 vasp.6.4.2 20Jul23 (build Feb 12 2024 12:37:35) complex                        
  
 executed on             LinuxIFC date 2024.04.11  12:58:16
 running   32 mpi-ranks, on    1 nodes
 distrk:  each k-point on   32 cores,    1 groups
 distr:  one band on NCORE=   8 cores,    4 groups


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


 INCAR:
   SYSTEM = Sb_111
   ICHARG = 11
   ISMEAR = 1
   SIGMA = 0.2
   ENMAX = 340
   IBRION = 2
   ISIF = 2
   NSW = 0
   EDIFF = 0.1E-05
   LREAL = Auto
   ISYM = 0
   LPLANE = .TRUE.
   NCORE = 8
   LSCALU = .FALSE.
   NSIM = 4
   LMAXMIX = 4
   PREC = Accurate
   LCORR = .TRUE.
   LWAVE = .FALSE.
   LCHARG = .FALSE.
   LORBIT = 11

 POTCAR:   PAW_PBE Sb 06Sep2000                   
 POTCAR:   PAW_PBE Sb 06Sep2000                   
   VRHFIN =Sb: s2p3                                                                                 
   LEXCH  = PE                                                                                      
   EATOM  =   149.8037 eV,   11.0103 Ry                                                             
                                                                                                    
   TITEL  = PAW_PBE Sb 06Sep2000                                                                    
   LULTRA =        F    use ultrasoft PP ?                                                          
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                                               
   RPACOR =    2.200    partial core radius                                                         
   POMASS =  121.750; ZVAL   =    5.000    mass and valenz                                          
   RCORE  =    2.300    outmost cutoff radius                                                       
   RWIGS  =    2.980; RWIGS  =    1.577    wigner-seitz radius (au A)                               
   ENMAX  =  172.037; ENMIN  =  129.028 eV                                                          
   ICORE  =        3    local potential                                                             
   LCOR   =        T    correct aug charges                                                         
   LPAW   =        T    paw PP                                                                      
   EAUG   =  380.513                                                                                
   DEXC   =    -.415                                                                                
   RMAX   =    3.515    core radius for proj-oper                                                   
   RAUG   =    1.300    factor for augmentation sphere                                              
   RDEP   =    2.360    radius for radial grids                                                     
   QCUT   =   -3.556; QGAM   =    7.112    optimization parameters                                  
                                                                                                    
   Description                                                                                      
     l     E      TYP  RCUT    TYP  RCUT                                                            
     0   .000     23  2.300                                                                         
     0  1.000     23  2.300                                                                         
     1   .000     23  2.300                                                                         
     1   .000     23  2.300                                                                         
     2   .000     23  2.300                                                                         
     3  -.100     23  2.300                                                                         
  local pseudopotential read in
  partial core-charges 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
  non local Contribution for L=           2  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           5
   number of lm-projection operators is LMMAX =          13
 
 -----------------------------------------------------------------------------
|                                                                             |
|               ----> ADVICE to this user running VASP <----                  |
|                                                                             |
|     You have a (more or less) 'small supercell' and for smaller cells       |
|     it is recommended to use the reciprocal-space projection scheme!        |
|     The real-space optimization is not efficient for small cells and it     |
|     is also less accurate ...                                               |
|     Therefore, set LREAL=.FALSE. in the INCAR file.                         |
|                                                                             |
 -----------------------------------------------------------------------------

 Optimization of the real space projectors (new method)

 maximal supplied QI-value         = 16.25
 optimisation between [QCUT,QGAM] = [  9.43, 18.85] = [ 24.88, 99.52] Ry 
 Optimized for a Real-space Cutoff    1.45 Angstroem

   l    n(q)    QCUT    max X(q) W(low)/X(q) W(high)/X(q)  e(spline) 
   0      8     9.426     8.128    0.17E-04    0.15E-05    0.50E-08
   0      8     9.426    11.832    0.15E-03    0.17E-03    0.70E-07
   1      8     9.426     6.307    0.26E-04    0.43E-04    0.22E-07
   1      8     9.426    94.176    0.19E-03    0.17E-03    0.82E-07
   2      7     9.426     6.955    0.12E-03    0.14E-03    0.43E-07
 PAW_PBE Sb 06Sep2000                   :
 energy of atom  1       EATOM= -149.8037
 kinetic energy error for atom=    0.0014 (will be added to EATOM!!)
 
 
 POSCAR: Sb_111
  positions in direct lattice
  velocities in cartesian coordinates
 exchange correlation table for  LEXCH =        8
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000
 


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


 ion  position               nearest neighbor table
   1  0.000  0.000  0.000-   2 2.89   2 2.89   2 2.89
   2  0.667  0.667  0.082-   1 2.89   1 2.89   1 2.89
 

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


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

                                     Primitive cell                                     

  volume of cell :     294.1103

  direct lattice vectors                    reciprocal lattice vectors
     4.120736017  0.000000000  0.000000000     0.242675094 -0.140108531  0.000000000
     2.060368009  3.568662073  0.000000000     0.000000000  0.280217062  0.000000000
     0.000000000  0.000000000 20.000000000     0.000000000  0.000000000  0.050000000

  length of vectors
     4.120736017  4.120736017 20.000000000     0.280217062  0.280217062  0.050000000

  position of ions in fractional coordinates (direct lattice)
     0.000000000  0.000000000  0.000000000
     0.666707954  0.666584092  0.082269502

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

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

 
 
 KPOINTS: kpoints for bandstructure G-K-M-G       

Interpolating k-points between supplied coordinates.

 Line segments in fractional coordinates (reciprocal lattice):
    0.500000  0.500000  0.000000  ...  0.000000  0.000000  0.000000
    0.000000  0.000000  0.000000  ...  0.666667  0.333333  0.000000
    0.666667  0.333333  0.000000  ...  0.500000  0.500000  0.000000

 Generated    32 points on each line segment, for a total of     96 k-points:

 Following reciprocal coordinates:
            Coordinates               Weight
  0.500000  0.500000  0.000000      0.010417
  0.483871  0.483871  0.000000      0.010417
  0.467742  0.467742  0.000000      0.010417
  0.451613  0.451613  0.000000      0.010417
  0.435484  0.435484  0.000000      0.010417
  0.419355  0.419355  0.000000      0.010417
  0.403226  0.403226  0.000000      0.010417
  0.387097  0.387097  0.000000      0.010417
  0.370968  0.370968  0.000000      0.010417
  0.354839  0.354839  0.000000      0.010417
  0.338710  0.338710  0.000000      0.010417
  0.322581  0.322581  0.000000      0.010417
  0.306452  0.306452  0.000000      0.010417
  0.290323  0.290323  0.000000      0.010417
  0.274194  0.274194  0.000000      0.010417
  0.258065  0.258065  0.000000      0.010417
  0.241935  0.241935  0.000000      0.010417
  0.225806  0.225806  0.000000      0.010417
  0.209677  0.209677  0.000000      0.010417
  0.193548  0.193548  0.000000      0.010417
  0.177419  0.177419  0.000000      0.010417
  0.161290  0.161290  0.000000      0.010417
  0.145161  0.145161  0.000000      0.010417
  0.129032  0.129032  0.000000      0.010417
  0.112903  0.112903  0.000000      0.010417
  0.096774  0.096774  0.000000      0.010417
  0.080645  0.080645  0.000000      0.010417
  0.064516  0.064516  0.000000      0.010417
  0.048387  0.048387  0.000000      0.010417
  0.032258  0.032258  0.000000      0.010417
  0.016129  0.016129  0.000000      0.010417
  0.000000  0.000000  0.000000      0.010417
  0.000000  0.000000  0.000000      0.010417
  0.021505  0.010753  0.000000      0.010417
  0.043011  0.021505  0.000000      0.010417
  0.064516  0.032258  0.000000      0.010417
  0.086021  0.043011  0.000000      0.010417
  0.107527  0.053763  0.000000      0.010417
  0.129032  0.064516  0.000000      0.010417
  0.150538  0.075269  0.000000      0.010417
  0.172043  0.086022  0.000000      0.010417
  0.193548  0.096774  0.000000      0.010417
  0.215054  0.107527  0.000000      0.010417
  0.236559  0.118280  0.000000      0.010417
  0.258064  0.129032  0.000000      0.010417
  0.279570  0.139785  0.000000      0.010417
  0.301075  0.150538  0.000000      0.010417
  0.322581  0.161290  0.000000      0.010417
  0.344086  0.172043  0.000000      0.010417
  0.365591  0.182796  0.000000      0.010417
  0.387097  0.193548  0.000000      0.010417
  0.408602  0.204301  0.000000      0.010417
  0.430107  0.215054  0.000000      0.010417
  0.451613  0.225806  0.000000      0.010417
  0.473118  0.236559  0.000000      0.010417
  0.494624  0.247312  0.000000      0.010417
  0.516129  0.258065  0.000000      0.010417
  0.537634  0.268817  0.000000      0.010417
  0.559140  0.279570  0.000000      0.010417
  0.580645  0.290323  0.000000      0.010417
  0.602150  0.301075  0.000000      0.010417
  0.623656  0.311828  0.000000      0.010417
  0.645161  0.322581  0.000000      0.010417
  0.666667  0.333333  0.000000      0.010417
  0.666667  0.333333  0.000000      0.010417
  0.661290  0.338710  0.000000      0.010417
  0.655914  0.344086  0.000000      0.010417
  0.650538  0.349462  0.000000      0.010417
  0.645161  0.354839  0.000000      0.010417
  0.639785  0.360215  0.000000      0.010417
  0.634409  0.365591  0.000000      0.010417
  0.629032  0.370968  0.000000      0.010417
  0.623656  0.376344  0.000000      0.010417
  0.618280  0.381720  0.000000      0.010417
  0.612903  0.387097  0.000000      0.010417
  0.607527  0.392473  0.000000      0.010417
  0.602150  0.397849  0.000000      0.010417
  0.596774  0.403226  0.000000      0.010417
  0.591398  0.408602  0.000000      0.010417
  0.586021  0.413978  0.000000      0.010417
  0.580645  0.419355  0.000000      0.010417
  0.575269  0.424731  0.000000      0.010417
  0.569892  0.430108  0.000000      0.010417
  0.564516  0.435484  0.000000      0.010417
  0.559140  0.440860  0.000000      0.010417
  0.553763  0.446237  0.000000      0.010417
  0.548387  0.451613  0.000000      0.010417
  0.543011  0.456989  0.000000      0.010417
  0.537634  0.462366  0.000000      0.010417
  0.532258  0.467742  0.000000      0.010417
  0.526882  0.473118  0.000000      0.010417
  0.521505  0.478495  0.000000      0.010417
  0.516129  0.483871  0.000000      0.010417
  0.510753  0.489247  0.000000      0.010417
  0.505376  0.494624  0.000000      0.010417
  0.500000  0.500000  0.000000      0.010417

