =       -54.27057817
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        56.31950895
  PAW double counting   =      1514.70045145    -1517.37841537
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        11.21029425
  atomic energy  EATOM  =       588.59557325
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -36.12018394 eV

  energy without entropy =      -36.12018394  energy(sigma->0) =      -36.12018394


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -45.4899       2 -45.4899       3 -45.4899       4 -45.4899
 
 
 
 E-fermi :  10.4278     XC(G=0): -13.1871     alpha+bet :-17.4975

 Fermi energy:        10.4278337246

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.7684      2.00000
      2      -6.2393      2.00000
      3      -3.6496      2.00000
      4       6.8069      2.00000
      5       6.8069      2.00000
      6       9.5200      2.00000
      7       9.8440      2.00000
      8       9.8440      2.00000
      9      14.8598      0.00000
     10      14.8598      0.00000
     11      15.1590      0.00000
     12      17.8403      0.00000
     13      19.3444      0.00000
     14      19.3444      0.00000
     15      23.7372      0.00000
     16      27.3905      0.00000
     17      27.5405      0.00000
     18      30.0498      0.00000
     19      30.0498      0.00000
     20      30.2581      0.00000
     21      31.9365      0.00000
     22      35.0849      0.00000
     23      35.0849      0.00000
     24      36.4975      0.00000
     25      44.2939      0.00000
     26      44.2939      0.00000
     27      46.7896      0.00000
     28      49.5695      0.00000
     29      49.5695      0.00000
     30      51.7130      0.00000
     31      51.7130      0.00000
     32      52.9310      0.00000
     33      54.7299      0.00000
     34      54.7299      0.00000
     35      60.1395      0.00000
     36      64.2116      0.00000
     37      65.3387      0.00000
     38      65.3387      0.00000
     39      65.3550      0.00000
     40      68.5716      0.00000
     41      68.5716      0.00000
     42      73.0341      0.00000
     43      76.7861      0.00000
     44      77.2858      0.00000
     45      77.2858      0.00000
     46      82.5587      0.00000
     47      82.5587      0.00000
     48      83.7417      0.00000
     49      83.7417      0.00000
     50      84.4354      0.00000
     51      89.5250      0.00000
     52      89.5250      0.00000
     53      89.7075      0.00000
     54      92.3916      0.00000
     55      92.4302      0.00000
     56      92.4302      0.00000
     57      92.6812      0.00000
     58      92.6812      0.00000
     59      92.8402      0.00000
     60      95.4374      0.00000
     61      95.4374      0.00000
     62      96.5813      0.00000
     63      97.7399      0.00000
     64      97.9449      0.00000
     65      99.9545      0.00000
     66      99.9545      0.00000
     67     100.7633      0.00000
     68     100.7633      0.00000
     69     102.2934      0.00000
     70     106.8242      0.00000
     71     106.8242      0.00000
     72     109.4566      0.00000
     73     109.4566      0.00000
     74     111.7658      0.00000
     75     112.6975      0.00000
     76     112.6975      0.00000
     77     115.4610      0.00000
     78     116.1645      0.00000
     79     116.1645      0.00000
     80     116.4175      0.00000
     81     118.6128      0.00000
     82     118.6128      0.00000
     83     119.4078      0.00000
     84     119.5870      0.00000
     85     119.7556      0.00000
     86     119.7556      0.00000
     87     120.3226      0.00000
     88     120.5495      0.00000
     89     120.5619      0.00000
     90     120.5619      0.00000
     91     120.7319      0.00000
     92     121.1392      0.00000
     93     121.6799      0.00000
     94     125.1271      0.00000
     95     125.1271      0.00000
     96     126.6600      0.00000
     97     126.6600      0.00000
     98     130.7510      0.00000
     99     134.2393      0.00000
    100     135.7026      0.00000
    101     136.5184      0.00000
    102     139.1858      0.00000
    103     139.1858      0.00000
    104     140.0296      0.00000
    105     140.0296      0.00000
    106     146.9585      0.00000
    107     146.9585      0.00000
    108     147.9857      0.00000
    109     147.9857      0.00000
    110     149.4128      0.00000
    111     149.4128      0.00000
    112     149.4221      0.00000
    113     149.4221      0.00000
    114     150.9815      0.00000
    115     150.9817      0.00000
    116     151.4130      0.00000
    117     152.7992      0.00000
    118     157.2959      0.00000
    119     157.8451      0.00000
    120     157.8451      0.00000
    121     158.0353      0.00000
    122     158.0353      0.00000
    123     159.0529      0.00000
    124     159.0530      0.00000
    125     159.7940      0.00000
    126     159.7940      0.00000
    127     161.7454      0.00000
    128     161.7454      0.00000

 k-point     2 :       0.2500   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.2397      2.00000
      2      -4.8594      2.00000
      3      -2.3090      2.00000
      4       1.6074      2.00000
      5       4.7884      2.00000
      6       5.3576      2.00000
      7       7.4584      2.00000
      8       7.9975      2.00000
      9      14.7938      0.00000
     10      16.7438      0.00000
     11      17.3427      0.00000
     12      19.9608      0.00000
     13      20.0143      0.00000
     14      23.0234      0.00000
     15      24.5461      0.00000
     16      25.1760      0.00000
     17      26.0992      0.00000
     18      27.9170      0.00000
     19      29.8417      0.00000
     20      30.5819      0.00000
     21      36.5539      0.00000
     22      36.8285      0.00000
     23      41.7268      0.00000
     24      42.0647      0.00000
     25      43.7506      0.00000
     26      45.5012      0.00000
     27      46.4798      0.00000
     28      47.8767      0.00000
     29      50.9116      0.00000
     30      51.1021      0.00000
     31      52.5453      0.00000
     32      53.9516      0.00000
     33      58.3122      0.00000
     34      58.6092      0.00000
     35      59.4757      0.00000
     36      61.9531      0.00000
     37      62.1514      0.00000
     38      63.9721      0.00000
     39      64.4601      0.00000
     40      69.2876      0.00000
     41      71.1247      0.00000
     42      71.4963      0.00000
     43      72.1038      0.00000
     44      72.8176      0.00000
     45      72.8327      0.00000
     46      77.7439      0.00000
     47      77.9938      0.00000
     48      80.6570      0.00000
     49      82.8062      0.00000
     50      83.5553      0.00000
     51      84.1913      0.00000
     52      84.7479      0.00000
     53      86.7172      0.00000
     54      88.3376      0.00000
     55      88.5174      0.00000
     56      90.7919      0.00000
     57      91.0377      0.00000
     58      91.6145      0.00000
     59      94.9509      0.00000
     60      95.1530      0.00000
     61      96.3360      0.00000
     62      97.4266      0.00000
     63      97.8658      0.00000
     64      98.7607      0.00000
     65     100.3325      0.00000
     66     100.4563      0.00000
     67     100.8626      0.00000
     68     102.8146      0.00000
     69     103.8360      0.00000
     70     104.9142      0.00000
     71     106.3904      0.00000
     72     107.7765      0.00000
     73     108.9138      0.00000
     74     109.0446      0.00000
     75     110.2363      0.00000
     76     110.9338      0.00000
     77     112.5429      0.00000
     78     113.4626      0.00000
     79     113.6475      0.00000
     80     116.9946      0.00000
     81     117.0386      0.00000
     82     117.8951      0.00000
     83     119.1218      0.00000
     84     119.6763      0.00000
     85     120.4136      0.00000
     86     120.9695      0.00000
     87     121.2454      0.00000
     88     123.1624      0.00000
     89     124.6402      0.00000
     90     126.1597      0.00000
     91     126.5829      0.00000
     92     129.8058      0.00000
     93     130.5974      0.00000
     94     130.7535      0.00000
     95     132.9695      0.00000
     96     133.3265      0.00000
     97     136.0296      0.00000
     98     136.9950      0.00000
     99     137.4383      0.00000
    100     138.4748      0.00000
    101     138.7462      0.00000
    102     139.4308      0.00000
    103     139.7646      0.00000
    104     142.9447      0.00000
    105     143.4792      0.00000
    106     144.4441      0.00000
    107     145.0632      0.00000
    108     145.1898      0.00000
    109     147.0314      0.00000
    110     148.4057      0.00000
    111     148.8031      0.00000
    112     150.0935      0.00000
    113     150.2305      0.00000
    114     152.7957      0.00000
    115     154.5806      0.00000
    116     154.7789      0.00000
    117     157.2951      0.00000
    118     157.6393      0.00000
    119     158.2720      0.00000
    120     158.7223      0.00000
    121     159.5729      0.00000
    122     161.7425      0.00000
    123     162.3304      0.00000
    124     164.3987      0.00000
    125     164.6227      0.00000
    126     164.6654      0.00000
    127     164.8978      0.00000
    128     166.3933      0.00000

