
     Program PWSCF v.5.1.2 starts on  4Jan2016 at 12:52:23 

     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

     Parallel version (MPI), running on     8 processors
     R & G space division:  proc/nbgrp/npool/nimage =       8
     Reading input from wfn.in

     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

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

               file 31-Ga.PBE.UPF: wavefunction(s)  4d 4f renormalized
               file 33-As.PBE.UPF: wavefunction(s)  4f renormalized

     Subspace diagonalization in iterative solution of the eigenvalue problem:
     scalapack distributed-memory algorithm (size of sub-group:  2*  2 procs)


     Parallelization info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Min          19      19      7                  161      161      40
     Max          21      21      8                  162      162      42
     Sum         163     163     61                 1291     1291     331



     bravais-lattice index     =            0
     lattice parameter (alat)  =       7.5544  a.u.
     unit-cell volume          =     304.8518 (a.u.)^3
     number of atoms/cell      =            2
     number of atomic types    =            2
     number of electrons       =         8.00
     number of Kohn-Sham states=            9
     kinetic-energy cutoff     =      10.0000  Ry
     charge density cutoff     =      40.0000  Ry
     Exchange-correlation      = PBE ( 1  4  3  4 0 0)

     celldm(1)=   7.554422  celldm(2)=   0.000000  celldm(3)=   0.000000
     celldm(4)=   0.000000  celldm(5)=   0.000000  celldm(6)=   0.000000

     crystal axes: (cart. coord. in units of alat)
               a(1) = (   0.000000   0.707107   0.707107 )  
               a(2) = (   0.707107   0.000000   0.707107 )  
               a(3) = (   0.707107   0.707107   0.000000 )  

     reciprocal axes: (cart. coord. in units 2 pi/alat)
               b(1) = ( -0.707107  0.707107  0.707107 )  
               b(2) = (  0.707107 -0.707107  0.707107 )  
               b(3) = (  0.707107  0.707107 -0.707107 )  


     PseudoPot. # 1 for Ga read from file:
     ../../../../Data/Pseudos/31-Ga.PBE.UPF
     MD5 check sum: d2addd91d8bcf9a88adfbbdfd2637de8
     Pseudo is Norm-conserving, Zval =  3.0
     Generated using FHI98PP, converted with fhi2upf.x v.5.0.2
     Using radial grid of  529 points,  3 beta functions with: 
                l(1) =   1
                l(2) =   2
                l(3) =   3

     PseudoPot. # 2 for As read from file:
     ../../../../Data/Pseudos/33-As.PBE.UPF
     MD5 check sum: 9c0f5dd9d369d21dd57660ed5a27ee1c
     Pseudo is Norm-conserving, Zval =  5.0
     Generated using FHI98PP, converted with fhi2upf.x v.5.0.2
     Using radial grid of  531 points,  3 beta functions with: 
                l(1) =   0
                l(2) =   1
                l(3) =   3

     atomic species   valence    mass     pseudopotential
        Ga             3.00    69.72300     Ga( 1.00)
        As             5.00    74.92160     As( 1.00)

     24 Sym. Ops. (no inversion) found



   Cartesian axes

     site n.     atom                  positions (alat units)
         1           Ga  tau(   1) = (   0.0000000   0.0000000   0.0000000  )
         2           As  tau(   2) = (   0.3535534   0.3535534   0.3535534  )

     number of k points=    10
                       cart. coord. in units 2pi/alat
        k(    1) = (   0.5296230  -0.1760696   0.1774838), wk =   0.3750000
        k(    2) = (  -0.1774838   0.1774838   0.1774838), wk =   0.0625000
        k(    3) = (   0.1760696   0.1774838   0.1774838), wk =   0.1875000
        k(    4) = (   0.5296230   0.5310372  -0.1760696), wk =   0.3750000
        k(    5) = (   0.1760696  -0.1760696   0.5310372), wk =   0.1875000
        k(    6) = (   0.8831764   0.1774838   0.1774838), wk =   0.1875000
        k(    7) = (   0.1760696   0.8845906  -0.1760696), wk =   0.1875000
        k(    8) = (  -0.5310372   0.5310372   0.5310372), wk =   0.0625000
        k(    9) = (  -0.1774838   0.8845906   0.1774838), wk =   0.1875000
        k(   10) = (   0.5296230   0.5310372   0.5310372), wk =   0.1875000