 Following cartesian coordinates:
            Coordinates               Weight
  0.121338  0.070054  0.000000      0.010417
  0.117423  0.067794  0.000000      0.010417
  0.113509  0.065535  0.000000      0.010417
  0.109595  0.063275  0.000000      0.010417
  0.105681  0.061015  0.000000      0.010417
  0.101767  0.058755  0.000000      0.010417
  0.097853  0.056495  0.000000      0.010417
  0.093939  0.054236  0.000000      0.010417
  0.090025  0.051976  0.000000      0.010417
  0.086111  0.049716  0.000000      0.010417
  0.082196  0.047456  0.000000      0.010417
  0.078282  0.045196  0.000000      0.010417
  0.074368  0.042936  0.000000      0.010417
  0.070454  0.040677  0.000000      0.010417
  0.066540  0.038417  0.000000      0.010417
  0.062626  0.036157  0.000000      0.010417
  0.058712  0.033897  0.000000      0.010417
  0.054798  0.031637  0.000000      0.010417
  0.050883  0.029378  0.000000      0.010417
  0.046969  0.027118  0.000000      0.010417
  0.043055  0.024858  0.000000      0.010417
  0.039141  0.022598  0.000000      0.010417
  0.035227  0.020338  0.000000      0.010417
  0.031313  0.018079  0.000000      0.010417
  0.027399  0.015819  0.000000      0.010417
  0.023485  0.013559  0.000000      0.010417
  0.019571  0.011299  0.000000      0.010417
  0.015656  0.009039  0.000000      0.010417
  0.011742  0.006779  0.000000      0.010417
  0.007828  0.004520  0.000000      0.010417
  0.003914  0.002260  0.000000      0.010417
  0.000000  0.000000  0.000000      0.010417
  0.000000  0.000000  0.000000      0.010417
  0.005219  0.000000  0.000000      0.010417
  0.010438  0.000000  0.000000      0.010417
  0.015656  0.000000  0.000000      0.010417
  0.020875  0.000000  0.000000      0.010417
  0.026094  0.000000  0.000000      0.010417
  0.031313  0.000000  0.000000      0.010417
  0.036532  0.000000  0.000000      0.010417
  0.041751  0.000000  0.000000      0.010417
  0.046969  0.000000  0.000000      0.010417
  0.052188  0.000000  0.000000      0.010417
  0.057407  0.000000  0.000000      0.010417
  0.062626  0.000000  0.000000      0.010417
  0.067845  0.000000  0.000000      0.010417
  0.073063  0.000000  0.000000      0.010417
  0.078282  0.000000  0.000000      0.010417
  0.083501  0.000000  0.000000      0.010417
  0.088720  0.000000  0.000000      0.010417
  0.093939  0.000000  0.000000      0.010417
  0.099158  0.000000  0.000000      0.010417
  0.104376  0.000000  0.000000      0.010417
  0.109595  0.000000  0.000000      0.010417
  0.114814  0.000000  0.000000      0.010417
  0.120033  0.000000  0.000000      0.010417
  0.125252  0.000000  0.000000      0.010417
  0.130470  0.000000  0.000000      0.010417
  0.135689  0.000000  0.000000      0.010417
  0.140908  0.000000  0.000000      0.010417
  0.146127  0.000000  0.000000      0.010417
  0.151346  0.000000  0.000000      0.010417
  0.156565  0.000000  0.000000      0.010417
  0.161783  0.000000  0.000000      0.010417
  0.161783  0.000000  0.000000      0.010417
  0.160479  0.002260  0.000000      0.010417
  0.159174  0.004520  0.000000      0.010417
  0.157869  0.006779  0.000000      0.010417
  0.156565  0.009039  0.000000      0.010417
  0.155260  0.011299  0.000000      0.010417
  0.153955  0.013559  0.000000      0.010417
  0.152650  0.015819  0.000000      0.010417
  0.151346  0.018079  0.000000      0.010417
  0.150041  0.020338  0.000000      0.010417
  0.148736  0.022598  0.000000      0.010417
  0.147432  0.024858  0.000000      0.010417
  0.146127  0.027118  0.000000      0.010417
  0.144822  0.029378  0.000000      0.010417
  0.143518  0.031637  0.000000      0.010417
  0.142213  0.033897  0.000000      0.010417
  0.140908  0.036157  0.000000      0.010417
  0.139603  0.038417  0.000000      0.010417
  0.138299  0.040677  0.000000      0.010417
  0.136994  0.042936  0.000000      0.010417
  0.135689  0.045196  0.000000      0.010417
  0.134385  0.047456  0.000000      0.010417
  0.133080  0.049716  0.000000      0.010417
  0.131775  0.051976  0.000000      0.010417
  0.130470  0.054236  0.000000      0.010417
  0.129166  0.056495  0.000000      0.010417
  0.127861  0.058755  0.000000      0.010417
  0.126556  0.061015  0.000000      0.010417
  0.125252  0.063275  0.000000      0.010417
  0.123947  0.065535  0.000000      0.010417
  0.122642  0.067794  0.000000      0.010417
  0.121338  0.070054  0.000000      0.010417
 


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




 Dimension of arrays:
   k-points           NKPTS =     96   k-points in BZ     NKDIM =     96   number of bands    NBANDS=     12
   number of dos      NEDOS =    301   number of ions     NIONS =      2
   non local maximal  LDIM  =      5   non local SUM 2l+1 LMDIM =     13
   total plane-waves  NPLWV =  94080
   max r-space proj   IRMAX =   4166   max aug-charges    IRDMAX=  17950
   dimension x,y,z NGX =    28 NGY =   28 NGZ =  120
   dimension x,y,z NGXF=    56 NGYF=   56 NGZF=  240
   support grid    NGXF=    56 NGYF=   56 NGZF=  240
   ions per type =               2
   NGX,Y,Z   is equivalent  to a cutoff of  11.30, 11.30,  9.97 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  22.59, 22.59, 19.95 a.u.

 SYSTEM =  Sb_111                                  
 POSCAR =  Sb_111                                  

 Startparameter for this run:
   NWRITE =      2    write-flag & timer
   PREC   = accura    normal or accurate (medium, high low for compatibility)
   ISTART =      1    job   : 0-new  1-cont  2-samecut
   ICHARG =     11    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  =  340.0 eV  24.99 Ry    5.00 a.u.   6.20  6.20 30.07*2*pi/ulx,y,z
   ENINI  =  340.0     initial cutoff
   ENAUG  =  380.5 eV  augmentation charge cutoff
   NELM   =     60;   NELMIN=  2; NELMDL=  0     # of ELM steps 
   EDIFF  = 0.1E-05   stopping-criterion for ELM
   LREAL  =      T    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     =    4 max onsite mixed and CHGCAR
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   ROPT   =   -0.00025
 Ionic relaxation
   EDIFFG = 0.1E-04   stopping-criterion for IOM
   NSW    =      0    number of steps for IOM
   NBLOCK =      1;   KBLOCK =      1    inner block; outer block 
   IBRION =     -1    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      1    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      2    stress and relaxation
   IWAVPR =     10    prediction:  0-non 1-charg 2-wave 3-comb
   ISYM   =      0    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

   POTIM  = 0.5000    time-step for ionic-motion
   TEIN   =    0.0    initial temperature
   TEBEG  =    0.0;   TEEND  =   0.0 temperature during run
   SMASS  =  -3.00    Nose mass-parameter (am)
   estimated Nose-frequenzy (Omega)   =  0.10E-29 period in steps = 0.13E+47 mass=  -0.388E-27a.u.
   SCALEE = 1.0000    scale energy and forces
   NPACO  =    256;   APACO  = 10.0  distance and # of slots for P.C.
   PSTRESS=    0.0 pullay stress

  Mass of Ions in am
   POMASS = 121.75
  Ionic Valenz
   ZVAL   =   5.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00
  virtual crystal weights 
   VCA    =   1.00
   NELECT =      10.0000    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;   METHOD = LEGACY      
   ISMEAR =     1;   SIGMA  =   0.20  broadening in eV -4-tet -1-fermi 0-gaus

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

 Intra band minimization:
   WEIMIN = 0.0000     energy-eigenvalue tresh-hold
   EBREAK =  0.21E-07  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =     147.06       992.38
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.530361  1.002237  3.827082  0.281283
  Thomas-Fermi vector in A             =   1.552886
 
 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       =     11    0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes


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

 Exchange correlation treatment:
   GGA     =    --    GGA type
   LEXCH   =     8    internal setting for exchange type
   LIBXC   =     F    Libxc                    
   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
   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
 
  Optional k-point grid parameters
   LKPOINTS_OPT  =     F    use optional k-point grid
   KPOINTS_OPT_MODE=     1    mode for optional k-point grid
 
 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
   LBONE     =     F  B-component reconstruction in AE one-centre
   LVGVCALC  =     T  calculate vGv susceptibility
   LVGVAPPL  =     F  apply vGv susceptibility instead of pGv for G=0

 Random number generation:
   RANDOM_GENERATOR = DEFAULT
   PCG_SEED         = not used


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


 Static calculation
 charge density and potential remain constant 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
 no mixing
 using additional bands            7
 real space projection scheme for non local part
 use partial core corrections
 calculate Harris-corrections to forces 
   (improved forces if not selfconsistent)
 use gradient corrections 
 WARNING: stress and forces are not correct
  (second derivative of E(xc) not defined)
 use of overlap-Matrix (Vanderbilt PP)
 Methfessel and Paxton  Order N= 1 SIGMA  =   0.20


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


  energy-cutoff  :      340.00
  volume of cell :      294.11
      direct lattice vectors                 reciprocal lattice vectors
     4.120736017  0.000000000  0.000000000     0.242675094 -0.140108531  0.000000000
     2.060368009  3.568662073  0.000000000     0.000000000  0.280217062  0.000000000
     0.000000000  0.000000000 20.000000000     0.000000000  0.000000000  0.050000000

  length of vectors
     4.120736017  4.120736017 20.000000000     0.280217062  0.280217062  0.050000000


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      340.00
  volume of cell :      294.11
      direct lattice vectors                 reciprocal lattice vectors
     4.120736017  0.000000000  0.000000000     0.242675094 -0.140108531  0.000000000
     2.060368009  3.568662073  0.000000000     0.000000000  0.280217062  0.000000000
     0.000000000  0.000000000 20.000000000     0.000000000  0.000000000  0.050000000