 k-point     3 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.5665      2.00000
      2      -4.7339      2.00000
      3      -1.4266      2.00000
      4      -0.0727      2.00000
      5       0.7456      2.00000
      6       3.4609      2.00000
      7       4.0549      2.00000
      8       6.7402      2.00000
      9      14.3147      0.00000
     10      18.0559      0.00000
     11      18.1962      0.00000
     12      18.2344      0.00000
     13      20.6649      0.00000
     14      22.5472      0.00000
     15      26.3477      0.00000
     16      28.3872      0.00000
     17      28.6442      0.00000
     18      29.6369      0.00000
     19      30.8952      0.00000
     20      32.7918      0.00000
     21      35.3557      0.00000
     22      35.9614      0.00000
     23      40.6847      0.00000
     24      45.5722      0.00000
     25      45.8519      0.00000
     26      46.4028      0.00000
     27      47.5637      0.00000
     28      49.2363      0.00000
     29      52.1931      0.00000
     30      53.6822      0.00000
     31      55.9909      0.00000
     32      56.3084      0.00000
     33      57.3365      0.00000
     34      58.4400      0.00000
     35      58.8766      0.00000
     36      61.2408      0.00000
     37      63.0841      0.00000
     38      65.0195      0.00000
     39      66.5282      0.00000
     40      66.8313      0.00000
     41      67.9481      0.00000
     42      68.2581      0.00000
     43      71.6821      0.00000
     44      73.0244      0.00000
     45      73.2606      0.00000
     46      73.4484      0.00000
     47      76.4383      0.00000
     48      78.4083      0.00000
     49      79.6542      0.00000
     50      79.7649      0.00000
     51      81.4984      0.00000
     52      81.7827      0.00000
     53      82.3829      0.00000
     54      82.8454      0.00000
     55      84.6726      0.00000
     56      87.1317      0.00000
     57      87.3902      0.00000
     58      89.8577      0.00000
     59      91.2254      0.00000
     60      91.3756      0.00000
     61      91.9576      0.00000
     62      93.8235      0.00000
     63      95.3573      0.00000
     64      95.7688      0.00000
     65      98.3646      0.00000
     66      99.6835      0.00000
     67      99.8589      0.00000
     68     101.7989      0.00000
     69     104.4492      0.00000
     70     105.7842      0.00000
     71     109.4496      0.00000
     72     110.0549      0.00000
     73     110.1871      0.00000
     74     112.8511      0.00000
     75     113.5498      0.00000
     76     113.9500      0.00000
     77     115.3238      0.00000
     78     117.5068      0.00000
     79     117.6418      0.00000
     80     117.8771      0.00000
     81     118.2212      0.00000
     82     119.2507      0.00000
     83     121.8859      0.00000
     84     122.9816      0.00000
     85     124.7709      0.00000
     86     125.3161      0.00000
     87     126.5174      0.00000
     88     126.6350      0.00000
     89     128.2277      0.00000
     90     129.8879      0.00000
     91     131.2551      0.00000
     92     131.4137      0.00000
     93     133.3134      0.00000
     94     135.1372      0.00000
     95     135.1454      0.00000
     96     135.4888      0.00000
     97     135.9952      0.00000
     98     136.5909      0.00000
     99     137.5616      0.00000
    100     138.5357      0.00000
    101     139.9842      0.00000
    102     141.6025      0.00000
    103     142.4109      0.00000
    104     145.0222      0.00000
    105     145.4253      0.00000
    106     146.0610      0.00000
    107     147.0642      0.00000
    108     148.4913      0.00000
    109     149.2343      0.00000
    110     149.5421      0.00000
    111     149.6473      0.00000
    112     152.6423      0.00000
    113     152.9480      0.00000
    114     154.5831      0.00000
    115     154.8333      0.00000
    116     157.0478      0.00000
    117     157.5728      0.00000
    118     159.3813      0.00000
    119     159.7564      0.00000
    120     160.7390      0.00000
    121     161.5900      0.00000
    122     162.1252      0.00000
    123     162.3688      0.00000
    124     163.8341      0.00000
    125     165.3290      0.00000
    126     166.4656      0.00000
    127     166.5939      0.00000
    128     166.7161      0.00000

 k-point     4 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.3226      2.00000
      2      -2.5025      2.00000
      3      -2.2116      2.00000
      4       0.3849      2.00000
      5       0.8091      2.00000
      6       2.2300      2.00000
      7       4.3352      2.00000
      8       4.8168      2.00000
      9      14.4448      0.00000
     10      19.4847      0.00000
     11      19.6368      0.00000
     12      20.5582      0.00000
     13      23.0053      0.00000
     14      23.7803      0.00000
     15      24.0052      0.00000
     16      25.1221      0.00000
     17      27.0856      0.00000
     18      28.2042      0.00000
     19      29.1718      0.00000
     20      33.1512      0.00000
     21      33.7908      0.00000
     22      39.8337      0.00000
     23      40.6135      0.00000
     24      41.6421      0.00000
     25      45.1100      0.00000
     26      49.4883      0.00000
     27      49.6492      0.00000
     28      50.4221      0.00000
     29      51.6990      0.00000
     30      54.2150      0.00000
     31      56.6710      0.00000
     32      57.0886      0.00000
     33      57.3052      0.00000
     34      58.7879      0.00000
     35      59.3449      0.00000
     36      62.0955      0.00000
     37      63.8883      0.00000
     38      65.1516      0.00000
     39      65.7621      0.00000
     40      66.3188      0.00000
     41      67.4662      0.00000
     42      68.5319      0.00000
     43      70.8671      0.00000
     44      72.1235      0.00000
     45      72.4490      0.00000
     46      73.6966      0.00000
     47      74.7230      0.00000
     48      76.8987      0.00000
     49      77.7668      0.00000
     50      79.5172      0.00000
     51      80.1046      0.00000
     52      80.4688      0.00000
     53      83.0503      0.00000
     54      83.4078      0.00000
     55      85.0177      0.00000
     56      85.8437      0.00000
     57      86.7587      0.00000
     58      89.1355      0.00000
     59      92.2999      0.00000
     60      92.5900      0.00000
     61      93.6109      0.00000
     62      94.4117      0.00000
     63      95.5662      0.00000
     64      99.3846      0.00000
     65     100.1686      0.00000
     66     101.5898      0.00000
     67     101.7724      0.00000
     68     102.8547      0.00000
     69     104.6758      0.00000
     70     104.7586      0.00000
     71     106.9594      0.00000
     72     107.3389      0.00000
     73     109.9335      0.00000
     74     110.7995      0.00000
     75     110.9893      0.00000
     76     111.6941      0.00000
     77     115.6894      0.00000
     78     116.7510      0.00000
     79     118.8759      0.00000
     80     119.2934      0.00000
     81     120.4541      0.00000
     82     120.4554      0.00000
     83     122.7478      0.00000
     84     122.9849      0.00000
     85     124.8787      0.00000
     86     125.2886      0.00000
     87     126.3975      0.00000
     88     127.2129      0.00000
     89     129.3080      0.00000
     90     130.8528      0.00000
     91     131.9153      0.00000
     92     132.3384      0.00000
     93     132.6791      0.00000
     94     134.1674      0.00000
     95     135.4494      0.00000
     96     135.6807      0.00000
     97     136.7383      0.00000
     98     137.0297      0.00000
     99     137.5659      0.00000
    100     140.8804      0.00000
    101     141.8288      0.00000
    102     142.2548      0.00000
    103     142.4737      0.00000
    104     142.7687      0.00000
    105     143.6924      0.00000
    106     146.3846      0.00000
    107     147.5748      0.00000
    108     148.2270      0.00000
    109     148.6258      0.00000
    110     149.0331      0.00000
    111     149.2349      0.00000
    112     150.8557      0.00000
    113     151.9468      0.00000
    114     152.6462      0.00000
    115     153.8415      0.00000
    116     156.1925      0.00000
    117     156.5067      0.00000
    118     157.0810      0.00000
    119     158.2058      0.00000
    120     158.9973      0.00000
    121     159.2620      0.00000
    122     160.4433      0.00000
    123     160.6557      0.00000
    124     161.5011      0.00000
    125     162.2808      0.00000
    126     163.2112      0.00000
    127     163.6175      0.00000
    128     165.7420      0.00000

 k-point     5 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -10.1012      2.00000
      2     -10.1012      2.00000
      3       2.9575      2.00000
      4       2.9575      2.00000
      5       8.0279      2.00000
      6       8.0279      2.00000
      7       8.0279      2.00000
      8       8.0279      2.00000
      9      17.0990      0.00000
     10      17.0990      0.00000
     11      17.0990      0.00000
     12      17.0990      0.00000
     13      17.4189      0.00000
     14      17.4189      0.00000
     15      25.1021      0.00000
     16      25.1021      0.00000
     17      28.7030      0.00000
     18      28.7030      0.00000
     19      34.4505      0.00000
     20      34.4505      0.00000
     21      34.4505      0.00000
     22      34.4505      0.00000
     23      36.4664      0.00000
     24      36.4664      0.00000
     25      41.4931      0.00000
     26      41.4931      0.00000
     27      41.4931      0.00000
     28      41.4931      0.00000
     29      48.3955      0.00000
     30      48.3955      0.00000
     31      56.4342      0.00000
     32      56.4342      0.00000
     33      57.8570      0.00000
     34      57.8570      0.00000
     35      57.8570      0.00000
     36      57.8570      0.00000
     37      72.1649      0.00000
     38      72.1649      0.00000
     39      72.1649      0.00000
     40      72.1649      0.00000
     41      75.0331      0.00000
     42      75.0331      0.00000
     43      75.0331      0.00000
     44      75.0331      0.00000
     45      79.8995      0.00000
     46      79.8995      0.00000
     47      82.5795      0.00000
     48      82.5795      0.00000
     49      82.5795      0.00000
     50      82.5795      0.00000
     51      82.8523      0.00000
     52      82.8523      0.00000
     53      86.3115      0.00000
     54      86.3115      0.00000
     55      87.0646      0.00000
     56      87.0646      0.00000
     57      87.0646      0.00000
     58      87.0646      0.00000
     59      91.0215      0.00000
     60      91.0215      0.00000
     61      96.9292      0.00000
     62      96.9292      0.00000
     63     101.8389      0.00000
     64     101.8389      0.00000
     65     101.8389      0.00000
     66     101.8389      0.00000
     67     105.4002      0.00000
     68     105.4002      0.00000
     69     108.0957      0.00000
     70     108.0957      0.00000
     71     108.0957      0.00000
     72     108.0957      0.00000
     73     114.0030      0.00000
     74     114.0030      0.00000
     75     114.0030      0.00000
     76     114.0030      0.00000
     77     115.1098      0.00000
     78     115.1098      0.00000
     79     116.6810      0.00000
     80     116.6810      0.00000
     81     119.2490      0.00000
     82     119.2490      0.00000
     83     119.2490      0.00000
     84     119.2490      0.00000
     85     121.1511      0.00000
     86     121.1511      0.00000
     87     123.3525      0.00000
     88     123.3525      0.00000
     89     126.2548      0.00000
     90     126.2548      0.00000
     91     126.2548      0.00000
     92     126.2548      0.00000
     93     127.7420      0.00000
     94     127.7420      0.00000
     95     127.7420      0.00000
     96     127.7420      0.00000
     97     133.2228      0.00000
     98     133.2228      0.00000
     99     133.2228      0.00000
    100     133.2228      0.00000
    101     134.8189      0.00000
    102     134.8189      0.00000
    103     135.8083      0.00000
    104     135.8083      0.00000
    105     135.8083      0.00000
    106     135.8083      0.00000
    107     137.7223      0.00000
    108     137.7223      0.00000
    109     138.2903      0.00000
    110     138.2903      0.00000
    111     138.2903      0.00000
    112     138.2903      0.00000
    113     139.2907      0.00000
    114     139.2907      0.00000
    115     143.8130      0.00000
    116     143.8130      0.00000
    117     154.9726      0.00000
    118     154.9726      0.00000
    119     159.2999      0.00000
    120     159.2999      0.00000
    121     159.2999      0.00000
    122     159.2999      0.00000
    123     167.3835      0.00000
    124     167.3835      0.00000
    125     167.3835      0.00000
    126     167.3835      0.00000
    127     168.3224      0.00000
    128     168.3224      0.00000