     Dense  grid:     1291 G-vectors     FFT dimensions: (  15,  15,  15)

     Largest allocated arrays     est. size (Mb)     dimensions
        Kohn-Sham Wavefunctions         0.00 Mb     (      26,    9)
        NL pseudopotentials             0.01 Mb     (      26,   26)
        Each V/rho on FFT grid          0.01 Mb     (     450)
        Each G-vector array             0.00 Mb     (     162)
        G-vector shells                 0.00 Mb     (      37)
     Largest temporary arrays     est. size (Mb)     dimensions
        Auxiliary wavefunctions         0.01 Mb     (      26,   36)
        Each subspace H/S matrix        0.00 Mb     (      18,   18)
        Each <psi_i|beta_j> matrix      0.00 Mb     (      26,    9)

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

     Starting wfc are   32 randomized atomic wfcs

     Band Structure Calculation
     Davidson diagonalization with overlap

     ethr =  1.25E-12,  avg # of iterations = 38.3

     total cpu time spent up to now is        1.6 secs

     End of band structure calculation

          k = 0.5296-0.1761 0.1775 (   164 PWs)   bands (ev):

    -5.4569  -1.0477   1.9751   3.1580   7.7490  10.2191  11.9906  12.7154
    16.2395

          k =-0.1775 0.1775 0.1775 (   162 PWs)   bands (ev):

    -6.8167   1.1962   4.6882   4.6882   6.9613  10.1041  10.1041  11.5897
    14.3072

          k = 0.1761 0.1775 0.1775 (   162 PWs)   bands (ev):

    -6.8201   1.2077   4.6870   4.6948   6.9630  10.0967  10.1066  11.5787
    14.3094

          k = 0.5296 0.5310-0.1761 (   164 PWs)   bands (ev):

    -5.4509  -1.0533   1.9650   3.1541   7.7463  10.2210  12.0006  12.7276
    16.2328

          k = 0.1761-0.1761 0.5310 (   164 PWs)   bands (ev):

    -5.4515  -1.0500   1.9654   3.1510   7.7441  10.2101  12.0027  12.7372
    16.2415

          k = 0.8832 0.1775 0.1775 (   164 PWs)   bands (ev):

    -5.4504  -1.0565   1.9646   3.1574   7.7483  10.2318  11.9990  12.7175
    16.2242

          k = 0.1761 0.8846-0.1761 (   164 PWs)   bands (ev):

    -5.4575  -1.0445   1.9755   3.1549   7.7468  10.2083  11.9926  12.7250
    16.2482

          k =-0.5310 0.5310 0.5310 (   162 PWs)   bands (ev):

    -6.8270   1.2308   4.6965   4.6965   6.9661  10.0966  10.0966  11.5567
    14.3136

          k =-0.1775 0.8846 0.1775 (   164 PWs)   bands (ev):

    -5.4564  -1.0510   1.9748   3.1612   7.7510  10.2298  11.9892  12.7054
    16.2310

          k = 0.5296 0.5310 0.5310 (   162 PWs)   bands (ev):

    -6.8236   1.2193   4.6899   4.6975   6.9646  10.0942  10.1041  11.5677
    14.3115

     Writing output data file GaAs.save

     init_run     :      0.01s CPU      0.02s WALL (       1 calls)
     electrons    :      0.64s CPU      1.47s WALL (       1 calls)

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

     Called by electrons:
     c_bands      :      0.64s CPU      1.46s 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 (      10 calls)
     cegterg      :      0.61s CPU      1.41s WALL (      23 calls)

     Called by *egterg:
     h_psi        :      0.08s CPU      0.13s WALL (     416 calls)
     g_psi        :      0.00s CPU      0.00s WALL (     383 calls)
     cdiaghg      :      0.47s CPU      1.12s WALL (     393 calls)

     Called by h_psi:
     add_vuspsi   :      0.01s CPU      0.01s WALL (     416 calls)

     General routines
     calbec       :      0.01s CPU      0.02s WALL (     416 calls)
     fft          :      0.00s CPU      0.00s WALL (      10 calls)
     fftw         :      0.06s CPU      0.09s WALL (    4126 calls)
     davcio       :      0.00s CPU      0.00s WALL (      10 calls)

     Parallel routines
     fft_scatter  :      0.03s CPU      0.06s WALL (    4136 calls)

     PWSCF        :     0.80s CPU         1.67s WALL


   This run was terminated on:  12:52:25   4Jan2016            

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