  length of vectors

 
 k-points in units of 2pi/SCALE and weight: kpoints for bandstructure G-K-M-G       
   0.12133755  0.07005427  0.00000000       0.010
   0.11742343  0.06779445  0.00000000       0.010
   0.11350932  0.06553464  0.00000000       0.010
   0.10959520  0.06327482  0.00000000       0.010
   0.10568109  0.06101501  0.00000000       0.010
   0.10176697  0.05875519  0.00000000       0.010
   0.09785286  0.05649538  0.00000000       0.010
   0.09393875  0.05423556  0.00000000       0.010
   0.09002463  0.05197575  0.00000000       0.010
   0.08611052  0.04971593  0.00000000       0.010
   0.08219640  0.04745612  0.00000000       0.010
   0.07828229  0.04519630  0.00000000       0.010
   0.07436817  0.04293649  0.00000000       0.010
   0.07045406  0.04067667  0.00000000       0.010
   0.06653995  0.03841686  0.00000000       0.010
   0.06262583  0.03615704  0.00000000       0.010
   0.05871172  0.03389723  0.00000000       0.010
   0.05479760  0.03163741  0.00000000       0.010
   0.05088349  0.02937760  0.00000000       0.010
   0.04696937  0.02711778  0.00000000       0.010
   0.04305526  0.02485797  0.00000000       0.010
   0.03914114  0.02259815  0.00000000       0.010
   0.03522703  0.02033834  0.00000000       0.010
   0.03131292  0.01807852  0.00000000       0.010
   0.02739880  0.01581871  0.00000000       0.010
   0.02348469  0.01355889  0.00000000       0.010
   0.01957057  0.01129908  0.00000000       0.010
   0.01565646  0.00903926  0.00000000       0.010
   0.01174234  0.00677945  0.00000000       0.010
   0.00782823  0.00451963  0.00000000       0.010
   0.00391411  0.00225982  0.00000000       0.010
   0.00000000  0.00000000  0.00000000       0.010
   0.00000000  0.00000000  0.00000000       0.010
   0.00521882  0.00000000  0.00000000       0.010
   0.01043764  0.00000000  0.00000000       0.010
   0.01565646  0.00000000  0.00000000       0.010
   0.02087527  0.00000000  0.00000000       0.010
   0.02609409  0.00000000  0.00000000       0.010
   0.03131291  0.00000000  0.00000000       0.010
   0.03653173  0.00000000  0.00000000       0.010
   0.04175055  0.00000000  0.00000000       0.010
   0.04696937  0.00000000  0.00000000       0.010
   0.05218819  0.00000000  0.00000000       0.010
   0.05740701  0.00000000  0.00000000       0.010
   0.06262582  0.00000000  0.00000000       0.010
   0.06784464  0.00000000  0.00000000       0.010
   0.07306346  0.00000000  0.00000000       0.010
   0.07828228  0.00000000  0.00000000       0.010
   0.08350110  0.00000000  0.00000000       0.010
   0.08871992  0.00000000  0.00000000       0.010
   0.09393874  0.00000000  0.00000000       0.010
   0.09915756  0.00000001  0.00000000       0.010
   0.10437637  0.00000001  0.00000000       0.010
   0.10959519  0.00000001  0.00000000       0.010
   0.11481401  0.00000001  0.00000000       0.010
   0.12003283  0.00000001  0.00000000       0.010
   0.12525165  0.00000001  0.00000000       0.010
   0.13047047  0.00000001  0.00000000       0.010
   0.13568929  0.00000001  0.00000000       0.010
   0.14090810  0.00000001  0.00000000       0.010
   0.14612692  0.00000001  0.00000000       0.010
   0.15134574  0.00000001  0.00000000       0.010
   0.15656456  0.00000001  0.00000000       0.010
   0.16178338  0.00000001  0.00000000       0.010
   0.16178338  0.00000001  0.00000000       0.010
   0.16047868  0.00225982  0.00000000       0.010
   0.15917397  0.00451964  0.00000000       0.010
   0.15786927  0.00677945  0.00000000       0.010
   0.15656456  0.00903927  0.00000000       0.010
   0.15525986  0.01129908  0.00000000       0.010
   0.15395515  0.01355890  0.00000000       0.010
   0.15265045  0.01581871  0.00000000       0.010
   0.15134575  0.01807853  0.00000000       0.010
   0.15004104  0.02033834  0.00000000       0.010
   0.14873634  0.02259816  0.00000000       0.010
   0.14743163  0.02485797  0.00000000       0.010
   0.14612693  0.02711779  0.00000000       0.010
   0.14482222  0.02937760  0.00000000       0.010
   0.14351752  0.03163741  0.00000000       0.010
   0.14221282  0.03389723  0.00000000       0.010
   0.14090811  0.03615704  0.00000000       0.010
   0.13960341  0.03841686  0.00000000       0.010
   0.13829870  0.04067667  0.00000000       0.010
   0.13699400  0.04293649  0.00000000       0.010
   0.13568929  0.04519630  0.00000000       0.010
   0.13438459  0.04745612  0.00000000       0.010
   0.13307989  0.04971593  0.00000000       0.010
   0.13177518  0.05197575  0.00000000       0.010
   0.13047048  0.05423556  0.00000000       0.010
   0.12916577  0.05649538  0.00000000       0.010
   0.12786107  0.05875519  0.00000000       0.010
   0.12655636  0.06101501  0.00000000       0.010
   0.12525166  0.06327482  0.00000000       0.010
   0.12394696  0.06553464  0.00000000       0.010
   0.12264225  0.06779445  0.00000000       0.010
   0.12133755  0.07005427  0.00000000       0.010
 
 k-points in reciprocal lattice and weights: kpoints for bandstructure G-K-M-G       
   0.50000000  0.50000000  0.00000000       0.010
   0.48387097  0.48387097  0.00000000       0.010
   0.46774194  0.46774194  0.00000000       0.010
   0.45161290  0.45161290  0.00000000       0.010
   0.43548387  0.43548387  0.00000000       0.010
   0.41935484  0.41935484  0.00000000       0.010
   0.40322581  0.40322581  0.00000000       0.010
   0.38709677  0.38709677  0.00000000       0.010
   0.37096774  0.37096774  0.00000000       0.010
   0.35483871  0.35483871  0.00000000       0.010
   0.33870968  0.33870968  0.00000000       0.010
   0.32258065  0.32258065  0.00000000       0.010
   0.30645161  0.30645161  0.00000000       0.010
   0.29032258  0.29032258  0.00000000       0.010
   0.27419355  0.27419355  0.00000000       0.010
   0.25806452  0.25806452  0.00000000       0.010
   0.24193548  0.24193548  0.00000000       0.010
   0.22580645  0.22580645  0.00000000       0.010
   0.20967742  0.20967742  0.00000000       0.010
   0.19354839  0.19354839  0.00000000       0.010
   0.17741935  0.17741935  0.00000000       0.010
   0.16129032  0.16129032  0.00000000       0.010
   0.14516129  0.14516129  0.00000000       0.010
   0.12903226  0.12903226  0.00000000       0.010
   0.11290323  0.11290323  0.00000000       0.010
   0.09677419  0.09677419  0.00000000       0.010
   0.08064516  0.08064516  0.00000000       0.010
   0.06451613  0.06451613  0.00000000       0.010
   0.04838710  0.04838710  0.00000000       0.010
   0.03225806  0.03225806  0.00000000       0.010
   0.01612903  0.01612903  0.00000000       0.010
   0.00000000  0.00000000  0.00000000       0.010
   0.00000000  0.00000000  0.00000000       0.010
   0.02150537  0.01075269  0.00000000       0.010
   0.04301075  0.02150538  0.00000000       0.010
   0.06451612  0.03225806  0.00000000       0.010
   0.08602150  0.04301075  0.00000000       0.010
   0.10752687  0.05376344  0.00000000       0.010
   0.12903225  0.06451613  0.00000000       0.010
   0.15053762  0.07526882  0.00000000       0.010
   0.17204299  0.08602150  0.00000000       0.010
   0.19354837  0.09677419  0.00000000       0.010
   0.21505374  0.10752688  0.00000000       0.010
   0.23655912  0.11827957  0.00000000       0.010
   0.25806449  0.12903226  0.00000000       0.010
   0.27956986  0.13978494  0.00000000       0.010
   0.30107524  0.15053763  0.00000000       0.010
   0.32258061  0.16129032  0.00000000       0.010
   0.34408599  0.17204301  0.00000000       0.010
   0.36559136  0.18279570  0.00000000       0.010
   0.38709674  0.19354839  0.00000000       0.010
   0.40860211  0.20430107  0.00000000       0.010
   0.43010748  0.21505376  0.00000000       0.010
   0.45161286  0.22580645  0.00000000       0.010
   0.47311823  0.23655914  0.00000000       0.010
   0.49462361  0.24731183  0.00000000       0.010
   0.51612898  0.25806451  0.00000000       0.010
   0.53763435  0.26881720  0.00000000       0.010
   0.55913973  0.27956989  0.00000000       0.010
   0.58064510  0.29032258  0.00000000       0.010
   0.60215048  0.30107527  0.00000000       0.010
   0.62365585  0.31182795  0.00000000       0.010
   0.64516123  0.32258064  0.00000000       0.010
   0.66666660  0.33333333  0.00000000       0.010
   0.66666660  0.33333333  0.00000000       0.010
   0.66129026  0.33870967  0.00000000       0.010
   0.65591392  0.34408602  0.00000000       0.010
   0.65053757  0.34946236  0.00000000       0.010
   0.64516123  0.35483871  0.00000000       0.010
   0.63978489  0.36021505  0.00000000       0.010
   0.63440855  0.36559140  0.00000000       0.010
   0.62903221  0.37096774  0.00000000       0.010
   0.62365586  0.37634408  0.00000000       0.010
   0.61827952  0.38172043  0.00000000       0.010
   0.61290318  0.38709677  0.00000000       0.010
   0.60752684  0.39247312  0.00000000       0.010
   0.60215050  0.39784946  0.00000000       0.010
   0.59677415  0.40322580  0.00000000       0.010
   0.59139781  0.40860215  0.00000000       0.010
   0.58602147  0.41397849  0.00000000       0.010
   0.58064513  0.41935484  0.00000000       0.010
   0.57526879  0.42473118  0.00000000       0.010
   0.56989245  0.43010753  0.00000000       0.010
   0.56451610  0.43548387  0.00000000       0.010
   0.55913976  0.44086021  0.00000000       0.010
   0.55376342  0.44623656  0.00000000       0.010
   0.54838708  0.45161290  0.00000000       0.010
   0.54301074  0.45698925  0.00000000       0.010
   0.53763439  0.46236559  0.00000000       0.010
   0.53225805  0.46774193  0.00000000       0.010
   0.52688171  0.47311828  0.00000000       0.010
   0.52150537  0.47849462  0.00000000       0.010
   0.51612903  0.48387097  0.00000000       0.010
   0.51075268  0.48924731  0.00000000       0.010
   0.50537634  0.49462366  0.00000000       0.010
   0.50000000  0.50000000  0.00000000       0.010
 
 position of ions in fractional coordinates (direct lattice) 
   0.00000000  0.00000000  0.00000000
   0.66670795  0.66658409  0.08226950
 
 position of ions in cartesian coordinates  (Angst):
   0.00000000  0.00000000  0.00000000
   4.12073602  2.37881337  1.64539003
 


