
     Program PWSCF v.4.3.2      starts on 16Sep2011 at 15:34:11 

     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

     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
 ATT1.1.6

     Parallelization info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Min         248     248     72                 4192     4192     682
     Max         249     249     73                 4193     4193     683
     Sum         497     497    145                 8385     8385    1365



     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=           16
     kinetic-energy cutoff     =      15.0000  Ry
     charge density cutoff     =      60.0000  Ry
     convergence threshold     =      1.0E-10
     mixing beta               =       0.5000
     number of iterations used =            8  plain     mixing
     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)

     24 Sym. Ops. (no inversion) 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=     4
                       cart. coord. in units 2pi/alat
        k(    1) = (   0.1250000   0.1250000   0.1250000), wk =   0.2500000
        k(    2) = (   0.1250000   0.1250000   0.3750000), wk =   0.7500000
        k(    3) = (   0.1250000   0.3750000   0.3750000), wk =   0.7500000
        k(    4) = (   0.3750000   0.3750000   0.3750000), wk =   0.2500000

     Dense  grid:     8385 G-vectors     FFT dimensions: (  25,  25,  25)

     Largest allocated arrays     est. size (Mb)     dimensions
        Kohn-Sham Wavefunctions         0.13 Mb     (    534,   16)
        NL pseudopotentials             0.26 Mb     (    534,   32)
        Each V/rho on FFT grid          0.12 Mb     (   8125)
        Each G-vector array             0.03 Mb     (   4192)
        G-vector shells                 0.00 Mb     (    134)
     Largest temporary arrays     est. size (Mb)     dimensions
        Auxiliary wavefunctions         0.52 Mb     (    534,   64)
        Each subspace H/S matrix        0.06 Mb     (  64,  64)
        Each <psi_i|beta_j> matrix      0.01 Mb     (     32,   16)
        Arrays for rho mixing           0.99 Mb     (   8125,   8)

     Initial potential from superposition of free atoms

     starting charge   31.99603, renormalised to   32.00000
     Starting wfc are random

     total cpu time spent up to now is        0.5 secs

     Self-consistent Calculation

     iteration #  1     ecut=    15.00 Ry     beta=0.50
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations =  7.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  7.41E-04,  avg # of iterations =  1.8
 Exx not active 0.

     total cpu time spent up to now is        1.5 secs

     total energy              =     -63.33724468 Ry
     Harris-Foulkes estimate   =     -63.40289217 Ry
     estimated scf accuracy    <       0.23836628 Ry

     iteration #  2     ecut=    15.00 Ry     beta=0.50
     Davidson diagonalization with overlap
     ethr =  7.45E-04,  avg # of iterations =  1.0
 Exx not active 0.

     total cpu time spent up to now is        1.8 secs

     total energy              =     -63.33375275 Ry
     Harris-Foulkes estimate   =     -63.34485875 Ry
     estimated scf accuracy    <       0.03910822 Ry

     iteration #  3     ecut=    15.00 Ry     beta=0.50
     Davidson diagonalization with overlap
     ethr =  1.22E-04,  avg # of iterations =  2.0
 Exx not active 0.

     total cpu time spent up to now is        2.1 secs

     total energy              =     -63.33767848 Ry
     Harris-Foulkes estimate   =     -63.33807270 Ry
     estimated scf accuracy    <       0.00094620 Ry

     iteration #  4     ecut=    15.00 Ry     beta=0.50
     Davidson diagonalization with overlap
     ethr =  2.96E-06,  avg # of iterations =  3.0
 Exx not active 0.

     total cpu time spent up to now is        2.4 secs

     total energy              =     -63.33797841 Ry
     Harris-Foulkes estimate   =     -63.33810520 Ry
     estimated scf accuracy    <       0.00025887 Ry

     iteration #  5     ecut=    15.00 Ry     beta=0.50
     Davidson diagonalization with overlap
     ethr =  8.09E-07,  avg # of iterations =  2.0
 Exx not active 0.

     total cpu time spent up to now is        2.8 secs

     total energy              =     -63.33801471 Ry
     Harris-Foulkes estimate   =     -63.33801448 Ry
     estimated scf accuracy    <       0.00000136 Ry

     iteration #  6     ecut=    15.00 Ry     beta=0.50
     Davidson diagonalization with overlap
     ethr =  4.26E-09,  avg # of iterations =  4.2
 Exx not active 0.

     total cpu time spent up to now is        3.2 secs

     total energy              =     -63.33801535 Ry
     Harris-Foulkes estimate   =     -63.33801602 Ry
     estimated scf accuracy    <       0.00000199 Ry

     iteration #  7     ecut=    15.00 Ry     beta=0.50
     Davidson diagonalization with overlap
     ethr =  4.26E-09,  avg # of iterations =  1.0
 Exx not active 0.

