
     Program PWSCF v.4.3.2      starts on 16Sep2011 at 15:40: 5 

     This program is part of the open-source Quantum ESPRESSO suite
     for quantum simulation of materials; please cite
         "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
          URL http://www.quantum-espresso.org", 
     in publications or presentations arising from this work. More details at
     http://www.quantum-espresso.org/quote.php

     Parallel version (MPI), running on     2 processors
     R & G space division:  proc/pool =    2

     EXPERIMENTAL VERSION WITH EXACT EXCHANGE

     Current dimensions of program PWSCF are:
     Max number of different atomic species (ntypx) = 10
     Max number of k-points (npk) =  40000
     Max angular momentum in pseudopotentials (lmaxx) =  3
     Waiting for input...
     Reading input from stdin

     Atomic positions and unit cell read from directory:
     ./si.save/


     gamma-point specific algorithms are used

     Subspace diagonalization in iterative solution of the eigenvalue problem:
     a serial algorithm will be used

     Found symmetry operation: I + ( -0.5000 -0.5000  0.0000)
     This is a supercell, fractional translations are disabled
 ATT1.1.1
 ATT1.1.2
 ATT1.1.3
 ATT1.1.4
 ATT1.1.5
 ATT1.1.6

     Parallelization info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Min         247     247     60                 4191     4191     508
     Max         250     250     61                 4194     4194     513
     Sum         497     497    121                 8385     8385    1021
     Tot         249     249     61



     bravais-lattice index     =            8
     lattice parameter (alat)  =      10.2600  a.u.
     unit-cell volume          =    1080.0456 (a.u.)^3
     number of atoms/cell      =            8
     number of atomic types    =            1
     number of electrons       =        32.00
     number of Kohn-Sham states=           32
     kinetic-energy cutoff     =      15.0000  Ry
     charge density cutoff     =      60.0000  Ry
     Exchange-correlation      =  SLA  PZ   NOGX NOGC ( 1 1 0 0 0)
     EXX-fraction              =        0.00

     celldm(1)=  10.260000  celldm(2)=   1.000000  celldm(3)=   1.000000
     celldm(4)=   0.000000  celldm(5)=   0.000000  celldm(6)=   0.000000

     crystal axes: (cart. coord. in units of alat)
               a(1) = (   1.000000   0.000000   0.000000 )  
               a(2) = (   0.000000   1.000000   0.000000 )  
               a(3) = (   0.000000   0.000000   1.000000 )  

     reciprocal axes: (cart. coord. in units 2 pi/alat)
               b(1) = (  1.000000  0.000000  0.000000 )  
               b(2) = (  0.000000  1.000000  0.000000 )  
               b(3) = (  0.000000  0.000000  1.000000 )  


     PseudoPot. # 1 for Si read from file:
     ./Si.pz-vbc.UPF
     MD5 check sum: 6dfa03ddd5817404712e03e4d12deb78
     Pseudo is Norm-conserving, Zval =  4.0
     Generated by new atomic code, or converted to UPF format
     Using radial grid of  431 points,  2 beta functions with: 
                l(1) =   0
                l(2) =   1

     atomic species   valence    mass     pseudopotential
        Si             4.00     1.00000     Si( 1.00)

     No symmetry found



   Cartesian axes

     site n.     atom                  positions (alat units)
         1           Si  tau(   1) = (   0.0000000   0.0000000   0.0000000  )
         2           Si  tau(   2) = (   0.5000000   0.5000000   0.0000000  )
         3           Si  tau(   3) = (   0.0000000   0.5000000   0.5000000  )
         4           Si  tau(   4) = (   0.5000000   0.0000000   0.5000000  )
         5           Si  tau(   5) = (   0.2500000   0.2500000   0.2500000  )
         6           Si  tau(   6) = (   0.7500000   0.7500000   0.2500000  )
         7           Si  tau(   7) = (   0.7500000   0.2500000   0.7500000  )
         8           Si  tau(   8) = (   0.2500000   0.7500000   0.7500000  )

     number of k points=     1
                       cart. coord. in units 2pi/alat
        k(    1) = (   0.0000000   0.0000000   0.0000000), wk =   2.0000000

     Dense  grid:     4193 G-vectors     FFT dimensions: (  25,  25,  25)

     Largest allocated arrays     est. size (Mb)     dimensions
        Kohn-Sham Wavefunctions         0.13 Mb     (    257,   32)
        NL pseudopotentials             0.13 Mb     (    257,   32)
        Each V/rho on FFT grid          0.12 Mb     (   8125)
        Each G-vector array             0.02 Mb     (   2096)
        G-vector shells                 0.00 Mb     (    133)
     Largest temporary arrays     est. size (Mb)     dimensions
        Each subspace H/S matrix        0.01 Mb     (  32,  32)
        Each <psi_i|beta_j> matrix      0.01 Mb     (     32,   32)

     The potential is recalculated from file :
     ./si.save/charge-density.dat

     Starting wfc are random

     total cpu time spent up to now is        0.3 secs

     Band Structure Calculation
     CG style diagonalization

     ethr =  3.13E-13,  avg # of iterations = 39.3

     total cpu time spent up to now is        1.8 secs

     End of band structure calculation

          k = 0.0000 0.0000 0.0000     band energies (ev):

    -5.8356  -1.6936  -1.6936  -1.6935  -1.6935  -1.6935  -1.6935   3.2044
     3.2044   3.2044   3.2044   3.2044   3.2044   6.0789   6.0789   6.0789
     6.7558   6.7558   6.7558   6.7558   6.7558   6.7558   8.6434   8.6434
     8.6434   9.3574  13.7717  13.9854  13.9854  16.1090  16.1090  16.1090

     highest occupied, lowest unoccupied level (ev):     6.0789    6.7558

     Writing output data file si.save

     init_run     :      0.04s CPU      0.07s WALL (       1 calls)
     electrons    :      1.38s CPU      1.54s WALL (       1 calls)

     Called by init_run:
     wfcinit      :      0.00s CPU      0.00s WALL (       1 calls)
     potinit      :      0.01s CPU      0.01s WALL (       1 calls)

     Called by electrons:
     c_bands      :      1.38s CPU      1.54s WALL (       1 calls)
     v_of_rho     :      0.00s CPU      0.00s WALL (       1 calls)

     Called by c_bands:
     init_us_2    :      0.00s CPU      0.00s WALL (       1 calls)
     rcgdiagg     :      1.31s CPU      1.47s WALL (       4 calls)
     wfcrot       :      0.06s CPU      0.07s WALL (       4 calls)

     Called by *cgdiagg:
     h_psi        :      1.05s CPU      1.15s WALL (    1133 calls)
     rdiaghg      :      0.00s CPU      0.00s WALL (       4 calls)

     Called by h_psi:
     add_vuspsi   :      0.03s CPU      0.04s WALL (    1133 calls)

     General routines
     calbec       :      0.04s CPU      0.06s WALL (    2262 calls)
     fft          :      0.00s CPU      0.00s WALL (       3 calls)
     fftw         :      0.87s CPU      0.95s WALL (    2386 calls)
     davcio       :      0.00s CPU      0.00s WALL (       2 calls)

     Parallel routines
     fft_scatter  :      0.11s CPU      0.17s WALL (    2389 calls)
     EXX routines

     PWSCF        :     1.52s CPU         1.87s WALL


   This run was terminated on:  15:40: 7  16Sep2011            

=------------------------------------------------------------------------------=
   JOB DONE.
=------------------------------------------------------------------------------=