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


 k-point   1 :   0.5000 0.5000 0.0000  plane waves:    4180
 k-point   2 :   0.4839 0.4839 0.0000  plane waves:    4188
 k-point   3 :   0.4677 0.4677 0.0000  plane waves:    4196
 k-point   4 :   0.4516 0.4516 0.0000  plane waves:    4184
 k-point   5 :   0.4355 0.4355 0.0000  plane waves:    4184
 k-point   6 :   0.4194 0.4194 0.0000  plane waves:    4198
 k-point   7 :   0.4032 0.4032 0.0000  plane waves:    4204
 k-point   8 :   0.3871 0.3871 0.0000  plane waves:    4188
 k-point   9 :   0.3710 0.3710 0.0000  plane waves:    4180
 k-point  10 :   0.3548 0.3548 0.0000  plane waves:    4191
 k-point  11 :   0.3387 0.3387 0.0000  plane waves:    4181
 k-point  12 :   0.3226 0.3226 0.0000  plane waves:    4191
 k-point  13 :   0.3065 0.3065 0.0000  plane waves:    4181
 k-point  14 :   0.2903 0.2903 0.0000  plane waves:    4183
 k-point  15 :   0.2742 0.2742 0.0000  plane waves:    4179
 k-point  16 :   0.2581 0.2581 0.0000  plane waves:    4179
 k-point  17 :   0.2419 0.2419 0.0000  plane waves:    4171
 k-point  18 :   0.2258 0.2258 0.0000  plane waves:    4173
 k-point  19 :   0.2097 0.2097 0.0000  plane waves:    4175
 k-point  20 :   0.1935 0.1935 0.0000  plane waves:    4175
 k-point  21 :   0.1774 0.1774 0.0000  plane waves:    4179
 k-point  22 :   0.1613 0.1613 0.0000  plane waves:    4187
 k-point  23 :   0.1452 0.1452 0.0000  plane waves:    4171
 k-point  24 :   0.1290 0.1290 0.0000  plane waves:    4179
 k-point  25 :   0.1129 0.1129 0.0000  plane waves:    4177
 k-point  26 :   0.0968 0.0968 0.0000  plane waves:    4183
 k-point  27 :   0.0806 0.0806 0.0000  plane waves:    4187
 k-point  28 :   0.0645 0.0645 0.0000  plane waves:    4203
 k-point  29 :   0.0484 0.0484 0.0000  plane waves:    4217
 k-point  30 :   0.0323 0.0323 0.0000  plane waves:    4203
 k-point  31 :   0.0161 0.0161 0.0000  plane waves:    4205
 k-point  32 :   0.0000 0.0000 0.0000  plane waves:    4189
 k-point  33 :   0.0000 0.0000 0.0000  plane waves:    4189
 k-point  34 :   0.0215 0.0108 0.0000  plane waves:    4207
 k-point  35 :   0.0430 0.0215 0.0000  plane waves:    4211
 k-point  36 :   0.0645 0.0323 0.0000  plane waves:    4211
 k-point  37 :   0.0860 0.0430 0.0000  plane waves:    4185
 k-point  38 :   0.1075 0.0538 0.0000  plane waves:    4181
 k-point  39 :   0.1290 0.0645 0.0000  plane waves:    4175
 k-point  40 :   0.1505 0.0753 0.0000  plane waves:    4175
 k-point  41 :   0.1720 0.0860 0.0000  plane waves:    4163
 k-point  42 :   0.1935 0.0968 0.0000  plane waves:    4171
 k-point  43 :   0.2151 0.1075 0.0000  plane waves:    4162
 k-point  44 :   0.2366 0.1183 0.0000  plane waves:    4162
 k-point  45 :   0.2581 0.1290 0.0000  plane waves:    4166
 k-point  46 :   0.2796 0.1398 0.0000  plane waves:    4170
 k-point  47 :   0.3011 0.1505 0.0000  plane waves:    4170
 k-point  48 :   0.3226 0.1613 0.0000  plane waves:    4178
 k-point  49 :   0.3441 0.1720 0.0000  plane waves:    4178
 k-point  50 :   0.3656 0.1828 0.0000  plane waves:    4188
 k-point  51 :   0.3871 0.1935 0.0000  plane waves:    4178
 k-point  52 :   0.4086 0.2043 0.0000  plane waves:    4174
 k-point  53 :   0.4301 0.2151 0.0000  plane waves:    4178
 k-point  54 :   0.4516 0.2258 0.0000  plane waves:    4184
 k-point  55 :   0.4731 0.2366 0.0000  plane waves:    4188
 k-point  56 :   0.4946 0.2473 0.0000  plane waves:    4178
 k-point  57 :   0.5161 0.2581 0.0000  plane waves:    4174
 k-point  58 :   0.5376 0.2688 0.0000  plane waves:    4180
 k-point  59 :   0.5591 0.2796 0.0000  plane waves:    4182
 k-point  60 :   0.5806 0.2903 0.0000  plane waves:    4178
 k-point  61 :   0.6022 0.3011 0.0000  plane waves:    4174
 k-point  62 :   0.6237 0.3118 0.0000  plane waves:    4182
 k-point  63 :   0.6452 0.3226 0.0000  plane waves:    4194
 k-point  64 :   0.6667 0.3333 0.0000  plane waves:    4182
 k-point  65 :   0.6667 0.3333 0.0000  plane waves:    4182
 k-point  66 :   0.6613 0.3387 0.0000  plane waves:    4186
 k-point  67 :   0.6559 0.3441 0.0000  plane waves:    4190
 k-point  68 :   0.6505 0.3495 0.0000  plane waves:    4194
 k-point  69 :   0.6452 0.3548 0.0000  plane waves:    4190
 k-point  70 :   0.6398 0.3602 0.0000  plane waves:    4190
 k-point  71 :   0.6344 0.3656 0.0000  plane waves:    4192
 k-point  72 :   0.6290 0.3710 0.0000  plane waves:    4184
 k-point  73 :   0.6237 0.3763 0.0000  plane waves:    4188
 k-point  74 :   0.6183 0.3817 0.0000  plane waves:    4198
 k-point  75 :   0.6129 0.3871 0.0000  plane waves:    4190
 k-point  76 :   0.6075 0.3925 0.0000  plane waves:    4198
 k-point  77 :   0.6022 0.3978 0.0000  plane waves:    4194
 k-point  78 :   0.5968 0.4032 0.0000  plane waves:    4192
 k-point  79 :   0.5914 0.4086 0.0000  plane waves:    4200
 k-point  80 :   0.5860 0.4140 0.0000  plane waves:    4188
 k-point  81 :   0.5806 0.4194 0.0000  plane waves:    4190
 k-point  82 :   0.5753 0.4247 0.0000  plane waves:    4194
 k-point  83 :   0.5699 0.4301 0.0000  plane waves:    4186
 k-point  84 :   0.5645 0.4355 0.0000  plane waves:    4192
 k-point  85 :   0.5591 0.4409 0.0000  plane waves:    4192
 k-point  86 :   0.5538 0.4462 0.0000  plane waves:    4196
 k-point  87 :   0.5484 0.4516 0.0000  plane waves:    4200
 k-point  88 :   0.5430 0.4570 0.0000  plane waves:    4204
 k-point  89 :   0.5376 0.4624 0.0000  plane waves:    4208
 k-point  90 :   0.5323 0.4677 0.0000  plane waves:    4204
 k-point  91 :   0.5269 0.4731 0.0000  plane waves:    4196
 k-point  92 :   0.5215 0.4785 0.0000  plane waves:    4194
 k-point  93 :   0.5161 0.4839 0.0000  plane waves:    4196
 k-point  94 :   0.5108 0.4892 0.0000  plane waves:    4192
 k-point  95 :   0.5054 0.4946 0.0000  plane waves:    4188
 k-point  96 :   0.5000 0.5000 0.0000  plane waves:    4180

 maximum and minimum number of plane-waves per node :       536      512

 maximum number of plane-waves:      4217
 maximum index in each direction: 
   IXMAX=    6   IYMAX=    6   IZMAX=   30
   IXMIN=   -6   IYMIN=   -6   IZMIN=  -30


 real space projection operators:
  total allocation   :        817.07 KBytes
  max/ min on nodes  :        122.18         81.35


 parallel 3D FFT for wavefunctions:
    minimum data exchange during FFTs selected (reduces bandwidth)
 parallel 3D FFT for charge:
    minimum data exchange during FFTs selected (reduces bandwidth)


 total amount of memory used by VASP MPI-rank0    35955. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:        292. kBytes
   fftplans  :       1276. kBytes
   grid      :       1836. kBytes
   one-center:          8. kBytes
   wavefun   :       2543. kBytes
 
     INWAV:  cpu time      0.4433: real time      0.4440
 initial charge density was supplied:
 number of electron       9.9999999 magnetization 
 keeping initial charge density in first step


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


 Maximum index for non-local projection operator          631
 Maximum index for augmentation-charges          703 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.267
 Maximum number of real-space cells 5x 5x 1
 Maximum number of reciprocal cells 2x 2x 7

    FEWALD:  cpu time      0.0027: real time      0.0027


--------------------------------------- Ionic step        1  -------------------------------------------




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


    POTLOK:  cpu time      0.0326: real time      0.0330
    SETDIJ:  cpu time      0.0055: real time      0.0056
     EDDAV:  cpu time      1.9530: real time      1.9562
       DOS:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      1.9940: real time      1.9976

 eigenvalue-minimisations  :  3144
 total energy-change (2. order) :-0.5957513E+01  (-0.4015383E+02)
 number of electron       9.9999999 magnetization 
 augmentation part        9.9999999 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.81267678
  Ewald energy   TEWEN  =       412.14933569
  -Hartree energ DENC   =      -665.11763383
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -92.45469083
  PAW double counting   =       177.67866784      -69.74153255
  entropy T*S    EENTRO =         0.00214704
  eigenvalues    EBANDS =       -67.26579665
  atomic energy  EATOM  =       299.60466754
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -5.95751253 eV

  energy without entropy =       -5.95965957  energy(sigma->0) =       -5.95822821


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




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


     EDDAV:  cpu time      1.7194: real time      1.7200
       DOS:  cpu time      0.0036: real time      0.0036
    --------------------------------------------
      LOOP:  cpu time      1.7230: real time      1.7236

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) :-0.1604652E+01  (-0.1591394E+01)
 number of electron       9.9999999 magnetization 
 augmentation part        9.9999999 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.81267678
  Ewald energy   TEWEN  =       412.14933569
  -Hartree energ DENC   =      -665.11763383
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -92.45469083
  PAW double counting   =       177.67866784      -69.74153255
  entropy T*S    EENTRO =         0.00245614
  eigenvalues    EBANDS =       -68.87075730
  atomic energy  EATOM  =       299.60466754
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -7.56216408 eV

  energy without entropy =       -7.56462022  energy(sigma->0) =       -7.56298279


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




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


     EDDAV:  cpu time      1.8097: real time      1.8102
       DOS:  cpu time      0.0031: real time      0.0031
    --------------------------------------------
      LOOP:  cpu time      1.8128: real time      1.8133

 eigenvalue-minimisations  :  2940
 total energy-change (2. order) :-0.2858899E-01  (-0.2858382E-01)
 number of electron       9.9999999 magnetization 
 augmentation part        9.9999999 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.81267678
  Ewald energy   TEWEN  =       412.14933569
  -Hartree energ DENC   =      -665.11763383
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -92.45469083
  PAW double counting   =       177.67866784      -69.74153255
  entropy T*S    EENTRO =         0.00244976
  eigenvalues    EBANDS =       -68.89933992
  atomic energy  EATOM  =       299.60466754
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -7.59075308 eV

  energy without entropy =       -7.59320284  energy(sigma->0) =       -7.59156966


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




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


     EDDAV:  cpu time      1.9025: real time      1.9094
       DOS:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      1.9052: real time      1.9120

 eigenvalue-minimisations  :  3132
 total energy-change (2. order) :-0.9069672E-03  (-0.9069602E-03)
 number of electron       9.9999999 magnetization 
 augmentation part        9.9999999 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.81267678
  Ewald energy   TEWEN  =       412.14933569
  -Hartree energ DENC   =      -665.11763383
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -92.45469083
  PAW double counting   =       177.67866784      -69.74153255
  entropy T*S    EENTRO =         0.00244973
  eigenvalues    EBANDS =       -68.90024685
  atomic energy  EATOM  =       299.60466754
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -7.59166004 eV

  energy without entropy =       -7.59410978  energy(sigma->0) =       -7.59247662


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




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


     EDDAV:  cpu time      1.9942: real time      1.9950
       DOS:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      1.9970: real time      1.9977

 eigenvalue-minimisations  :  3340
 total energy-change (2. order) :-0.3103429E-04  (-0.3103359E-04)
 number of electron       9.9999999 magnetization 
 augmentation part        9.9999999 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.81267678
  Ewald energy   TEWEN  =       412.14933569
  -Hartree energ DENC   =      -665.11763383
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -92.45469083
  PAW double counting   =       177.67866784      -69.74153255
  entropy T*S    EENTRO =         0.00244973
  eigenvalues    EBANDS =       -68.90027789
  atomic energy  EATOM  =       299.60466754
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -7.59169108 eV

  energy without entropy =       -7.59414081  energy(sigma->0) =       -7.59250765


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




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


     EDDAV:  cpu time      1.7840: real time      1.7844
       DOS:  cpu time      0.0035: real time      0.0035
    --------------------------------------------
      LOOP:  cpu time      1.7875: real time      1.7880

 eigenvalue-minimisations  :  2872
 total energy-change (2. order) :-0.4994238E-06  (-0.4996829E-06)
 number of electron       9.9999999 magnetization 
 augmentation part        9.9999999 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.81267678
  Ewald energy   TEWEN  =       412.14933569
  -Hartree energ DENC   =      -665.11763383
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -92.45469083
  PAW double counting   =       177.67866784      -69.74153255
  entropy T*S    EENTRO =         0.00244973
  eigenvalues    EBANDS =       -68.90027839
  atomic energy  EATOM  =       299.60466754
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -7.59169158 eV

  energy without entropy =       -7.59414131  energy(sigma->0) =       -7.59250815


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




 average (electrostatic) potential at core
  the test charge radii are     1.1712
  (the norm of the test charge is              1.0000)
       1 -94.8177       2 -94.8179
 
 
 