 k-point     6 :       0.2500   -0.0000    0.5000
  band No.  band energies     occupation 
      1      -8.5992      2.00000
      2      -8.5992      2.00000
      3       2.5206      2.00000
      4       2.5206      2.00000
      5       4.2739      2.00000
      6       4.2739      2.00000
      7       6.1033      2.00000
      8       6.1033      2.00000
      9      15.8969      0.00000
     10      15.8969      0.00000
     11      19.2288      0.00000
     12      19.2288      0.00000
     13      20.3333      0.00000
     14      20.3333      0.00000
     15      24.3954      0.00000
     16      24.3954      0.00000
     17      29.0471      0.00000
     18      29.0471      0.00000
     19      33.1127      0.00000
     20      33.1127      0.00000
     21      33.7794      0.00000
     22      33.7794      0.00000
     23      39.7245      0.00000
     24      39.7245      0.00000
     25      46.8260      0.00000
     26      46.8260      0.00000
     27      47.0141      0.00000
     28      47.0141      0.00000
     29      50.6138      0.00000
     30      50.6138      0.00000
     31      54.5124      0.00000
     32      54.5124      0.00000
     33      54.6277      0.00000
     34      54.6277      0.00000
     35      60.0532      0.00000
     36      60.0532      0.00000
     37      65.7343      0.00000
     38      65.7343      0.00000
     39      67.0951      0.00000
     40      67.0951      0.00000
     41      74.0046      0.00000
     42      74.0046      0.00000
     43      74.6023      0.00000
     44      74.6023      0.00000
     45      76.1333      0.00000
     46      76.1333      0.00000
     47      77.6511      0.00000
     48      77.6511      0.00000
     49      80.5824      0.00000
     50      80.5824      0.00000
     51      84.5002      0.00000
     52      84.5002      0.00000
     53      85.6040      0.00000
     54      85.6040      0.00000
     55      87.0627      0.00000
     56      87.0627      0.00000
     57      90.9560      0.00000
     58      90.9560      0.00000
     59      92.4617      0.00000
     60      92.4617      0.00000
     61      97.5420      0.00000
     62      97.5420      0.00000
     63     100.0063      0.00000
     64     100.0063      0.00000
     65     102.4285      0.00000
     66     102.4285      0.00000
     67     103.2438      0.00000
     68     103.2438      0.00000
     69     104.4875      0.00000
     70     104.4875      0.00000
     71     107.3698      0.00000
     72     107.3698      0.00000
     73     110.7935      0.00000
     74     110.7935      0.00000
     75     112.3378      0.00000
     76     112.3378      0.00000
     77     112.8707      0.00000
     78     112.8707      0.00000
     79     115.3980      0.00000
     80     115.3980      0.00000
     81     115.9904      0.00000
     82     115.9904      0.00000
     83     120.5262      0.00000
     84     120.5262      0.00000
     85     121.2201      0.00000
     86     121.2201      0.00000
     87     123.6396      0.00000
     88     123.6396      0.00000
     89     125.2337      0.00000
     90     125.2337      0.00000
     91     127.8436      0.00000
     92     127.8436      0.00000
     93     130.3355      0.00000
     94     130.3355      0.00000
     95     132.8562      0.00000
     96     132.8562      0.00000
     97     134.1857      0.00000
     98     134.1857      0.00000
     99     135.7046      0.00000
    100     135.7046      0.00000
    101     137.6443      0.00000
    102     137.6443      0.00000
    103     139.6161      0.00000
    104     139.6161      0.00000
    105     143.1785      0.00000
    106     143.1785      0.00000
    107     144.4176      0.00000
    108     144.4176      0.00000
    109     149.0336      0.00000
    110     149.0336      0.00000
    111     150.3684      0.00000
    112     150.3684      0.00000
    113     150.6615      0.00000
    114     150.6615      0.00000
    115     152.6968      0.00000
    116     152.6968      0.00000
    117     157.2211      0.00000
    118     157.2211      0.00000
    119     159.5691      0.00000
    120     159.5691      0.00000
    121     162.1907      0.00000
    122     162.1907      0.00000
    123     162.3643      0.00000
    124     162.3643      0.00000
    125     163.4039      0.00000
    126     163.4039      0.00000
    127     165.2458      0.00000
    128     165.2458      0.00000

 k-point     7 :       0.5000   -0.0000    0.5000
  band No.  band energies     occupation 
      1      -5.0690      2.00000
      2      -5.0690      2.00000
      3      -3.0189      2.00000
      4      -3.0189      2.00000
      5       4.8094      2.00000
      6       4.8094      2.00000
      7       5.1651      2.00000
      8       5.1651      2.00000
      9      15.7180      0.00000
     10      15.7180      0.00000
     11      16.3553      0.00000
     12      16.3553      0.00000
     13      22.3690      0.00000
     14      22.3690      0.00000
     15      25.7016      0.00000
     16      25.7016      0.00000
     17      31.1483      0.00000
     18      31.1483      0.00000
     19      33.8972      0.00000
     20      33.8972      0.00000
     21      37.5029      0.00000
     22      37.5029      0.00000
     23      38.7076      0.00000
     24      38.7076      0.00000
     25      44.7046      0.00000
     26      44.7046      0.00000
     27      48.1271      0.00000
     28      48.1271      0.00000
     29      57.0318      0.00000
     30      57.0318      0.00000
     31      57.1615      0.00000
     32      57.1615      0.00000
     33      60.7517      0.00000
     34      60.7517      0.00000
     35      62.3031      0.00000
     36      62.3031      0.00000
     37      62.9789      0.00000
     38      62.9789      0.00000
     39      64.5291      0.00000
     40      64.5291      0.00000
     41      65.0638      0.00000
     42      65.0638      0.00000
     43      65.4446      0.00000
     44      65.4446      0.00000
     45      73.1876      0.00000
     46      73.1876      0.00000
     47      76.0522      0.00000
     48      76.0522      0.00000
     49      79.6778      0.00000
     50      79.6778      0.00000
     51      83.6928      0.00000
     52      83.6928      0.00000
     53      84.4324      0.00000
     54      84.4324      0.00000
     55      88.2492      0.00000
     56      88.2492      0.00000
     57      90.3244      0.00000
     58      90.3244      0.00000
     59      94.2440      0.00000
     60      94.2440      0.00000
     61      96.4243      0.00000
     62      96.4243      0.00000
     63      98.2733      0.00000
     64      98.2733      0.00000
     65      99.7148      0.00000
     66      99.7148      0.00000
     67      99.8961      0.00000
     68      99.8961      0.00000
     69     104.4985      0.00000
     70     104.4985      0.00000
     71     105.8867      0.00000
     72     105.8867      0.00000
     73     109.1315      0.00000
     74     109.1315      0.00000
     75     110.5632      0.00000
     76     110.5632      0.00000
     77     113.7902      0.00000
     78     113.7902      0.00000
     79     115.0561      0.00000
     80     115.0561      0.00000
     81     117.0636      0.00000
     82     117.0636      0.00000
     83     118.4092      0.00000
     84     118.4092      0.00000
     85     124.0210      0.00000
     86     124.0210      0.00000
     87     128.1049      0.00000
     88     128.1049      0.00000
     89     128.3665      0.00000
     90     128.3665      0.00000
     91     133.9486      0.00000
     92     133.9486      0.00000
     93     135.1696      0.00000
     94     135.1696      0.00000
     95     138.1791      0.00000
     96     138.1791      0.00000
     97     140.4531      0.00000
     98     140.4531      0.00000
     99     142.7799      0.00000
    100     142.7799      0.00000
    101     144.4159      0.00000
    102     144.4159      0.00000
    103     144.6288      0.00000
    104     144.6288      0.00000
    105     146.6379      0.00000
    106     146.6379      0.00000
    107     149.2749      0.00000
    108     149.2749      0.00000
    109     150.5228      0.00000
    110     150.5228      0.00000
    111     152.0720      0.00000
    112     152.0720      0.00000
    113     152.9773      0.00000
    114     152.9773      0.00000
    115     154.4544      0.00000
    116     154.4544      0.00000
    117     157.1496      0.00000
    118     157.1496      0.00000
    119     158.7881      0.00000
    120     158.7881      0.00000
    121     159.0969      0.00000
    122     159.0969      0.00000
    123     159.7985      0.00000
    124     159.7985      0.00000
    125     161.9558      0.00000
    126     161.9558      0.00000
    127     162.8120      0.00000
    128     162.8120      0.00000