     total cpu time spent up to now is        3.5 secs

     total energy              =     -63.33801530 Ry
     Harris-Foulkes estimate   =     -63.33801542 Ry
     estimated scf accuracy    <       0.00000026 Ry

     iteration #  8     ecut=    15.00 Ry     beta=0.50
     Davidson diagonalization with overlap
     ethr =  8.15E-10,  avg # of iterations =  2.2
 Exx not active 0.

     total cpu time spent up to now is        3.8 secs

     total energy              =     -63.33801534 Ry
     Harris-Foulkes estimate   =     -63.33801534 Ry
     estimated scf accuracy    <          4.4E-09 Ry

     iteration #  9     ecut=    15.00 Ry     beta=0.50
     Davidson diagonalization with overlap
     ethr =  1.37E-11,  avg # of iterations =  3.0
 Exx not active 0.

     total cpu time spent up to now is        4.1 secs

     total energy              =     -63.33801534 Ry
     Harris-Foulkes estimate   =     -63.33801534 Ry
     estimated scf accuracy    <          1.6E-09 Ry

     iteration # 10     ecut=    15.00 Ry     beta=0.50
     Davidson diagonalization with overlap
     ethr =  5.13E-12,  avg # of iterations =  2.0
 Exx not active 0.

     total cpu time spent up to now is        4.4 secs

     End of self-consistent calculation

          k = 0.1250 0.1250 0.1250 (  1060 PWs)   bands (ev):

    -5.6482  -2.5539  -2.5539  -2.5539  -0.7104  -0.7104  -0.7103   2.6086
     2.6086   2.6086   3.3742   3.3742   3.3742   4.4787   5.7832   5.7832

          k = 0.1250 0.1250 0.3750 (  1065 PWs)   bands (ev):

    -5.1102  -4.0553  -2.3711  -2.3711  -0.8194  -0.8194   1.1657   1.9768
     1.9768   2.8614   3.0895   3.0895   3.3850   3.8526   4.7449   4.8250

          k = 0.1250 0.3750 0.3750 (  1058 PWs)   bands (ev):

    -4.5976  -3.6263  -3.6263  -2.9152  -0.5444   0.2538   0.2538   1.4572
     2.0519   2.7308   2.7308   3.7475   4.1305   4.1305   4.1756   5.2937

          k = 0.3750 0.3750 0.3750 (  1046 PWs)   bands (ev):

    -4.1528  -3.4191  -3.4191  -3.4191  -0.6736  -0.6736  -0.6736   0.1234
     3.7875   3.7875   3.7876   4.5018   4.5018   4.5018   4.9800   4.9800

!    total energy              =     -63.33801534 Ry
     Harris-Foulkes estimate   =     -63.33801534 Ry
     estimated scf accuracy    <          1.1E-11 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =      18.68312209 Ry
     hartree contribution      =       4.35517119 Ry
     xc contribution           =     -19.17259032 Ry
     ewald contribution        =     -67.20371830 Ry
     - averaged Fock potential =      -0.00000000 Ry
     + Fock energy             =       0.00000000 Ry
 DEXX 0. 1.E-10

     convergence has been achieved in  10 iterations

     Writing output data file si.save

     init_run     :      0.17s CPU      0.42s WALL (       1 calls)
     electrons    :      3.38s CPU      3.91s WALL (       1 calls)

     Called by init_run:
     wfcinit      :      0.09s CPU      0.29s WALL (       1 calls)
     potinit      :      0.01s CPU      0.01s WALL (       1 calls)

     Called by electrons:
     c_bands      :      2.84s CPU      3.20s WALL (      11 calls)
     sum_band     :      0.45s CPU      0.57s WALL (      11 calls)
     v_of_rho     :      0.03s CPU      0.03s WALL (      11 calls)
     mix_rho      :      0.03s CPU      0.05s WALL (      11 calls)

     Called by c_bands:
     init_us_2    :      0.07s CPU      0.07s WALL (      92 calls)
     cegterg      :      2.68s CPU      3.02s WALL (      44 calls)

     Called by *egterg:
     h_psi        :      2.10s CPU      2.41s WALL (     165 calls)
     g_psi        :      0.02s CPU      0.02s WALL (     117 calls)
     cdiaghg      :      0.22s CPU      0.40s WALL (     157 calls)

     Called by h_psi:
     add_vuspsi   :      0.09s CPU      0.10s WALL (     165 calls)

     General routines
     calbec       :      0.12s CPU      0.17s WALL (     165 calls)
     fft          :      0.03s CPU      0.05s WALL (      45 calls)
     fftw         :      1.94s CPU      2.29s WALL (    4926 calls)
     davcio       :      0.07s CPU      0.11s WALL (     136 calls)

     Parallel routines
     fft_scatter  :      0.29s CPU      0.57s WALL (    4971 calls)
     EXX routines

     PWSCF        :     3.61s CPU         4.48s WALL


   This run was terminated on:  15:34:16  16Sep2011            

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