 E-fermi :  -2.3627     XC(G=0):  -2.6837     alpha+bet : -2.4379

 Fermi energy:        -2.3626514539

 k-point     1 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -11.8170      2.00000
      2     -10.2364      2.00000
      3      -5.4151      2.00000
      4      -4.0421      2.00000
      5      -3.9392      2.00000
      6      -0.8688     -0.00000
      7      -0.0509     -0.00000
      8       1.0456     -0.00000
      9       2.5757     -0.00000
     10       4.3181      0.00000
     11       4.4539      0.00000
     12       4.7638      0.00000

 k-point     2 :       0.4839    0.4839    0.0000
  band No.  band energies     occupation 
      1     -11.8303      2.00000
      2     -10.2216      2.00000
      3      -5.4189      2.00000
      4      -4.0394      2.00000
      5      -3.9301      2.00000
      6      -0.8761     -0.00000
      7      -0.0421     -0.00000
      8       1.0461     -0.00000
      9       2.5816     -0.00000
     10       4.2348      0.00000
     11       4.4860      0.00000
     12       4.7936      0.00000

 k-point     3 :       0.4677    0.4677    0.0000
  band No.  band energies     occupation 
      1     -11.8685      2.00000
      2     -10.1788      2.00000
      3      -5.4299      2.00000
      4      -4.0314      2.00000
      5      -3.9035      2.00000
      6      -0.8970     -0.00000
      7      -0.0164     -0.00000
      8       1.0475     -0.00000
      9       2.5990     -0.00000
     10       4.0925      0.00000
     11       4.4813      0.00000
     12       4.8511      0.00000

 k-point     4 :       0.4516    0.4516    0.0000
  band No.  band energies     occupation 
      1     -11.9276      2.00000
      2     -10.1124      2.00000
      3      -5.4463      2.00000
      4      -4.0181      2.00000
      5      -3.8608      2.00000
      6      -0.9288     -0.00000
      7       0.0239     -0.00000
      8       1.0497     -0.00000
      9       2.6273     -0.00000
     10       3.9402      0.00000
     11       4.4211      0.00000
     12       4.8590      0.00000

 k-point     5 :       0.4355    0.4355    0.0000
  band No.  band energies     occupation 
      1     -12.0027      2.00000
      2     -10.0277      2.00000
      3      -5.4657      2.00000
      4      -3.9995      2.00000
      5      -3.8046      2.00000
      6      -0.9684     -0.00000
      7       0.0764     -0.00000
      8       1.0525     -0.00000
      9       2.6651     -0.00000
     10       3.7872      0.00000
     11       4.3264      0.00000
     12       4.8331      0.00000

 k-point     6 :       0.4194    0.4194    0.0000
  band No.  band energies     occupation 
      1     -12.0890      2.00000
      2      -9.9299      2.00000
      3      -5.4853      2.00000
      4      -3.9757      2.00000
      5      -3.7375      2.00000
      6      -1.0126     -0.00000
      7       0.1385     -0.00000
      8       1.0557     -0.00000
      9       2.7105     -0.00000
     10       3.6369      0.00000
     11       4.2149      0.00000
     12       4.7949      0.00000

 k-point     7 :       0.4032    0.4032    0.0000
  band No.  band energies     occupation 
      1     -12.1828      2.00000
      2      -9.8238      2.00000
      3      -5.5023      2.00000
      4      -3.9467      2.00000
      5      -3.6622      2.00000
      6      -1.0583     -0.00000
      7       0.2085     -0.00000
      8       1.0590     -0.00000
      9       2.7610     -0.00000
     10       3.4909      0.00000
     11       4.0982      0.00000
     12       4.7417      0.00000

 k-point     8 :       0.3871    0.3871    0.0000
  band No.  band energies     occupation 
      1     -12.2808      2.00000
      2      -9.7132      2.00000
      3      -5.5139      2.00000
      4      -3.9127      2.00000
      5      -3.5817      2.00000
      6      -1.1031     -0.00000
      7       0.2847     -0.00000
      8       1.0620     -0.00000
      9       2.8133     -0.00000
     10       3.3501      0.00000
     11       3.9835      0.00000
     12       4.6721      0.00000

 k-point     9 :       0.3710    0.3710    0.0000
  band No.  band energies     occupation 
      1     -12.3810      2.00000
      2      -9.6015      2.00000
      3      -5.5175      2.00000
      4      -3.8737      2.00000
      5      -3.4983      2.00000
      6      -1.1445     -0.00000
      7       0.3660     -0.00000
      8       1.0641     -0.00000
      9       2.8623     -0.00000
     10       3.2159      0.00000
     11       3.8756      0.00000
     12       4.5908      0.00000

 k-point    10 :       0.3548    0.3548    0.0000
  band No.  band energies     occupation 
      1     -12.4816      2.00000
      2      -9.4913      2.00000
      3      -5.5107      2.00000
      4      -3.8298      2.00000
      5      -3.4148      2.00000
      6      -1.1803     -0.00000
      7       0.4510     -0.00000
      8       1.0649     -0.00000
      9       2.9000     -0.00000
     10       3.0913     -0.00000
     11       3.7787      0.00000
     12       4.5041      0.00000

 k-point    11 :       0.3387    0.3387    0.0000
  band No.  band energies     occupation 
      1     -12.5813      2.00000
      2      -9.3852      2.00000
      3      -5.4915      2.00000
      4      -3.7813      2.00000
      5      -3.3336      2.00000
      6      -1.2084     -0.00000
      7       0.5384     -0.00000
      8       1.0637     -0.00000
      9       2.9012     -0.00000
     10       2.9954     -0.00000
     11       3.6969      0.00000
     12       4.4174      0.00000

 k-point    12 :       0.3226    0.3226    0.0000
  band No.  band energies     occupation 
      1     -12.6792      2.00000
      2      -9.2851      2.00000
      3      -5.4579      2.00000
      4      -3.7282      2.00000
      5      -3.2571      2.00000
      6      -1.2265     -0.00000
      7       0.6264     -0.00000
      8       1.0598     -0.00000
      9       2.8212     -0.00000
     10       2.9668     -0.00000
     11       3.6326      0.00000
     12       4.3341      0.00000

 k-point    13 :       0.3065    0.3065    0.0000
  band No.  band energies     occupation 
      1     -12.7745      2.00000
      2      -9.1927      2.00000
      3      -5.4084      2.00000
      4      -3.6708      2.00000
      5      -3.1874      2.00000
      6      -1.2328     -0.00000
      7       0.7126     -0.00000
      8       1.0525     -0.00000
      9       2.7185     -0.00000
     10       2.9439     -0.00000
     11       3.5845      0.00000
     12       4.2551      0.00000

 k-point    14 :       0.2903    0.2903    0.0000
  band No.  band energies     occupation 
      1     -12.8668      2.00000
      2      -9.1093      2.00000
      3      -5.3419      2.00000
      4      -3.6093      2.00000
      5      -3.1266      2.00000
      6      -1.2254     -0.00000
      7       0.7942     -0.00000
      8       1.0412     -0.00000
      9       2.6196     -0.00000
     10       2.9030     -0.00000
     11       3.5456      0.00000
     12       4.1783      0.00000

 k-point    15 :       0.2742    0.2742    0.0000
  band No.  band energies     occupation 
      1     -12.9554      2.00000
      2      -9.0356      2.00000
      3      -5.2578      2.00000
      4      -3.5440      2.00000
      5      -3.0760      2.00001
      6      -1.2033     -0.00000
      7       0.8670     -0.00000
      8       1.0251     -0.00000
      9       2.5289     -0.00000
     10       2.8465     -0.00000
     11       3.5066      0.00000
     12       4.1008      0.00000

 k-point    16 :       0.2581    0.2581    0.0000
  band No.  band energies     occupation 
      1     -13.0402      2.00000
      2      -8.9721      2.00000
      3      -5.1559      2.00000
      4      -3.4752      2.00000
      5      -3.0365      2.00002
      6      -1.1658     -0.00000
      7       0.9262     -0.00000
      8       1.0035     -0.00000
      9       2.4483     -0.00000
     10       2.7800     -0.00000
     11       3.4608      0.00000
     12       4.0229      0.00000

 k-point    17 :       0.2419    0.2419    0.0000
  band No.  band energies     occupation 
      1     -13.1207      2.00000
      2      -8.9186      2.00000
      3      -5.0365      2.00000
      4      -3.4033      2.00000
      5      -3.0080      2.00005
      6      -1.1134     -0.00000
      7       0.9661     -0.00000
      8       0.9759     -0.00000
      9       2.3788     -0.00000
     10       2.7081     -0.00000
     11       3.4068      0.00000
     12       3.9485      0.00000

 k-point    18 :       0.2258    0.2258    0.0000
  band No.  band energies     occupation 
      1     -13.1968      2.00000
      2      -8.8747      2.00000
      3      -4.9004      2.00000
      4      -3.3287      2.00000
      5      -2.9899      2.00009
      6      -1.0471     -0.00000
      7       0.9420     -0.00000
      8       0.9809     -0.00000
      9       2.3207     -0.00000
     10       2.6338     -0.00000
     11       3.3471      0.00000
     12       3.8826      0.00000

 k-point    19 :       0.2097    0.2097    0.0000
  band No.  band energies     occupation 
      1     -13.2682      2.00000
      2      -8.8396      2.00000
      3      -4.7487      2.00000
      4      -3.2519      2.00000
      5      -2.9808      2.00011
      6      -0.9689     -0.00000
      7       0.9017     -0.00000
      8       0.9663     -0.00000
      9       2.2720     -0.00000
     10       2.5587     -0.00000
     11       3.2858      0.00000
     12       3.8288      0.00000

 k-point    20 :       0.1935    0.1935    0.0000
  band No.  band energies     occupation 
      1     -13.3348      2.00000
      2      -8.8124      2.00000
      3      -4.5827      2.00000
      4      -3.1735      2.00000
      5      -2.9791      2.00012
      6      -0.8810     -0.00000
      7       0.8551     -0.00000
      8       0.9203     -0.00000
      9       2.2294     -0.00000
     10       2.4843     -0.00000
     11       3.2272      0.00000
     12       3.7872      0.00000

 k-point    21 :       0.1774    0.1774    0.0000
  band No.  band energies     occupation 
      1     -13.3965      2.00000
      2      -8.7920      2.00000
      3      -4.4042      2.00000
      4      -3.0943      2.00000
      5      -2.9833      2.00010
      6      -0.7864     -0.00000
      7       0.8028     -0.00000
      8       0.8441     -0.00000
      9       2.1883     -0.00000
     10       2.4125     -0.00000
     11       3.1735      0.00000
     12       3.7528      0.00000

 k-point    22 :       0.1613    0.1613    0.0000
  band No.  band energies     occupation 
      1     -13.4531      2.00000
      2      -8.7772      2.00000
      3      -4.2149      2.00000
      4      -3.0150      2.00004
      5      -2.9917      2.00008
      6      -0.6886     -0.00000
      7       0.7413     -0.00000
      8       0.7457     -0.00000
      9       2.1450     -0.00000
     10       2.3456     -0.00000
     11       3.1255      0.00000
     12       3.7168      0.00000

 k-point    23 :       0.1452    0.1452    0.0000
  band No.  band energies     occupation 
      1     -13.5046      2.00000
      2      -8.7671      2.00000
      3      -4.0168      2.00000
      4      -3.0028      2.00006
      5      -2.9366      2.00038
      6      -0.5921     -0.00000
      7       0.6179     -0.00000
      8       0.6848     -0.00000
      9       2.0983     -0.00000
     10       2.2855     -0.00000
     11       3.0822     -0.00000
     12       3.6752      0.00000

 k-point    24 :       0.1290    0.1290    0.0000
  band No.  band energies     occupation 
      1     -13.5508      2.00000
      2      -8.7606      2.00000
      3      -3.8119      2.00000
      4      -3.0155      2.00004
      5      -2.8602      2.00245
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     10       2.2330     -0.00000
     11       3.0428     -0.00000
     12       3.6309      0.00000

 k-point    25 :       0.1129    0.1129    0.0000
  band No.  band energies     occupation 
      1     -13.5917      2.00000
      2      -8.7568      2.00000
      3      -3.6027      2.00000
      4      -3.0286      2.00003
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     10       2.1877     -0.00000
     11       3.0068     -0.00000
     12       3.5880      0.00000