 k-point     8 :       0.2500    0.2500    0.5000
  band No.  band energies     occupation 
      1      -5.7555      2.00000
      2      -5.7555      2.00000
      3      -0.7787      2.00000
      4      -0.7787      2.00000
      5       1.9252      2.00000
      6       1.9252      2.00000
      7       5.3443      2.00000
      8       5.3443      2.00000
      9      17.0807      0.00000
     10      17.0807      0.00000
     11      19.9357      0.00000
     12      19.9357      0.00000
     13      20.6273      0.00000
     14      20.6273      0.00000
     15      23.7751      0.00000
     16      23.7751      0.00000
     17      29.6265      0.00000
     18      29.6265      0.00000
     19      33.1548      0.00000
     20      33.1548      0.00000
     21      36.7001      0.00000
     22      36.7001      0.00000
     23      40.5344      0.00000
     24      40.5344      0.00000
     25      48.3417      0.00000
     26      48.3417      0.00000
     27      49.5171      0.00000
     28      49.5171      0.00000
     29      53.9565      0.00000
     30      53.9565      0.00000
     31      54.4161      0.00000
     32      54.4161      0.00000
     33      59.5357      0.00000
     34      59.5357      0.00000
     35      60.1894      0.00000
     36      60.1894      0.00000
     37      63.4974      0.00000
     38      63.4974      0.00000
     39      64.7489      0.00000
     40      64.7489      0.00000
     41      68.3242      0.00000
     42      68.3242      0.00000
     43      71.3008      0.00000
     44      71.3008      0.00000
     45      72.5815      0.00000
     46      72.5815      0.00000
     47      75.9355      0.00000
     48      75.9355      0.00000
     49      79.7405      0.00000
     50      79.7405      0.00000
     51      80.7160      0.00000
     52      80.7160      0.00000
     53      82.7661      0.00000
     54      82.7661      0.00000
     55      87.6096      0.00000
     56      87.6096      0.00000
     57      89.1629      0.00000
     58      89.1629      0.00000
     59      93.1177      0.00000
     60      93.1177      0.00000
     61      94.1510      0.00000
     62      94.1510      0.00000
     63      96.5428      0.00000
     64      96.5428      0.00000
     65     100.6800      0.00000
     66     100.6800      0.00000
     67     101.9198      0.00000
     68     101.9198      0.00000
     69     104.8110      0.00000
     70     104.8110      0.00000
     71     108.2119      0.00000
     72     108.2119      0.00000
     73     110.0815      0.00000
     74     110.0815      0.00000
     75     110.7982      0.00000
     76     110.7982      0.00000
     77     115.8269      0.00000
     78     115.8269      0.00000
     79     118.2152      0.00000
     80     118.2152      0.00000
     81     120.3763      0.00000
     82     120.3763      0.00000
     83     123.0727      0.00000
     84     123.0727      0.00000
     85     125.5997      0.00000
     86     125.5997      0.00000
     87     127.2682      0.00000
     88     127.2682      0.00000
     89     128.5547      0.00000
     90     128.5547      0.00000
     91     129.1325      0.00000
     92     129.1325      0.00000
     93     130.3502      0.00000
     94     130.3502      0.00000
     95     133.7597      0.00000
     96     133.7597      0.00000
     97     136.3494      0.00000
     98     136.3494      0.00000
     99     138.7827      0.00000
    100     138.7827      0.00000
    101     141.0569      0.00000
    102     141.0569      0.00000
    103     143.1687      0.00000
    104     143.1687      0.00000
    105     145.8684      0.00000
    106     145.8684      0.00000
    107     148.3063      0.00000
    108     148.3063      0.00000
    109     150.6966      0.00000
    110     150.6966      0.00000
    111     154.4336      0.00000
    112     154.4336      0.00000
    113     155.8318      0.00000
    114     155.8318      0.00000
    115     157.3714      0.00000
    116     157.3714      0.00000
    117     159.1089      0.00000
    118     159.1089      0.00000
    119     161.5440      0.00000
    120     161.5440      0.00000
    121     162.2903      0.00000
    122     162.2903      0.00000
    123     164.1972      0.00000
    124     164.1972      0.00000
    125     165.8992      0.00000
    126     165.8992      0.00000
    127     166.5435      0.00000
    128     166.5445      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
  9.440  12.536  -0.000  -0.000   0.000   0.000   0.001  -0.000
 12.536  16.645  -0.000  -0.000   0.000   0.000   0.001  -0.000
 -0.000  -0.000  -3.667  -0.000  -0.000   7.182   0.000   0.000
 -0.000  -0.000  -0.000  -3.668   0.000   0.000   7.184  -0.000
  0.000   0.000  -0.000   0.000  -3.667   0.000  -0.000   7.182
  0.000   0.000   7.182   0.000   0.000 -16.164  -0.000  -0.000
  0.001   0.001   0.000   7.184  -0.000  -0.000 -16.168   0.000
 -0.000  -0.000   0.000  -0.000   7.182  -0.000   0.000 -16.164
 total augmentation occupancy for first ion, spin component:           1
  7.379  -3.247   0.000  -0.049   0.000   0.000  -0.008   0.000
 -3.247   1.510   0.000   0.030   0.000   0.000   0.004  -0.000
  0.000   0.000   1.576   0.000   0.000   0.129   0.000   0.000
 -0.049   0.030  -0.000   1.523  -0.000   0.000   0.126  -0.000
  0.000   0.000   0.000   0.000   1.576   0.000  -0.000   0.129
 -0.000   0.000   0.129   0.000   0.000   0.012   0.000  -0.000
 -0.008   0.004   0.000   0.126   0.000   0.000   0.012   0.000
  0.000   0.000   0.000  -0.000   0.129   0.000   0.000   0.012


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


    CHARGE:  cpu time    0.0034: real time    0.0034
    FORLOC:  cpu time    0.0006: real time    0.0006
    FORNL :  cpu time    0.0272: real time    0.0272
    STRESS:  cpu time    0.0385: real time    0.0385
    FORCOR:  cpu time    0.0078: real time    0.0078
    FORHAR:  cpu time    0.0016: real time    0.0016
    MIXING:  cpu time    0.0003: real time    0.0003
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    57.36634    57.36634    57.36634
  Ewald    -230.35107  -230.35107  -231.96102    -0.00000    -0.00000    -0.00000
  Hartree    17.52035    17.52035    19.22698    -0.00000    -0.00000    -0.00000
  E(xc)     -60.80165   -60.80165   -60.75478     0.00000    -0.00000     0.00000
  Local     -23.06340   -23.06341   -22.90434    -0.00000    -0.00000     0.00000
  n-local   -14.35815   -15.04068   -14.11412    -0.30283    -0.00000     0.00000
  augment    -1.44270    -1.44269    -1.45057     0.00000     0.00000    -0.00000
  Kinetic   251.80390   259.30336   254.60064    -1.84397     0.00000     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.08208     0.08208     0.00913    -0.00000     0.00000     0.00000
  in kB       5.73999     5.73999     0.63819    -0.00000     0.00000     0.00000
  external pressure =        4.04 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :       22.91
      direct lattice vectors                 reciprocal lattice vectors
     2.515751968 -0.000000000  0.000000000     0.397495466  0.229494114 -0.000000000
    -1.257875984  2.178705114  0.000000000     0.000000000  0.458988228 -0.000000000
     0.000000000  0.000000000  4.180101039    -0.000000000 -0.000000000  0.239228667

  length of vectors
     2.515751968  2.515751968  4.180101039     0.458988228  0.458988228  0.239228667


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.105E-06 -.804E-07 -.498E+01   -.845E-11 0.487E-11 0.521E+01   -.116E-16 -.294E-17 -.167E+00   0.142E-07 -.819E-08 0.958E-04
   -.105E-06 0.804E-07 0.498E+01   0.845E-11 -.487E-11 -.521E+01   0.212E-16 -.259E-17 0.167E+00   -.142E-07 0.819E-08 -.958E-04
   -.122E-06 0.504E-07 -.498E+01   0.846E-11 -.487E-11 0.521E+01   0.241E-16 -.101E-17 -.167E+00   -.142E-07 0.819E-08 0.958E-04
   0.122E-06 -.504E-07 0.498E+01   -.846E-11 0.487E-11 -.521E+01   -.743E-17 0.531E-17 0.167E+00   0.142E-07 -.819E-08 -.958E-04
 -----------------------------------------------------------------------------------------------
   0.145E-12 -.849E-11 0.740E-11   -.435E-14 0.110E-14 -.178E-14   0.263E-16 -.123E-17 0.000E+00   -.145E-14 0.191E-14 -.451E-14
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      1.45247      0.25931        -0.000000     -0.000000      0.060193
      1.25788      0.72624      3.92079         0.000000      0.000000     -0.060193
      1.25788      0.72624      2.34936         0.000000     -0.000000      0.060193
      0.00000      1.45247      1.83074        -0.000000      0.000000     -0.060193
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -36.12018394 eV

  energy  without entropy=      -36.12018394  energy(sigma->0) =      -36.12018394
  enthalpy is  TOTEN    =       -36.12016963 eV   P V=        0.00001430

 d Force = 0.5581672E-05[ 0.551E-05, 0.565E-05]  d Energy =-0.3357206E-06 0.592E-05
 d Force = 0.4769967E-03[ 0.477E-03, 0.477E-03]  d Ewald  = 0.2111214E-01-0.206E-01


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


    POTLOK:  cpu time    0.0080: real time    0.0080


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




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


    WAVPRE:  cpu time    0.0018: real time    0.0018
    FEWALD:  cpu time    0.0000: real time    0.0000
    GENKIN:  cpu time    0.0007: real time    0.0007
    ORTHCH:  cpu time    0.0146: real time    0.0146
     LOOP+:  cpu time    0.7244: real time    0.7245


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


    POTLOK:  cpu time    0.0078: real time    0.0078
    SETDIJ:  cpu time    0.0009: real time    0.0009
     EDDAV:  cpu time    0.3294: real time    0.3294
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0035: real time    0.0035
    MIXING:  cpu time    0.0003: real time    0.0003
    --------------------------------------------
      LOOP:  cpu time    0.3420: real time    0.3420

 eigenvalue-minimisations  :  2200
 total energy-change (2. order) :-0.1366029E-03  (-0.7285716E-04)
 number of electron      16.0000000 magnetization 
 augmentation part        0.3796573 magnetization 

 Broyden mixing:
  rms(total) = 0.23428E-02    rms(broyden)= 0.23418E-02
  rms(prec ) = 0.42829E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -692.52211366
  -Hartree energ DENC   =       -54.24899744
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        56.30695053
  PAW double counting   =      1514.78989498    -1517.46796541
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        11.09852128
  atomic energy  EATOM  =       588.59557325
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -36.12032055 eV

  energy without entropy =      -36.12032055  energy(sigma->0) =      -36.12032055


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




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


    POTLOK:  cpu time    0.0075: real time    0.0075
    SETDIJ:  cpu time    0.0009: real time    0.0009
     EDDAV:  cpu time    0.3456: real time    0.3456
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0034: real time    0.0034
    MIXING:  cpu time    0.0003: real time    0.0003
    --------------------------------------------
      LOOP:  cpu time    0.3579: real time    0.3579

 eigenvalue-minimisations  :  2344
 total energy-change (2. order) : 0.7209158E-05  (-0.2025191E-05)
 number of electron      16.0000000 magnetization 
 augmentation part        0.3796526 magnetization 

 Broyden mixing:
  rms(total) = 0.12792E-02    rms(broyden)= 0.12791E-02
  rms(prec ) = 0.23156E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1566
  2.1566

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -692.52211366
  -Hartree energ DENC   =       -54.26331585
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        56.30816263
  PAW double counting   =      1513.97202307    -1516.64992679
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        11.11146807
  atomic energy  EATOM  =       588.59557325
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -36.12031334 eV

  energy without entropy =      -36.12031334  energy(sigma->0) =      -36.12031334


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




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


    POTLOK:  cpu time    0.0075: real time    0.0075
    SETDIJ:  cpu time    0.0009: real time    0.0009
     EDDAV:  cpu time    0.3296: real time    0.3296
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0034: real time    0.0034
    MIXING:  cpu time    0.0003: real time    0.0003
    --------------------------------------------
      LOOP:  cpu time    0.3419: real time    0.3419

 eigenvalue-minimisations  :  2192
 total energy-change (2. order) : 0.3855946E-05  (-0.7791483E-08)
 number of electron      16.0000000 magnetization 
 augmentation part        0.3796412 magnetization 