 k-point    26 :       0.0968    0.0968    0.0000
  band No.  band energies     occupation 
      1     -13.6273      2.00000
      2      -8.7550      2.00000
      3      -3.3921      2.00000
      4      -3.0415      2.00002
      5      -2.7186      2.03043
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     10       2.1489     -0.00000
     11       2.9741     -0.00000
     12       3.5491      0.00000

 k-point    27 :       0.0806    0.0806    0.0000
  band No.  band energies     occupation 
      1     -13.6575      2.00000
      2      -8.7546      2.00000
      3      -3.1840      2.00000
      4      -3.0533      2.00001
      5      -2.6566      2.05797
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      8       0.4390     -0.00000
      9       1.9166     -0.00000
     10       2.1158     -0.00000
     11       2.9451     -0.00000
     12       3.5152      0.00000

 k-point    28 :       0.0645    0.0645    0.0000
  band No.  band energies     occupation 
      1     -13.6822      2.00000
      2      -8.7549      2.00000
      3      -3.0639      2.00001
      4      -2.9835      2.00010
      5      -2.6025      2.07071
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      8       0.3876     -0.00000
      9       1.8834     -0.00000
     10       2.0883     -0.00000
     11       2.9201     -0.00000
     12       3.4871      0.00000

 k-point    29 :       0.0484    0.0484    0.0000
  band No.  band energies     occupation 
      1     -13.7015      2.00000
      2      -8.7556      2.00000
      3      -3.0722      2.00001
      4      -2.7994      2.00845
      5      -2.5581      2.04523
      6      -0.6739     -0.00000
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     10       2.0665     -0.00000
     11       2.8997     -0.00000
     12       3.4652      0.00000

 k-point    30 :       0.0323    0.0323    0.0000
  band No.  band energies     occupation 
      1     -13.7153      2.00000
      2      -8.7563      2.00000
      3      -3.0784      2.00001
      4      -2.6441      2.06301
      5      -2.5251      1.98616
      6      -0.8006     -0.00000
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      9       1.8388     -0.00000
     10       2.0505     -0.00000
     11       2.8845     -0.00000
     12       3.4494      0.00000

 k-point    31 :       0.0161    0.0161    0.0000
  band No.  band energies     occupation 
      1     -13.7236      2.00000
      2      -8.7568      2.00000
      3      -3.0822      2.00000
      4      -2.5364      2.01115
      5      -2.5046      1.92661
      6      -0.8941     -0.00000
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     10       2.0407     -0.00000
     11       2.8751     -0.00000
     12       3.4399      0.00000

 k-point    32 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -13.7263      2.00000
      2      -8.7570      2.00000
      3      -3.0835      2.00000
      4      -2.4981      1.90323
      5      -2.4968      1.89841
      6      -0.9290     -0.00000
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      8       0.2857     -0.00000
      9       1.8239     -0.00000
     10       2.0373     -0.00000
     11       2.8719     -0.00000
     12       3.4367      0.00000

 k-point    33 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -13.7263      2.00000
      2      -8.7570      2.00000
      3      -3.0835      2.00000
      4      -2.4981      1.90323
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      8       0.2857     -0.00000
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     10       2.0373     -0.00000
     11       2.8719     -0.00000
     12       3.4367      0.00000

 k-point    34 :       0.0215    0.0108    0.0000
  band No.  band energies     occupation 
      1     -13.7227      2.00000
      2      -8.7568      2.00000
      3      -3.0818      2.00000
      4      -2.5487      2.03254
      5      -2.5073      1.93552
      6      -0.8829     -0.00000
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      9       1.8289     -0.00000
     10       2.0417     -0.00000
     11       2.8761     -0.00000
     12       3.4410      0.00000

 k-point    35 :       0.0430    0.0215    0.0000
  band No.  band energies     occupation 
      1     -13.7116      2.00000
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      3      -3.0768      2.00001
      4      -2.6871      2.04407
      5      -2.5351      2.00858
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     10       2.0548     -0.00000
     11       2.8886     -0.00000
     12       3.4536      0.00000

 k-point    36 :       0.0645    0.0323    0.0000
  band No.  band energies     occupation 
      1     -13.6933      2.00000
      2      -8.7552      2.00000
      3      -3.0686      2.00001
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     10       2.0759     -0.00000
     11       2.9085     -0.00000
     12       3.4746      0.00000

 k-point    37 :       0.0860    0.0430    0.0000
  band No.  band energies     occupation 
      1     -13.6676      2.00000
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      3      -3.0994      2.00000
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     10       2.1045     -0.00000
     11       2.9349     -0.00000
     12       3.5039      0.00000

 k-point    38 :       0.1075    0.0538    0.0000
  band No.  band energies     occupation 
      1     -13.6346      2.00000
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      3      -3.3313      2.00000
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     10       2.1400     -0.00000
     11       2.9668     -0.00000
     12       3.5412      0.00000

 k-point    39 :       0.1290    0.0645    0.0000
  band No.  band energies     occupation 
      1     -13.5945      2.00000
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      3      -3.5652      2.00000
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     10       2.1820     -0.00000
     11       3.0030     -0.00000
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 k-point    40 :       0.1505    0.0753    0.0000
  band No.  band energies     occupation 
      1     -13.5472      2.00000
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      3      -3.7949      2.00000
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     10       2.2300     -0.00000
     11       3.0423     -0.00000
     12       3.6384      0.00000

 k-point    41 :       0.1720    0.0860    0.0000
  band No.  band energies     occupation 
      1     -13.4928      2.00000
      2      -8.7686      2.00000
      3      -4.0157      2.00000
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     10       2.2836     -0.00000
     11       3.0828     -0.00000
     12       3.6972      0.00000

 k-point    42 :       0.1935    0.0968    0.0000
  band No.  band energies     occupation 
      1     -13.4314      2.00000
      2      -8.7814      2.00000
      3      -4.2242      2.00000
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     10       2.3422     -0.00000
     11       3.1224      0.00000
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 k-point    43 :       0.2151    0.1075    0.0000
  band No.  band energies     occupation 
      1     -13.3632      2.00000
      2      -8.8004      2.00000
      3      -4.4174      2.00000
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     10       2.4051     -0.00000
     11       3.1590      0.00000
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 k-point    44 :       0.2366    0.1183    0.0000
  band No.  band energies     occupation 
      1     -13.2883      2.00000
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     10       2.4714     -0.00000
     11       3.1915      0.00000
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 k-point    45 :       0.2581    0.1290    0.0000
  band No.  band energies     occupation 
      1     -13.2067      2.00000
      2      -8.8632      2.00000
      3      -4.7480      2.00000
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     10       2.5400     -0.00000
     11       3.2216      0.00000
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 k-point    46 :       0.2796    0.1398    0.0000
  band No.  band energies     occupation 
      1     -13.1188      2.00000
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      3      -4.8813      2.00000
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     10       2.6101     -0.00000
     11       3.2547      0.00000
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 k-point    47 :       0.3011    0.1505    0.0000
  band No.  band energies     occupation 
      1     -13.0247      2.00000
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      3      -4.9913      2.00000
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     10       2.6809     -0.00000
     11       3.2973      0.00000
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 k-point    48 :       0.3226    0.1613    0.0000
  band No.  band energies     occupation 
      1     -12.9247      2.00000
      2      -9.0372      2.00000
      3      -5.0773      2.00000
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     10       2.7527     -0.00000
     11       3.3545      0.00000
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 k-point    49 :       0.3441    0.1720    0.0000
  band No.  band energies     occupation 
      1     -12.8190      2.00000
      2      -9.1189      2.00000
      3      -5.1391      2.00000
      4      -4.4177      2.00000
      5      -3.0197      2.00003
      6      -0.2995     -0.00000
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     10       2.8270     -0.00000
     11       3.4287      0.00000
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 k-point    50 :       0.3656    0.1828    0.0000
  band No.  band energies     occupation 
      1     -12.7080      2.00000
      2      -9.2119      2.00000
      3      -5.1771      2.00000
      4      -4.5883      2.00000
      5      -3.0633      2.00001
      6      -0.2631     -0.00000
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     10       2.9096     -0.00000
     11       3.5197      0.00000
     12       4.2366      0.00000

 k-point    51 :       0.3871    0.1935    0.0000
  band No.  band energies     occupation 
      1     -12.5920      2.00000
      2      -9.3153      2.00000
      3      -5.1925      2.00000
      4      -4.7544      2.00000
      5      -3.1176      2.00000
      6      -0.2127     -0.00000
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     10       3.0393     -0.00000
     11       3.6257      0.00000
     12       4.3488      0.00000

 k-point    52 :       0.4086    0.2043    0.0000
  band No.  band energies     occupation 
      1     -12.4715      2.00000
      2      -9.4276      2.00000
      3      -5.1869      2.00000
      4      -4.9147      2.00000
      5      -3.1822      2.00000
      6      -0.1487     -0.00000
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      8       1.2845     -0.00000
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     10       3.1776      0.00000
     11       3.7441      0.00000
     12       4.4640      0.00000

 k-point    53 :       0.4301    0.2151    0.0000
  band No.  band energies     occupation 
      1     -12.3469      2.00000
      2      -9.5473      2.00000
      3      -5.1621      2.00000
      4      -5.0680      2.00000
      5      -3.2558      2.00000
      6      -0.1239     -0.00000
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      8       1.3095     -0.00000
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     10       3.3239      0.00000
     11       3.8719      0.00000
     12       4.3877      0.00000

 k-point    54 :       0.4516    0.2258    0.0000
  band No.  band energies     occupation 
      1     -12.2189      2.00000
      2      -9.6727      2.00000
      3      -5.2132      2.00000
      4      -5.1202      2.00000
      5      -3.3372      2.00000
      6      -0.2360     -0.00000
      7       0.0170     -0.00000
      8       1.3328     -0.00000
      9       3.3065      0.00000
     10       3.4770      0.00000
     11       4.0048      0.00000
     12       4.3287      0.00000

 k-point    55 :       0.4731    0.2366    0.0000
  band No.  band energies     occupation 
      1     -12.0880      2.00000
      2      -9.8021      2.00000
      3      -5.3494      2.00000
      4      -5.0634      2.00000
      5      -3.4249      2.00000
      6      -0.3497     -0.00000
      7       0.1160     -0.00000
      8       1.3506     -0.00000
      9       3.4335      0.00000
     10       3.6352      0.00000
     11       4.1354      0.00000
     12       4.2921      0.00000

 k-point    56 :       0.4946    0.2473    0.0000
  band No.  band energies     occupation 
      1     -11.9551      2.00000
      2      -9.9339      2.00000
      3      -5.4753      2.00000
      4      -4.9940      2.00000
      5      -3.5173      2.00000
      6      -0.4617     -0.00000
      7       0.2237     -0.00000
      8       1.3598     -0.00000
      9       3.5717      0.00000
     10       3.7951      0.00000
     11       4.2493      0.00000
     12       4.2842      0.00000

 k-point    57 :       0.5161    0.2581    0.0000
  band No.  band energies     occupation 
      1     -11.8208      2.00000
      2     -10.0666      2.00000
      3      -5.5901      2.00000
      4      -4.9144      2.00000
      5      -3.6130      2.00000
      6      -0.5688     -0.00000
      7       0.3382     -0.00000
      8       1.3582     -0.00000
      9       3.7207      0.00000
     10       3.9499      0.00000
     11       4.3133      0.00000
     12       4.3213      0.00000

 k-point    58 :       0.5376    0.2688    0.0000
  band No.  band energies     occupation 
      1     -11.6863      2.00000
      2     -10.1990      2.00000
      3      -5.6927      2.00000
      4      -4.8267      2.00000
      5      -3.7106      2.00000
      6      -0.6686     -0.00000
      7       0.4571     -0.00000
      8       1.3450     -0.00000
      9       3.8801      0.00000
     10       4.0870      0.00000
     11       4.3335      0.00000
     12       4.3920      0.00000

 k-point    59 :       0.5591    0.2796    0.0000
  band No.  band energies     occupation 
      1     -11.5524      2.00000
      2     -10.3299      2.00000
      3      -5.7820      2.00000
      4      -4.7333      2.00000
      5      -3.8087      2.00000
      6      -0.7587     -0.00000
      7       0.5778     -0.00000
      8       1.3202     -0.00000
      9       4.0488      0.00000
     10       4.2004      0.00000
     11       4.3002      0.00000
     12       4.5254      0.00000

 k-point    60 :       0.5806    0.2903    0.0000
  band No.  band energies     occupation 
      1     -11.4203      2.00000
      2     -10.4584      2.00000
      3      -5.8570      2.00000
      4      -4.6368      2.00000
      5      -3.9061      2.00000
      6      -0.8367     -0.00000
      7       0.6973     -0.00000
      8       1.2851     -0.00000
      9       4.2252      0.00000
     10       4.2480      0.00000
     11       4.3029      0.00000
     12       4.6983      0.00000

 k-point    61 :       0.6022    0.3011    0.0000
  band No.  band energies     occupation 
      1     -11.2912      2.00000
      2     -10.5836      2.00000
      3      -5.9166      2.00000
      4      -4.5394      2.00000
      5      -4.0017      2.00000
      6      -0.9007     -0.00000
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      9       4.1923      0.00000
     10       4.4084      0.00000
     11       4.4086      0.00000
     12       4.8934      0.00000

 k-point    62 :       0.6237    0.3118    0.0000
  band No.  band energies     occupation 
      1     -11.1664      2.00000
      2     -10.7049      2.00000
      3      -5.9601      2.00000
      4      -4.4438      2.00000
      5      -4.0944      2.00000
      6      -0.9485     -0.00000
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     10       4.5219      0.00000
     11       4.5906      0.00000
     12       5.1011      0.00000

 k-point    63 :       0.6452    0.3226    0.0000
  band No.  band energies     occupation 
      1     -11.0470      2.00000
      2     -10.8216      2.00000
      3      -5.9865      2.00000
      4      -4.3524      2.00000
      5      -4.1832      2.00000
      6      -0.9784     -0.00000
      7       1.0076     -0.00000
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      9       4.1140      0.00000
     10       4.6422      0.00000
     11       4.7480      0.00000
     12       5.3144      0.00000

 k-point    64 :       0.6667    0.3333    0.0000
  band No.  band energies     occupation 
      1     -10.9344      2.00000
      2     -10.9333      2.00000
      3      -5.9953      2.00000
      4      -4.2674      2.00000
      5      -4.2670      2.00000
      6      -0.9886     -0.00000
      7       1.0777     -0.00000
      8       1.0784     -0.00000
      9       4.1025      0.00000
     10       4.7647      0.00000
     11       4.7651      0.00000
     12       5.2338      0.00000

 k-point    65 :       0.6667    0.3333    0.0000
  band No.  band energies     occupation 
      1     -10.9344      2.00000
      2     -10.9333      2.00000
      3      -5.9953      2.00000
      4      -4.2674      2.00000
      5      -4.2670      2.00000
      6      -0.9886     -0.00000
      7       1.0777     -0.00000
      8       1.0784     -0.00000
      9       4.1025      0.00000
     10       4.7647      0.00000
     11       4.7651      0.00000
     12       5.2462      0.00000

 k-point    66 :       0.6613    0.3387    0.0000
  band No.  band energies     occupation 
      1     -10.9879      2.00000
      2     -10.8800      2.00000
      3      -5.9931      2.00000
      4      -4.3071      2.00000
      5      -4.2277      2.00000
      6      -0.9860     -0.00000
      7       1.0490     -0.00000
      8       1.1036     -0.00000
      9       4.1056      0.00000
     10       4.6742      0.00000
     11       4.8251      0.00000
     12       5.2533      0.00000

 k-point    67 :       0.6559    0.3441    0.0000
  band No.  band energies     occupation 
      1     -11.0402      2.00000
      2     -10.8286      2.00000
      3      -5.9865      2.00000
      4      -4.3451      2.00000
      5      -4.1907      2.00000
      6      -0.9781     -0.00000
      7       1.0202     -0.00000
      8       1.1216     -0.00000
      9       4.1150      0.00000
     10       4.5465      0.00000
     11       4.8831      0.00000
     12       5.2663      0.00000

 k-point    68 :       0.6505    0.3495    0.0000
  band No.  band energies     occupation 
      1     -11.0911      2.00000
      2     -10.7794      2.00000
      3      -5.9755      2.00000
      4      -4.3814      2.00000
      5      -4.1561      2.00000
      6      -0.9649     -0.00000
      7       0.9919     -0.00000
      8       1.1312     -0.00000
      9       4.1308      0.00000
     10       4.4045      0.00000
     11       4.9370      0.00000
     12       5.2436      0.00000

 k-point    69 :       0.6452    0.3548    0.0000
  band No.  band energies     occupation 
      1     -11.1405      2.00000
      2     -10.7324      2.00000
      3      -5.9602      2.00000
      4      -4.4157      2.00000
      5      -4.1242      2.00000
      6      -0.9465     -0.00000
      7       0.9641     -0.00000
      8       1.1318     -0.00000
      9       4.1519      0.00000
     10       4.2596      0.00000
     11       4.9850      0.00000
     12       5.2015      0.00000

 k-point    70 :       0.6398    0.3602    0.0000
  band No.  band energies     occupation 
      1     -11.1883      2.00000
      2     -10.6878      2.00000
      3      -5.9409      2.00000
      4      -4.4477      2.00000
      5      -4.0950      2.00000
      6      -0.9228     -0.00000
      7       0.9372     -0.00000
      8       1.1228     -0.00000
      9       4.1057      0.00000
     10       4.1895      0.00000
     11       5.0242      0.00000
     12       5.1544      0.00000

 k-point    71 :       0.6344    0.3656    0.0000
  band No.  band energies     occupation 
      1     -11.2346      2.00000
      2     -10.6455      2.00000
      3      -5.9176      2.00000
      4      -4.4774      2.00000
      5      -4.0686      2.00000
      6      -0.8942     -0.00000
      7       0.9114     -0.00000
      8       1.1037     -0.00000
      9       3.9660      0.00000
     10       4.2231      0.00000
     11       5.0515      0.00000
     12       5.1079      0.00000

 k-point    72 :       0.6290    0.3710    0.0000
  band No.  band energies     occupation 
      1     -11.2792      2.00000
      2     -10.6057      2.00000
      3      -5.8908      2.00000
      4      -4.5043      2.00000
      5      -4.0449      2.00000
      6      -0.8608     -0.00000
      7       0.8869     -0.00000
      8       1.0739     -0.00000
      9       3.8292      0.00000
     10       4.2654      0.00000
     11       5.0616      0.00000
     12       5.0630      0.00000

 k-point    73 :       0.6237    0.3763    0.0000
  band No.  band energies     occupation 
      1     -11.3222      2.00000
      2     -10.5683      2.00000
      3      -5.8607      2.00000
      4      -4.5284      2.00000
      5      -4.0240      2.00000
      6      -0.8230     -0.00000
      7       0.8638     -0.00000
      8       1.0334     -0.00000
      9       3.6988      0.00000
     10       4.3138      0.00000
     11       5.0176      0.00000
     12       5.0552      0.00000

 k-point    74 :       0.6183    0.3817    0.0000
  band No.  band energies     occupation 
      1     -11.3636      2.00000
      2     -10.5334      2.00000
      3      -5.8278      2.00000
      4      -4.5491      2.00000
      5      -4.0057      2.00000
      6      -0.7811     -0.00000
      7       0.8426     -0.00000
      8       0.9820     -0.00000
      9       3.5761      0.00000
     10       4.3672      0.00000
     11       4.9767      0.00000
     12       5.0331      0.00000

 k-point    75 :       0.6129    0.3871    0.0000
  band No.  band energies     occupation 
      1     -11.4032      2.00000
      2     -10.5009      2.00000
      3      -5.7927      2.00000
      4      -4.5661      2.00000
      5      -3.9900      2.00000
      6      -0.7356     -0.00000
      7       0.8234     -0.00000
      8       0.9200     -0.00000
      9       3.4618      0.00000
     10       4.4242      0.00000
     11       4.9395      0.00000
     12       5.0028      0.00000

 k-point    76 :       0.6075    0.3925    0.0000
  band No.  band energies     occupation 
      1     -11.4411      2.00000
      2     -10.4708      2.00000
      3      -5.7559      2.00000
      4      -4.5790      2.00000
      5      -3.9766      2.00000
      6      -0.6871     -0.00000
      7       0.8064     -0.00000
      8       0.8479     -0.00000
      9       3.3561      0.00000
     10       4.4830      0.00000
     11       4.9064      0.00000
     12       4.9659      0.00000

 k-point    77 :       0.6022    0.3978    0.0000
  band No.  band energies     occupation 
      1     -11.4773      2.00000
      2     -10.4431      2.00000
      3      -5.7181      2.00000
      4      -4.5873      2.00000
      5      -3.9654      2.00000
      6      -0.6362     -0.00000
      7       0.7662     -0.00000
      8       0.7921     -0.00000
      9       3.2594      0.00000
     10       4.5404      0.00000
     11       4.8805      0.00000
     12       4.9287      0.00000

 k-point    78 :       0.5968    0.4032    0.0000
  band No.  band energies     occupation 
      1     -11.5117      2.00000
      2     -10.4175      2.00000
      3      -5.6802      2.00000
      4      -4.5905      2.00000
      5      -3.9563      2.00000
      6      -0.5836     -0.00000
      7       0.6761     -0.00000
      8       0.7807     -0.00000
      9       3.1714      0.00000
     10       4.5906      0.00000
     11       4.8660      0.00000
     12       4.8907      0.00000

 k-point    79 :       0.5914    0.4086    0.0000
  band No.  band energies     occupation 
      1     -11.5444      2.00000
      2     -10.3942      2.00000
      3      -5.6430      2.00000
      4      -4.5881      2.00000
      5      -3.9489      2.00000
      6      -0.5300     -0.00000
      7       0.5784     -0.00000
      8       0.7726     -0.00000
      9       3.0918     -0.00000
     10       4.6252      0.00000
     11       4.8530      0.00000
     12       4.8701      0.00000

 k-point    80 :       0.5860    0.4140    0.0000
  band No.  band energies     occupation 
      1     -11.5752      2.00000
      2     -10.3729      2.00000
      3      -5.6074      2.00000
      4      -4.5795      2.00000
      5      -3.9432      2.00000
      6      -0.4763     -0.00000
      7       0.4745     -0.00000
      8       0.7681     -0.00000
      9       3.0203     -0.00000
     10       4.6382      0.00000
     11       4.8152      0.00000
     12       4.8975      0.00000

 k-point    81 :       0.5806    0.4194    0.0000
  band No.  band energies     occupation 
      1     -11.6043      2.00000
      2     -10.3536      2.00000
      3      -5.5742      2.00000
      4      -4.5645      2.00000
      5      -3.9389      2.00000
      6      -0.4234     -0.00000
      7       0.3657     -0.00000
      8       0.7675     -0.00000
      9       2.9562     -0.00000
     10       4.6336      0.00000
     11       4.7778      0.00000
     12       4.9407      0.00000

 k-point    82 :       0.5753    0.4247    0.0000
  band No.  band energies     occupation 
      1     -11.6315      2.00000
      2     -10.3362      2.00000
      3      -5.5440      2.00000
      4      -4.5428      2.00000
      5      -3.9359      2.00000
      6      -0.3722     -0.00000
      7       0.2534     -0.00000
      8       0.7712     -0.00000
      9       2.8990     -0.00000
     10       4.6196      0.00000
     11       4.7405      0.00000
     12       4.9894      0.00000