 Broyden mixing:
  rms(total) = 0.15043E-03    rms(broyden)= 0.15036E-03
  rms(prec ) = 0.21031E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5487
  0.9947  2.1027

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -692.52211366
  -Hartree energ DENC   =       -54.27976776
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        56.30953688
  PAW double counting   =      1512.96192683    -1515.63955116
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        11.12627021
  atomic energy  EATOM  =       588.59557325
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -36.12030949 eV

  energy without entropy =      -36.12030949  energy(sigma->0) =      -36.12030949


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




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


    POTLOK:  cpu time    0.0075: real time    0.0075
    SETDIJ:  cpu time    0.0009: real time    0.0009
     EDDAV:  cpu time    0.2557: real time    0.2557
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.2643: real time    0.2643

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) : 0.5578443E-07  (-0.5745820E-08)
 number of electron      16.0000000 magnetization 
 augmentation part        0.3796412 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        57.32781593
  Ewald energy   TEWEN  =      -692.52211366
  -Hartree energ DENC   =       -54.27962796
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        56.30951672
  PAW double counting   =      1512.99648974    -1515.67402127
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        11.12605781
  atomic energy  EATOM  =       588.59557325
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -36.12030943 eV

  energy without entropy =      -36.12030943  energy(sigma->0) =      -36.12030943


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -45.4996       2 -45.4996       3 -45.4996       4 -45.4996
 
 
 
 E-fermi :  10.4180     XC(G=0): -13.1838     alpha+bet :-17.4857

 Fermi energy:        10.4179872401

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.7687      2.00000
      2      -6.2361      2.00000
      3      -3.6610      2.00000
      4       6.8003      2.00000
      5       6.8003      2.00000
      6       9.4877      2.00000
      7       9.8459      2.00000
      8       9.8459      2.00000
      9      14.8379      0.00000
     10      14.8379      0.00000
     11      15.1754      0.00000
     12      17.8188      0.00000
     13      19.3338      0.00000
     14      19.3338      0.00000
     15      23.7052      0.00000
     16      27.3918      0.00000
     17      27.5195      0.00000
     18      30.0247      0.00000
     19      30.0247      0.00000
     20      30.2222      0.00000
     21      31.9373      0.00000
     22      35.0585      0.00000
     23      35.0585      0.00000
     24      36.4858      0.00000
     25      44.2605      0.00000
     26      44.2605      0.00000
     27      46.7449      0.00000
     28      49.5520      0.00000
     29      49.5520      0.00000
     30      51.6986      0.00000
     31      51.6986      0.00000
     32      52.9093      0.00000
     33      54.6994      0.00000
     34      54.6994      0.00000
     35      60.1067      0.00000
     36      64.2156      0.00000
     37      65.3037      0.00000
     38      65.3037      0.00000
     39      65.3387      0.00000
     40      68.5654      0.00000
     41      68.5654      0.00000
     42      72.9732      0.00000
     43      76.7795      0.00000
     44      77.2263      0.00000
     45      77.2263      0.00000
     46      82.4904      0.00000
     47      82.4904      0.00000
     48      83.7086      0.00000
     49      83.7086      0.00000
     50      84.3863      0.00000
     51      89.4919      0.00000
     52      89.4919      0.00000
     53      89.6648      0.00000
     54      92.3657      0.00000
     55      92.3657      0.00000
     56      92.3669      0.00000
     57      92.6463      0.00000
     58      92.6463      0.00000
     59      92.8131      0.00000
     60      95.3703      0.00000
     61      95.3703      0.00000
     62      96.5158      0.00000
     63      97.6750      0.00000
     64      97.8972      0.00000
     65      99.9232      0.00000
     66      99.9232      0.00000
     67     100.7217      0.00000
     68     100.7217      0.00000
     69     102.2679      0.00000
     70     106.7891      0.00000
     71     106.7891      0.00000
     72     109.4103      0.00000
     73     109.4103      0.00000
     74     111.6571      0.00000
     75     112.6307      0.00000
     76     112.6307      0.00000
     77     115.4420      0.00000
     78     116.0954      0.00000
     79     116.0954      0.00000
     80     116.3443      0.00000
     81     118.5519      0.00000
     82     118.5519      0.00000
     83     119.3467      0.00000
     84     119.5078      0.00000
     85     119.7119      0.00000
     86     119.7119      0.00000
     87     120.2627      0.00000
     88     120.5079      0.00000
     89     120.5079      0.00000
     90     120.5135      0.00000
     91     120.6734      0.00000
     92     121.0865      0.00000
     93     121.6436      0.00000
     94     125.0393      0.00000
     95     125.0393      0.00000
     96     126.5751      0.00000
     97     126.5751      0.00000
     98     130.6634      0.00000
     99     134.1585      0.00000
    100     135.6215      0.00000
    101     136.4634      0.00000
    102     139.0999      0.00000
    103     139.0999      0.00000
    104     139.9542      0.00000
    105     139.9542      0.00000
    106     146.8755      0.00000
    107     146.8755      0.00000
    108     147.9272      0.00000
    109     147.9272      0.00000
    110     149.3430      0.00000
    111     149.3430      0.00000
    112     149.3542      0.00000
    113     149.3542      0.00000
    114     150.9013      0.00000
    115     150.9690      0.00000
    116     151.3411      0.00000
    117     152.7295      0.00000
    118     157.2586      0.00000
    119     157.7946      0.00000
    120     157.7946      0.00000
    121     157.9773      0.00000
    122     157.9773      0.00000
    123     159.0072      0.00000
    124     159.0072      0.00000
    125     159.7551      0.00000
    126     159.7551      0.00000
    127     161.6946      0.00000
    128     161.6946      0.00000

 k-point     2 :       0.2500   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.2411      2.00000
      2      -4.8566      2.00000
      3      -2.3236      2.00000
      4       1.6039      2.00000
      5       4.7839      2.00000
      6       5.3592      2.00000
      7       7.4311      2.00000
      8       8.0010      2.00000
      9      14.7748      0.00000
     10      16.7578      0.00000
     11      17.3104      0.00000
     12      19.9498      0.00000
     13      19.9862      0.00000
     14      23.0054      0.00000
     15      24.5329      0.00000
     16      25.1631      0.00000
     17      26.0867      0.00000
     18      27.8918      0.00000
     19      29.8300      0.00000
     20      30.5640      0.00000
     21      36.5198      0.00000
     22      36.8077      0.00000
     23      41.6909      0.00000
     24      42.0478      0.00000
     25      43.7265      0.00000
     26      45.4883      0.00000
     27      46.4679      0.00000
     28      47.8482      0.00000
     29      50.8789      0.00000
     30      51.0719      0.00000
     31      52.5217      0.00000
     32      53.9238      0.00000
     33      58.2774      0.00000
     34      58.5819      0.00000
     35      59.4604      0.00000
     36      61.9290      0.00000
     37      62.1047      0.00000
     38      63.9420      0.00000
     39      64.4629      0.00000
     40      69.2702      0.00000
     41      71.0617      0.00000
     42      71.4547      0.00000
     43      72.0741      0.00000
     44      72.7694      0.00000
     45      72.7917      0.00000
     46      77.7148      0.00000
     47      77.9660      0.00000
     48      80.6228      0.00000
     49      82.7756      0.00000
     50      83.5121      0.00000
     51      84.1317      0.00000
     52      84.6991      0.00000
     53      86.6740      0.00000
     54      88.2957      0.00000
     55      88.4847      0.00000
     56      90.7474      0.00000
     57      91.0013      0.00000
     58      91.5842      0.00000
     59      94.9144      0.00000
     60      95.0936      0.00000
     61      96.2953      0.00000
     62      97.3763      0.00000
     63      97.8099      0.00000
     64      98.6956      0.00000
     65     100.2796      0.00000
     66     100.4176      0.00000
     67     100.8180      0.00000
     68     102.7607      0.00000
     69     103.8019      0.00000
     70     104.8623      0.00000
     71     106.3543      0.00000
     72     107.7090      0.00000
     73     108.8634      0.00000
     74     109.0006      0.00000
     75     110.1819      0.00000
     76     110.8682      0.00000
     77     112.4656      0.00000
     78     113.4006      0.00000
     79     113.5953      0.00000
     80     116.9325      0.00000
     81     116.9868      0.00000
     82     117.8370      0.00000
     83     119.0412      0.00000
     84     119.6179      0.00000
     85     120.3582      0.00000
     86     120.9107      0.00000
     87     121.1850      0.00000
     88     123.1241      0.00000
     89     124.5690      0.00000
     90     126.0958      0.00000
     91     126.5280      0.00000
     92     129.7249      0.00000
     93     130.5337      0.00000
     94     130.6903      0.00000
     95     132.8973      0.00000
     96     133.2845      0.00000
     97     135.9648      0.00000
     98     136.9478      0.00000
     99     137.3744      0.00000
    100     138.4186      0.00000
    101     138.6820      0.00000
    102     139.3844      0.00000
    103     139.6806      0.00000
    104     142.8501      0.00000
    105     143.4076      0.00000
    106     144.3659      0.00000
    107     144.9843      0.00000
    108     145.1550      0.00000
    109     146.9621      0.00000
    110     148.3601      0.00000
    111     148.7639      0.00000
    112     150.0324      0.00000
    113     150.1873      0.00000
    114     152.6981      0.00000
    115     154.5137      0.00000
    116     154.7499      0.00000
    117     157.2118      0.00000
    118     157.5776      0.00000
    119     158.1990      0.00000
    120     158.6360      0.00000
    121     159.4957      0.00000
    122     161.6664      0.00000
    123     162.2571      0.00000
    124     164.3219      0.00000
    125     164.5568      0.00000
    126     164.5914      0.00000
    127     164.8347      0.00000
    128     166.3182      0.00000

 k-point     3 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.5718      2.00000
      2      -4.7368      2.00000
      3      -1.4265      2.00000
      4      -0.0683      2.00000
      5       0.7299      2.00000
      6       3.4578      2.00000
      7       4.0361      2.00000
      8       6.7448      2.00000
      9      14.3024      0.00000
     10      18.0246      0.00000
     11      18.1948      0.00000
     12      18.1971      0.00000
     13      20.6647      0.00000
     14      22.5543      0.00000
     15      26.3196      0.00000
     16      28.3710      0.00000
     17      28.6168      0.00000
     18      29.6304      0.00000
     19      30.8562      0.00000
     20      32.7623      0.00000
     21      35.3509      0.00000
     22      35.9379      0.00000
     23      40.6689      0.00000
     24      45.5475      0.00000
     25      45.8501      0.00000
     26      46.3795      0.00000
     27      47.5454      0.00000
     28      49.2304      0.00000
     29      52.1527      0.00000
     30      53.6326      0.00000
     31      55.9467      0.00000
     32      56.2725      0.00000
     33      57.3003      0.00000
     34      58.4228      0.00000
     35      58.8560      0.00000
     36      61.2101      0.00000
     37      63.0412      0.00000
     38      64.9961      0.00000
     39      66.4951      0.00000
     40      66.8006      0.00000
     41      67.8881      0.00000
     42      68.2410      0.00000
     43      71.6359      0.00000
     44      72.9940      0.00000
     45      73.2231      0.00000
     46      73.4220      0.00000
     47      76.3941      0.00000
     48      78.3779      0.00000
     49      79.6204      0.00000
     50      79.7189      0.00000
     51      81.4512      0.00000
     52      81.7223      0.00000
     53      82.3559      0.00000
     54      82.8113      0.00000
     55      84.6629      0.00000
     56      87.0882      0.00000
     57      87.3548      0.00000
     58      89.8364      0.00000
     59      91.1921      0.00000
     60      91.3191      0.00000
     61      91.9217      0.00000
     62      93.7805      0.00000
     63      95.2962      0.00000
     64      95.7220      0.00000
     65      98.3278      0.00000
     66      99.6189      0.00000
     67      99.8103      0.00000
     68     101.7333      0.00000
     69     104.3799      0.00000
     70     105.7138      0.00000
     71     109.3771      0.00000
     72     110.0167      0.00000
     73     110.1567      0.00000
     74     112.8102      0.00000
     75     113.4891      0.00000
     76     113.8771      0.00000
     77     115.2641      0.00000
     78     117.4516      0.00000
     79     117.5912      0.00000
     80     117.7986      0.00000
     81     118.1797      0.00000
     82     119.2108      0.00000
     83     121.8485      0.00000
     84     122.9373      0.00000
     85     124.7076      0.00000
     86     125.2615      0.00000
     87     126.4758      0.00000
     88     126.6003      0.00000
     89     128.1612      0.00000
     90     129.8299      0.00000
     91     131.2020      0.00000
     92     131.3742      0.00000
     93     133.2608      0.00000
     94     135.0575      0.00000
     95     135.0894      0.00000
     96     135.4101      0.00000
     97     135.9293      0.00000
     98     136.5301      0.00000
     99     137.4915      0.00000
    100     138.4907      0.00000
    101     139.9251      0.00000
    102     141.5453      0.00000
    103     142.3178      0.00000
    104     144.9862      0.00000
    105     145.3760      0.00000
    106     145.9556      0.00000
    107     147.0275      0.00000
    108     148.4596      0.00000
    109     149.1432      0.00000
    110     149.4472      0.00000
    111     149.5727      0.00000
    112     152.5556      0.00000
    113     152.8550      0.00000
    114     154.4953      0.00000
    115     154.7469      0.00000
    116     156.9758      0.00000
    117     157.4857      0.00000
    118     159.3029      0.00000
    119     159.6885      0.00000
    120     160.6646      0.00000
    121     161.4802      0.00000
    122     162.0459      0.00000
    123     162.3084      0.00000
    124     163.7554      0.00000
    125     165.2307      0.00000
    126     166.3756      0.00000
    127     166.5088      0.00000
    128     166.6084      0.00000

 k-point     4 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.3262      2.00000
      2      -2.5126      2.00000
      3      -2.2098      2.00000
      4       0.3831      2.00000
      5       0.7985      2.00000
      6       2.2307      2.00000
      7       4.3409      2.00000
      8       4.7961      2.00000
      9      14.4184      0.00000
     10      19.5007      0.00000
     11      19.6117      0.00000
     12      20.5367      0.00000
     13      23.0090      0.00000
     14      23.7562      0.00000
     15      23.9941      0.00000
     16      25.0944      0.00000
     17      27.0543      0.00000
     18      28.1762      0.00000
     19      29.1655      0.00000
     20      33.1229      0.00000
     21      33.7717      0.00000
     22      39.8141      0.00000
     23      40.5974      0.00000
     24      41.6213      0.00000
     25      45.1079      0.00000
     26      49.4571      0.00000
     27      49.6258      0.00000
     28      50.3906      0.00000
     29      51.6803      0.00000
     30      54.1780      0.00000
     31      56.6400      0.00000
     32      57.0613      0.00000
     33      57.2643      0.00000
     34      58.7656      0.00000
     35      59.3092      0.00000
     36      62.0815      0.00000
     37      63.8419      0.00000
     38      65.1218      0.00000
     39      65.7180      0.00000
     40      66.2817      0.00000
     41      67.4407      0.00000
     42      68.4988      0.00000
     43      70.8572      0.00000
     44      72.0643      0.00000
     45      72.4143      0.00000
     46      73.6549      0.00000
     47      74.6972      0.00000
     48      76.8542      0.00000
     49      77.7209      0.00000
     50      79.4725      0.00000
     51      80.0801      0.00000
     52      80.4242      0.00000
     53      83.0286      0.00000
     54      83.3720      0.00000
     55      84.9629      0.00000
     56      85.8076      0.00000
     57      86.6996      0.00000
     58      89.0894      0.00000
     59      92.2558      0.00000
     60      92.5548      0.00000
     61      93.5790      0.00000
     62      94.3727      0.00000
     63      95.5121      0.00000
     64      99.3293      0.00000
     65     100.1003      0.00000
     66     101.5534      0.00000
     67     101.7408      0.00000
     68     102.8134      0.00000
     69     104.6379      0.00000
     70     104.6973      0.00000
     71     106.9084      0.00000
     72     107.2869      0.00000
     73     109.9005      0.00000
     74     110.7305      0.00000
     75     110.9425      0.00000
     76     111.6239      0.00000
     77     115.6370      0.00000
     78     116.7183      0.00000
     79     118.8305      0.00000
     80     119.2433      0.00000
     81     120.3843      0.00000
     82     120.3982      0.00000
     83     122.6822      0.00000
     84     122.9340      0.00000
     85     124.8029      0.00000
     86     125.2598      0.00000
     87     126.3456      0.00000
     88     127.1447      0.00000
     89     129.2462      0.00000
     90     130.7829      0.00000
     91     131.8426      0.00000
     92     132.2506      0.00000
     93     132.6099      0.00000
     94     134.1061      0.00000
     95     135.3840      0.00000
     96     135.6335      0.00000
     97     136.6878      0.00000
     98     136.9573      0.00000
     99     137.5166      0.00000
    100     140.8064      0.00000
    101     141.8000      0.00000
    102     142.1865      0.00000
    103     142.4034      0.00000
    104     142.7239      0.00000
    105     143.6178      0.00000
    106     146.3191      0.00000
    107     147.5004      0.00000
    108     148.1584      0.00000
    109     148.5667      0.00000
    110     148.9573      0.00000
    111     149.1578      0.00000
    112     150.7978      0.00000
    113     151.8696      0.00000
    114     152.5886      0.00000
    115     153.7451      0.00000
    116     156.1133      0.00000
    117     156.4434      0.00000
    118     157.0110      0.00000
    119     158.1298      0.00000
    120     158.9110      0.00000
    121     159.1817      0.00000
    122     160.3603      0.00000
    123     160.5911      0.00000
    124     161.4169      0.00000
    125     162.1897      0.00000
    126     163.1319      0.00000
    127     163.5597      0.00000
    128     165.6475      0.00000

 k-point     5 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -10.1017      2.00000
      2     -10.1017      2.00000
      3       2.9459      2.00000
      4       2.9459      2.00000
      5       8.0234      2.00000
      6       8.0234      2.00000
      7       8.0234      2.00000
      8       8.0234      2.00000
      9      17.0845      0.00000
     10      17.0845      0.00000
     11      17.0845      0.00000
     12      17.0845      0.00000
     13      17.4071      0.00000
     14      17.4071      0.00000
     15      25.0827      0.00000
     16      25.0827      0.00000
     17      28.6801      0.00000
     18      28.6801      0.00000
     19      34.4232      0.00000
     20      34.4232      0.00000
     21      34.4232      0.00000
     22      34.4232      0.00000
     23      36.4590      0.00000
     24      36.4590      0.00000
     25      41.4718      0.00000
     26      41.4718      0.00000
     27      41.4718      0.00000
     28      41.4718      0.00000
     29      48.3758      0.00000
     30      48.3758      0.00000
     31      56.3986      0.00000
     32      56.3986      0.00000
     33      57.8305      0.00000
     34      57.8305      0.00000
     35      57.8305      0.00000
     36      57.8305      0.00000
     37      72.1416      0.00000
     38      72.1416      0.00000
     39      72.1416      0.00000
     40      72.1416      0.00000
     41      75.0030      0.00000
     42      75.0030      0.00000
     43      75.0030      0.00000
     44      75.0030      0.00000
     45      79.8553      0.00000
     46      79.8553      0.00000
     47      82.5399      0.00000
     48      82.5399      0.00000
     49      82.5399      0.00000
     50      82.5399      0.00000
     51      82.8618      0.00000
     52      82.8618      0.00000
     53      86.2635      0.00000
     54      86.2635      0.00000
     55      86.9918      0.00000
     56      86.9918      0.00000
     57      86.9918      0.00000
     58      86.9918      0.00000
     59      90.9720      0.00000
     60      90.9720      0.00000
     61      96.8937      0.00000
     62      96.8937      0.00000
     63     101.7761      0.00000
     64     101.7761      0.00000
     65     101.7761      0.00000
     66     101.7761      0.00000
     67     105.3403      0.00000
     68     105.3403      0.00000
     69     108.0506      0.00000
     70     108.0506      0.00000
     71     108.0506      0.00000
     72     108.0506      0.00000
     73     113.9471      0.00000
     74     113.9471      0.00000
     75     113.9471      0.00000
     76     113.9471      0.00000
     77     115.0196      0.00000
     78     115.0196      0.00000
     79     116.6084      0.00000
     80     116.6084      0.00000
     81     119.2069      0.00000
     82     119.2069      0.00000
     83     119.2069      0.00000
     84     119.2069      0.00000
     85     121.1095      0.00000
     86     121.1095      0.00000
     87     123.2927      0.00000
     88     123.2927      0.00000
     89     126.1718      0.00000
     90     126.1718      0.00000
     91     126.1718      0.00000
     92     126.1718      0.00000
     93     127.7018      0.00000
     94     127.7018      0.00000
     95     127.7018      0.00000
     96     127.7018      0.00000
     97     133.1451      0.00000
     98     133.1451      0.00000
     99     133.1451      0.00000
    100     133.1451      0.00000
    101     134.7440      0.00000
    102     134.7440      0.00000
    103     135.7539      0.00000
    104     135.7539      0.00000
    105     135.7539      0.00000
    106     135.7539      0.00000
    107     137.6750      0.00000
    108     137.6750      0.00000
    109     138.2292      0.00000
    110     138.2292      0.00000
    111     138.2292      0.00000
    112     138.2292      0.00000
    113     139.2292      0.00000
    114     139.2292      0.00000
    115     143.7440      0.00000
    116     143.7440      0.00000
    117     154.9401      0.00000
    118     154.9401      0.00000
    119     159.2164      0.00000
    120     159.2164      0.00000
    121     159.2164      0.00000
    122     159.2164      0.00000
    123     167.2975      0.00000
    124     167.2975      0.00000
    125     167.2975      0.00000
    126     167.2975      0.00000
    127     168.2453      0.00000
    128     168.2453      0.00000