 k-point    83 :       0.5699    0.4301    0.0000
  band No.  band energies     occupation 
      1     -11.6569      2.00000
      2     -10.3206      2.00000
      3      -5.5173      2.00000
      4      -4.5145      2.00000
      5      -3.9338      2.00000
      6      -0.3234     -0.00000
      7       0.1390     -0.00000
      8       0.7794     -0.00000
      9       2.8481     -0.00000
     10       4.6017      0.00000
     11       4.7032      0.00000
     12       5.0012      0.00000

 k-point    84 :       0.5645    0.4355    0.0000
  band No.  band energies     occupation 
      1     -11.6805      2.00000
      2     -10.3066      2.00000
      3      -5.4945      2.00000
      4      -4.4800      2.00000
      5      -3.9327      2.00000
      6      -0.2780     -0.00000
      7       0.0239     -0.00000
      8       0.7922     -0.00000
      9       2.8029     -0.00000
     10       4.5826      0.00000
     11       4.6658      0.00000
     12       4.9704      0.00000

 k-point    85 :       0.5591    0.4409    0.0000
  band No.  band energies     occupation 
      1     -11.7022      2.00000
      2     -10.2942      2.00000
      3      -5.4754      2.00000
      4      -4.4400      2.00000
      5      -3.9322      2.00000
      6      -0.2365     -0.00000
      7      -0.0903     -0.00000
      8       0.8095     -0.00000
      9       2.7630     -0.00000
     10       4.5637      0.00000
     11       4.6280      0.00000
     12       4.9414      0.00000

 k-point    86 :       0.5538    0.4462    0.0000
  band No.  band energies     occupation 
      1     -11.7221      2.00000
      2     -10.2833      2.00000
      3      -5.4598      2.00000
      4      -4.3957      2.00000
      5      -3.9323      2.00000
      6      -0.2024     -0.00000
      7      -0.1994     -0.00000
      8       0.8310     -0.00000
      9       2.7278     -0.00000
     10       4.5456      0.00000
     11       4.5899      0.00000
     12       4.9120      0.00000

 k-point    87 :       0.5484    0.4516    0.0000
  band No.  band energies     occupation 
      1     -11.7401      2.00000
      2     -10.2737      2.00000
      3      -5.4475      2.00000
      4      -4.3481      2.00000
      5      -3.9328      2.00000
      6      -0.3107     -0.00000
      7      -0.1671     -0.00000
      8       0.8560     -0.00000
      9       2.6970     -0.00000
     10       4.5288      0.00000
     11       4.5515      0.00000
     12       4.8854      0.00000

 k-point    88 :       0.5430    0.4570    0.0000
  band No.  band energies     occupation 
      1     -11.7562      2.00000
      2     -10.2654      2.00000
      3      -5.4380      2.00000
      4      -4.2990      2.00000
      5      -3.9336      2.00000
      6      -0.4139     -0.00000
      7      -0.1394     -0.00000
      8       0.8836     -0.00000
      9       2.6703     -0.00000
     10       4.5132      0.00000
     11       4.5134      0.00000
     12       4.8607      0.00000

 k-point    89 :       0.5376    0.4624    0.0000
  band No.  band energies     occupation 
      1     -11.7704      2.00000
      2     -10.2583      2.00000
      3      -5.4308      2.00000
      4      -4.2497      2.00000
      5      -3.9345      2.00000
      6      -0.5103     -0.00000
      7      -0.1162     -0.00000
      8       0.9127     -0.00000
      9       2.6472     -0.00000
     10       4.4756      0.00000
     11       4.4997      0.00000
     12       4.8384      0.00000

 k-point    90 :       0.5323    0.4677    0.0000
  band No.  band energies     occupation 
      1     -11.7828      2.00000
      2     -10.2522      2.00000
      3      -5.4255      2.00000
      4      -4.2022      2.00000
      5      -3.9355      2.00000
      6      -0.5984     -0.00000
      7      -0.0972     -0.00000
      8       0.9419     -0.00000
      9       2.6277     -0.00000
     10       4.4395      0.00000
     11       4.4877      0.00000
     12       4.8188      0.00000

 k-point    91 :       0.5269    0.4731    0.0000
  band No.  band energies     occupation 
      1     -11.7932      2.00000
      2     -10.2473      2.00000
      3      -5.4216      2.00000
      4      -4.1580      2.00000
      5      -3.9365      2.00000
      6      -0.6766     -0.00000
      7      -0.0820     -0.00000
      8       0.9698     -0.00000
      9       2.6115     -0.00000
     10       4.4061      0.00000
     11       4.4774      0.00000
     12       4.8020      0.00000

 k-point    92 :       0.5215    0.4785    0.0000
  band No.  band energies     occupation 
      1     -11.8018      2.00000
      2     -10.2433      2.00000
      3      -5.4189      2.00000
      4      -4.1189      2.00000
      5      -3.9374      2.00000
      6      -0.7433     -0.00000
      7      -0.0702     -0.00000
      8       0.9950     -0.00000
      9       2.5985     -0.00000
     10       4.3764      0.00000
     11       4.4690      0.00000
     12       4.7883      0.00000

 k-point    93 :       0.5161    0.4839    0.0000
  band No.  band energies     occupation 
      1     -11.8084      2.00000
      2     -10.2402      2.00000
      3      -5.4171      2.00000
      4      -4.0865      2.00000
      5      -3.9382      2.00000
      6      -0.7971     -0.00000
      7      -0.0615     -0.00000
      8       1.0162     -0.00000
      9       2.5884     -0.00000
     10       4.3518      0.00000
     11       4.4624      0.00000
     12       4.7776      0.00000

 k-point    94 :       0.5108    0.4892    0.0000
  band No.  band energies     occupation 
      1     -11.8132      2.00000
      2     -10.2381      2.00000
      3      -5.4159      2.00000
      4      -4.0622      2.00000
      5      -3.9388      2.00000
      6      -0.8366     -0.00000
      7      -0.0556     -0.00000
      8       1.0322     -0.00000
      9       2.5813     -0.00000
     10       4.3334      0.00000
     11       4.4577      0.00000
     12       4.7699      0.00000

 k-point    95 :       0.5054    0.4946    0.0000
  band No.  band energies     occupation 
      1     -11.8161      2.00000
      2     -10.2368      2.00000
      3      -5.4153      2.00000
      4      -4.0472      2.00000
      5      -3.9391      2.00000
      6      -0.8607     -0.00000
      7      -0.0521     -0.00000
      8       1.0422     -0.00000
      9       2.5771     -0.00000
     10       4.3219      0.00000
     11       4.4549      0.00000
     12       4.7654      0.00000

 k-point    96 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -11.8170      2.00000
      2     -10.2364      2.00000
      3      -5.4151      2.00000
      4      -4.0421      2.00000
      5      -3.9392      2.00000
      6      -0.8688     -0.00000
      7      -0.0509     -0.00000
      8       1.0456     -0.00000
      9       2.5757     -0.00000
     10       4.3181      0.00000
     11       4.4539      0.00000
     12       4.7638      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
 42.280  -0.050   0.000   0.060   0.000   0.000   0.001   0.000
 -0.050   1.469   0.000   0.002   0.000  -0.000  -0.000  -0.000
  0.000   0.000   9.662  -0.000   0.000   0.002  -0.000  -0.000
  0.060   0.002  -0.000   9.657   0.000  -0.000   0.002  -0.000
  0.000   0.000   0.000   0.000   9.662  -0.000  -0.000   0.002
  0.000  -0.000   0.002  -0.000  -0.000   0.007   0.000   0.000
  0.001  -0.000  -0.000   0.002  -0.000   0.000   0.007   0.000
  0.000  -0.000  -0.000  -0.000   0.002   0.000   0.000   0.007
  0.000   0.000  -0.000   0.000   0.001   0.000  -0.000   0.000
  0.000   0.000   0.007   0.000   0.000   0.001   0.000  -0.000
 -0.005   0.000  -0.000   0.009   0.000  -0.000   0.001  -0.000
  0.000   0.000   0.000  -0.000   0.007  -0.000   0.000   0.001
 -0.000  -0.000   0.001  -0.000  -0.000   0.000   0.000   0.000
 total augmentation occupancy for first ion, spin component:           1
  2.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   1.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   1.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   1.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000


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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.201   1.171   0.027   2.398
    2        1.201   1.171   0.027   2.398
--------------------------------------------------
tot          2.401   2.342   0.054   4.797
 
    CHARGE:  cpu time      0.1178: real time      0.1179
    FORLOC:  cpu time      0.0014: real time      0.0014
    FORNL :  cpu time      0.3917: real time      0.3919
    STRESS:  cpu time      1.1695: real time      1.1735
    FORCOR:  cpu time      0.0323: real time      0.0325
    FORHAR:  cpu time      0.0075: real time      0.0075
    OFIELD:  cpu time      0.0001: real time      0.0001

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    -0.81268    -0.81268    -0.81268
  Ewald     619.94769   619.97105  -827.76931     0.00000     0.00783    -0.00000
  Hartree   653.55338   652.81095  -641.82344     0.50001    -0.08980    -0.16200
  E(xc)     -39.86884   -39.95220   -40.19324     0.06674    -0.09867    -0.07178
  Local   -1430.72495 -1429.66140  1308.86844    -0.65418    -0.89896    -0.36976
  n-local   165.95177   166.81244   167.30273    -0.65113     0.94929     0.70832
  augment   -33.79068   -34.08736   -34.28343     0.23876    -0.19461    -0.16407
  Kinetic    66.46469    65.63536    68.80810    -0.44619     0.71416     0.88998
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.72038     0.71617     0.09717    -0.94598     0.38926     0.83069
  in kB       3.92430     3.90136     0.52934    -5.15326     2.12050     4.52519
  external pressure =        2.79 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      340.00
  volume of cell :      294.11
      direct lattice vectors                 reciprocal lattice vectors
     4.120736017  0.000000000  0.000000000     0.242675094 -0.140108531  0.000000000
     2.060368009  3.568662073  0.000000000     0.000000000  0.280217062  0.000000000
     0.000000000  0.000000000 20.000000000     0.000000000  0.000000000  0.050000000

  length of vectors
     4.120736017  4.120736017 20.000000000     0.280217062  0.280217062  0.050000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.160E+01 -.955E+00 0.988E+02   0.141E-07 -.476E-02 -.107E+03   0.878E+00 0.568E+00 0.855E+01   0.275E+00 0.159E+00 0.913E-01
   0.159E+01 0.955E+00 -.988E+02   -.141E-07 0.476E-02 0.107E+03   -.878E+00 -.568E+00 -.854E+01   -.275E+00 -.159E+00 -.985E-01
 -----------------------------------------------------------------------------------------------
   -.133E-03 -.165E-03 0.725E-02   -.734E-15 0.160E-14 0.000E+00   -.239E-03 0.383E-03 0.103E-01   -.108E-05 0.420E-05 -.724E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000        -0.441604     -0.231975     -0.076366
      4.12074      2.37881      1.64539         0.441604      0.231975      0.076366
 -----------------------------------------------------------------------------------
    total drift:                               -0.000373      0.000223      0.010317


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -7.59169158 eV

  energy  without entropy=       -7.59414131  energy(sigma->0) =       -7.59250815
 


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


    POTLOK:  cpu time      0.0358: real time      0.0358


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


     LOOP+:  cpu time     12.9901: real time     13.0112
    4ORBIT:  cpu time      0.0000: real time      0.0000



 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.201   1.171   0.027   2.398
    2        1.201   1.171   0.027   2.398
--------------------------------------------------
tot          2.401   2.342   0.054   4.797
 

 total amount of memory used by VASP MPI-rank0    35955. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:        292. kBytes
   fftplans  :       1276. kBytes
   grid      :       1836. kBytes
   one-center:          8. kBytes
   wavefun   :       2543. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):       15.260
                            User time (sec):       15.008
                          System time (sec):        0.252
                         Elapsed time (sec):       16.739
  
                   Maximum memory used (kb):      115760.
                   Average memory used (kb):          N/A
  
                          Minor page faults:        21682
                          Major page faults:            0
                 Voluntary context switches:          775