 k-point     6 :       0.2500   -0.0000    0.5000
  band No.  band energies     occupation 
      1      -8.6006      2.00000
      2      -8.6006      2.00000
      3       2.5104      2.00000
      4       2.5104      2.00000
      5       4.2671      2.00000
      6       4.2671      2.00000
      7       6.1010      2.00000
      8       6.1010      2.00000
      9      15.8837      0.00000
     10      15.8837      0.00000
     11      19.2254      0.00000
     12      19.2254      0.00000
     13      20.3094      0.00000
     14      20.3094      0.00000
     15      24.3693      0.00000
     16      24.3693      0.00000
     17      29.0255      0.00000
     18      29.0255      0.00000
     19      33.0977      0.00000
     20      33.0977      0.00000
     21      33.7647      0.00000
     22      33.7647      0.00000
     23      39.7047      0.00000
     24      39.7047      0.00000
     25      46.7959      0.00000
     26      46.7959      0.00000
     27      46.9914      0.00000
     28      46.9914      0.00000
     29      50.5844      0.00000
     30      50.5844      0.00000
     31      54.4863      0.00000
     32      54.4863      0.00000
     33      54.6084      0.00000
     34      54.6084      0.00000
     35      60.0148      0.00000
     36      60.0148      0.00000
     37      65.7098      0.00000
     38      65.7098      0.00000
     39      67.0732      0.00000
     40      67.0732      0.00000
     41      73.9694      0.00000
     42      73.9694      0.00000
     43      74.5579      0.00000
     44      74.5579      0.00000
     45      76.0824      0.00000
     46      76.0824      0.00000
     47      77.6208      0.00000
     48      77.6208      0.00000
     49      80.5553      0.00000
     50      80.5553      0.00000
     51      84.4606      0.00000
     52      84.4606      0.00000
     53      85.5625      0.00000
     54      85.5625      0.00000
     55      87.0219      0.00000
     56      87.0219      0.00000
     57      90.9073      0.00000
     58      90.9073      0.00000
     59      92.4219      0.00000
     60      92.4219      0.00000
     61      97.5065      0.00000
     62      97.5065      0.00000
     63      99.9488      0.00000
     64      99.9488      0.00000
     65     102.3681      0.00000
     66     102.3681      0.00000
     67     103.1910      0.00000
     68     103.1910      0.00000
     69     104.4277      0.00000
     70     104.4277      0.00000
     71     107.3088      0.00000
     72     107.3088      0.00000
     73     110.7423      0.00000
     74     110.7423      0.00000
     75     112.2797      0.00000
     76     112.2797      0.00000
     77     112.8093      0.00000
     78     112.8093      0.00000
     79     115.3523      0.00000
     80     115.3523      0.00000
     81     115.9447      0.00000
     82     115.9447      0.00000
     83     120.4693      0.00000
     84     120.4693      0.00000
     85     121.1670      0.00000
     86     121.1670      0.00000
     87     123.5686      0.00000
     88     123.5686      0.00000
     89     125.1931      0.00000
     90     125.1931      0.00000
     91     127.7671      0.00000
     92     127.7671      0.00000
     93     130.2664      0.00000
     94     130.2664      0.00000
     95     132.7907      0.00000
     96     132.7907      0.00000
     97     134.1396      0.00000
     98     134.1396      0.00000
     99     135.6582      0.00000
    100     135.6582      0.00000
    101     137.5862      0.00000
    102     137.5862      0.00000
    103     139.5445      0.00000
    104     139.5445      0.00000
    105     143.1098      0.00000
    106     143.1098      0.00000
    107     144.3597      0.00000
    108     144.3597      0.00000
    109     148.9461      0.00000
    110     148.9461      0.00000
    111     150.2934      0.00000
    112     150.2934      0.00000
    113     150.5830      0.00000
    114     150.5830      0.00000
    115     152.6337      0.00000
    116     152.6337      0.00000
    117     157.1357      0.00000
    118     157.1357      0.00000
    119     159.5025      0.00000
    120     159.5025      0.00000
    121     162.1128      0.00000
    122     162.1128      0.00000
    123     162.3144      0.00000
    124     162.3144      0.00000
    125     163.3348      0.00000
    126     163.3348      0.00000
    127     165.1713      0.00000
    128     165.1713      0.00000

 k-point     7 :       0.5000   -0.0000    0.5000
  band No.  band energies     occupation 
      1      -5.0751      2.00000
      2      -5.0751      2.00000
      3      -3.0190      2.00000
      4      -3.0190      2.00000
      5       4.8084      2.00000
      6       4.8084      2.00000
      7       5.1497      2.00000
      8       5.1497      2.00000
      9      15.7061      0.00000
     10      15.7061      0.00000
     11      16.3535      0.00000
     12      16.3535      0.00000
     13      22.3371      0.00000
     14      22.3371      0.00000
     15      25.6819      0.00000
     16      25.6819      0.00000
     17      31.1241      0.00000
     18      31.1241      0.00000
     19      33.8795      0.00000
     20      33.8795      0.00000
     21      37.4984      0.00000
     22      37.4984      0.00000
     23      38.6892      0.00000
     24      38.6892      0.00000
     25      44.6813      0.00000
     26      44.6813      0.00000
     27      48.0966      0.00000
     28      48.0966      0.00000
     29      56.9844      0.00000
     30      56.9844      0.00000
     31      57.1461      0.00000
     32      57.1461      0.00000
     33      60.7221      0.00000
     34      60.7221      0.00000
     35      62.2749      0.00000
     36      62.2749      0.00000
     37      62.9475      0.00000
     38      62.9475      0.00000
     39      64.5010      0.00000
     40      64.5010      0.00000
     41      65.0240      0.00000
     42      65.0240      0.00000
     43      65.4206      0.00000
     44      65.4206      0.00000
     45      73.1386      0.00000
     46      73.1386      0.00000
     47      76.0204      0.00000
     48      76.0204      0.00000
     49      79.6350      0.00000
     50      79.6350      0.00000
     51      83.6429      0.00000
     52      83.6429      0.00000
     53      84.3875      0.00000
     54      84.3875      0.00000
     55      88.2168      0.00000
     56      88.2168      0.00000
     57      90.2981      0.00000
     58      90.2981      0.00000
     59      94.1897      0.00000
     60      94.1897      0.00000
     61      96.3782      0.00000
     62      96.3782      0.00000
     63      98.2352      0.00000
     64      98.2352      0.00000
     65      99.6680      0.00000
     66      99.6680      0.00000
     67      99.8332      0.00000
     68      99.8332      0.00000
     69     104.4343      0.00000
     70     104.4343      0.00000
     71     105.8559      0.00000
     72     105.8559      0.00000
     73     109.0829      0.00000
     74     109.0829      0.00000
     75     110.5132      0.00000
     76     110.5132      0.00000
     77     113.7418      0.00000
     78     113.7418      0.00000
     79     114.9920      0.00000
     80     114.9920      0.00000
     81     117.0236      0.00000
     82     117.0236      0.00000
     83     118.3778      0.00000
     84     118.3778      0.00000
     85     123.9707      0.00000
     86     123.9707      0.00000
     87     128.0246      0.00000
     88     128.0246      0.00000
     89     128.2999      0.00000
     90     128.2999      0.00000
     91     133.8812      0.00000
     92     133.8812      0.00000
     93     135.0998      0.00000
     94     135.0998      0.00000
     95     138.1009      0.00000
     96     138.1009      0.00000
     97     140.4106      0.00000
     98     140.4106      0.00000
     99     142.7027      0.00000
    100     142.7027      0.00000
    101     144.3542      0.00000
    102     144.3542      0.00000
    103     144.5410      0.00000
    104     144.5410      0.00000
    105     146.5747      0.00000
    106     146.5747      0.00000
    107     149.2207      0.00000
    108     149.2207      0.00000
    109     150.4593      0.00000
    110     150.4593      0.00000
    111     152.0020      0.00000
    112     152.0020      0.00000
    113     152.8970      0.00000
    114     152.8970      0.00000
    115     154.3843      0.00000
    116     154.3843      0.00000
    117     157.0824      0.00000
    118     157.0824      0.00000
    119     158.7085      0.00000
    120     158.7085      0.00000
    121     159.0051      0.00000
    122     159.0051      0.00000
    123     159.7077      0.00000
    124     159.7077      0.00000
    125     161.8931      0.00000
    126     161.8931      0.00000
    127     162.7423      0.00000
    128     162.7423      0.00000

 k-point     8 :       0.2500    0.2500    0.5000
  band No.  band energies     occupation 
      1      -5.7593      2.00000
      2      -5.7593      2.00000
      3      -0.7842      2.00000
      4      -0.7842      2.00000
      5       1.9256      2.00000
      6       1.9256      2.00000
      7       5.3310      2.00000
      8       5.3310      2.00000
      9      17.0802      0.00000
     10      17.0802      0.00000
     11      19.9230      0.00000
     12      19.9230      0.00000
     13      20.5999      0.00000
     14      20.5999      0.00000
     15      23.7541      0.00000
     16      23.7541      0.00000
     17      29.5986      0.00000
     18      29.5986      0.00000
     19      33.1473      0.00000
     20      33.1473      0.00000
     21      36.6851      0.00000
     22      36.6851      0.00000
     23      40.5061      0.00000
     24      40.5061      0.00000
     25      48.3144      0.00000
     26      48.3144      0.00000
     27      49.4961      0.00000
     28      49.4961      0.00000
     29      53.9342      0.00000
     30      53.9342      0.00000
     31      54.3924      0.00000
     32      54.3924      0.00000
     33      59.5029      0.00000
     34      59.5029      0.00000
     35      60.1708      0.00000
     36      60.1708      0.00000
     37      63.4549      0.00000
     38      63.4549      0.00000
     39      64.7142      0.00000
     40      64.7142      0.00000
     41      68.2869      0.00000
     42      68.2869      0.00000
     43      71.2615      0.00000
     44      71.2615      0.00000
     45      72.5447      0.00000
     46      72.5447      0.00000
     47      75.8944      0.00000
     48      75.8944      0.00000
     49      79.6973      0.00000
     50      79.6973      0.00000
     51      80.6750      0.00000
     52      80.6750      0.00000
     53      82.7326      0.00000
     54      82.7326      0.00000
     55      87.5649      0.00000
     56      87.5649      0.00000
     57      89.1263      0.00000
     58      89.1263      0.00000
     59      93.0663      0.00000
     60      93.0663      0.00000
     61      94.0978      0.00000
     62      94.0978      0.00000
     63      96.5106      0.00000
     64      96.5106      0.00000
     65     100.6379      0.00000
     66     100.6379      0.00000
     67     101.8625      0.00000
     68     101.8625      0.00000
     69     104.7741      0.00000
     70     104.7741      0.00000
     71     108.1652      0.00000
     72     108.1652      0.00000
     73     110.0457      0.00000
     74     110.0457      0.00000
     75     110.7395      0.00000
     76     110.7395      0.00000
     77     115.7788      0.00000
     78     115.7788      0.00000
     79     118.1646      0.00000
     80     118.1646      0.00000
     81     120.3150      0.00000
     82     120.3150      0.00000
     83     123.0241      0.00000
     84     123.0241      0.00000
     85     125.5339      0.00000
     86     125.5339      0.00000
     87     127.2126      0.00000
     88     127.2126      0.00000
     89     128.4946      0.00000
     90     128.4946      0.00000
     91     129.0741      0.00000
     92     129.0741      0.00000
     93     130.2859      0.00000
     94     130.2859      0.00000
     95     133.6950      0.00000
     96     133.6950      0.00000
     97     136.2737      0.00000
     98     136.2737      0.00000
     99     138.7019      0.00000
    100     138.7019      0.00000
    101     140.9821      0.00000
    102     140.9821      0.00000
    103     143.1030      0.00000
    104     143.1030      0.00000
    105     145.7978      0.00000
    106     145.7978      0.00000
    107     148.2394      0.00000
    108     148.2394      0.00000
    109     150.6243      0.00000
    110     150.6243      0.00000
    111     154.3558      0.00000
    112     154.3558      0.00000
    113     155.7535      0.00000
    114     155.7535      0.00000
    115     157.2987      0.00000
    116     157.2987      0.00000
    117     159.0295      0.00000
    118     159.0295      0.00000
    119     161.4978      0.00000
    120     161.4978      0.00000
    121     162.2178      0.00000
    122     162.2178      0.00000
    123     164.0965      0.00000
    124     164.0965      0.00000
    125     165.8234      0.00000
    126     165.8234      0.00000
    127     166.4756      0.00000
    128     166.4758      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
  9.440  12.536  -0.000  -0.000   0.000   0.000   0.001  -0.000
 12.536  16.646  -0.000  -0.000   0.000   0.000   0.001  -0.000
 -0.000  -0.000  -3.667  -0.000  -0.000   7.183   0.000   0.000
 -0.000  -0.000  -0.000  -3.668   0.000   0.000   7.185  -0.000
  0.000   0.000  -0.000   0.000  -3.667   0.000  -0.000   7.183
  0.000   0.000   7.183   0.000   0.000 -16.166  -0.000  -0.000
  0.001   0.001   0.000   7.185  -0.000  -0.000 -16.171   0.000
 -0.000  -0.000   0.000  -0.000   7.183  -0.000   0.000 -16.166
 total augmentation occupancy for first ion, spin component:           1
  7.371  -3.243   0.000  -0.046   0.000   0.000  -0.007  -0.000
 -3.243   1.508   0.000   0.029   0.000   0.000   0.004   0.000
  0.000   0.000   1.575  -0.000   0.000   0.128   0.000   0.000
 -0.046   0.029   0.000   1.524  -0.000   0.000   0.126  -0.000
 -0.000   0.000   0.000   0.000   1.575   0.000   0.000   0.128
 -0.000  -0.000   0.128  -0.000  -0.000   0.012  -0.000   0.000
 -0.007   0.004  -0.000   0.126   0.000  -0.000   0.012   0.000
 -0.000   0.000   0.000  -0.000   0.128  -0.000   0.000   0.012


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


    CHARGE:  cpu time    0.0037: real time    0.0037
    FORLOC:  cpu time    0.0005: real time    0.0005
    FORNL :  cpu time    0.0274: real time    0.0274
    STRESS:  cpu time    0.0395: real time    0.0395
    FORCOR:  cpu time    0.0080: real time    0.0080
    FORHAR:  cpu time    0.0016: real time    0.0016
    MIXING:  cpu time    0.0003: real time    0.0003
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    57.32782    57.32782    57.32782
  Ewald    -230.62121  -230.62121  -231.27949    -0.00000     0.00000     0.00000
  Hartree    17.46953    17.46953    19.34083    -0.00000    -0.00000    -0.00000
  E(xc)     -60.79244   -60.79244   -60.74331    -0.00000    -0.00000     0.00000
  Local     -22.75446   -22.75446   -23.57192    -0.00000    -0.00000     0.00000
  n-local   -14.34381   -15.02992   -14.09828    -0.29705    -0.00000     0.00000
  augment    -1.44105    -1.44104    -1.44963     0.00000     0.00000    -0.00000
  Kinetic   251.76452   259.27327   254.47747    -1.86009    -0.00000     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.02023     0.02023     0.00348     0.00000     0.00000     0.00000
  in kB       1.41347     1.41347     0.24333     0.00000     0.00000     0.00000
  external pressure =        1.02 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :       22.93
      direct lattice vectors                 reciprocal lattice vectors
     2.516520035  0.000000000  0.000000000     0.397374146  0.229424070 -0.000000000
    -1.258260018  2.179370280  0.000000000    -0.000000000  0.458848140 -0.000000000
     0.000000000  0.000000000  4.180357041    -0.000000000 -0.000000000  0.239214017

  length of vectors
     2.516520035  2.516520035  4.180357041     0.458848140  0.458848140  0.239214017


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.111E-06 -.794E-07 -.485E+01   -.836E-11 0.486E-11 0.505E+01   -.195E-17 -.403E-17 -.185E+00   -.112E-08 0.648E-09 0.157E-03
   -.111E-06 0.794E-07 0.485E+01   0.836E-11 -.486E-11 -.505E+01   0.165E-16 -.269E-17 0.185E+00   0.112E-08 -.648E-09 -.157E-03
   -.124E-06 0.561E-07 -.485E+01   0.836E-11 -.485E-11 0.505E+01   0.219E-16 -.892E-17 -.185E+00   0.112E-08 -.648E-09 0.157E-03
   0.124E-06 -.561E-07 0.485E+01   -.836E-11 0.485E-11 -.505E+01   0.146E-16 0.185E-16 0.185E+00   -.112E-08 0.648E-09 -.157E-03
 -----------------------------------------------------------------------------------------------
   -.218E-12 -.858E-11 0.811E-11   0.211E-14 -.872E-15 -.355E-14   0.510E-16 0.284E-17 0.278E-16   -.351E-14 0.192E-14 -.990E-14
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      1.45291      0.25999         0.000000      0.000000      0.010440
      1.25826      0.72646      3.92036        -0.000000     -0.000000     -0.010440
      1.25826      0.72646      2.35017        -0.000000      0.000000      0.010440
      0.00000      1.45291      1.83019         0.000000     -0.000000     -0.010440
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -36.12030943 eV

  energy  without entropy=      -36.12030943  energy(sigma->0) =      -36.12030943
  enthalpy is  TOTEN    =       -36.12029512 eV   P V=        0.00001431

 d Force = 0.9406492E-04[ 0.278E-04, 0.160E-03]  d Energy = 0.1254869E-03-0.314E-04
 d Force = 0.1365612E-01[ 0.134E-01, 0.139E-01]  d Ewald  =-0.1412437E+00 0.155E+00


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


    POTLOK:  cpu time    0.0085: real time    0.0085


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


 Conjugate gradient step on ions:
 trial-energy change:   -0.000125  1 .order   -0.000126   -0.000211   -0.000040
  (g-gl).g = 0.141E-03      g.g   = 0.173E-03  gl.gl    = 0.636E-02
 g(Force)  = 0.140E-03   g(Stress)= 0.327E-04 ortho     = 0.318E-04
 gamma     =   0.02215
 trial     =   1.21791
 opt step  =   1.50600  (harmonic =   1.50600) maximal distance =0.00082332
 next E    =   -36.120300   (d E  =  -0.00013)


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


  
 reached required accuracy - stopping structural energy minimisation
     LOOP+:  cpu time    1.3983: real time    1.3983
    4ORBIT:  cpu time    0.0000: real time    0.0000

 total amount of memory used by VASP MPI-rank0    40560. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :        357. kBytes
   fftplans  :       1823. kBytes
   grid      :       3027. kBytes
   one-center:         12. kBytes
   wavefun   :       5341. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):       10.314
                            User time (sec):       10.083
                          System time (sec):        0.231
                         Elapsed time (sec):       10.679
  
                   Maximum memory used (kb):      120788.
                   Average memory used (kb):          N/A
  
                          Minor page faults:        13202
                          Major page faults:            0
                 Voluntary context switches:          568
