
     Program PWSCF v.5.1.2 starts on  5Apr2016 at 13:23:57 

     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     2 processors
     R & G space division:  proc/nbgrp/npool/nimage =       2
     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:
     a serial algorithm will be used


     Parallelization info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Min          81      81     30                  645      645     165
     Max          82      82     31                  646      646     166
     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=           12
     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:
     ../../../../pseudo/ld1/31-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:
     ../../../../pseudo/ld1/33-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=     4
                       cart. coord. in units 2pi/alat
        k(    1) = (   0.1767767   0.1767767   0.1767767), wk =   0.2500000
        k(    2) = (   0.5303301   0.5303301  -0.1767767), wk =   0.7500000
        k(    3) = (   0.8838835   0.1767767   0.1767767), wk =   0.7500000
        k(    4) = (   0.5303301   0.5303301   0.5303301), wk =   0.2500000

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

     Largest allocated arrays     est. size (Mb)     dimensions
        Kohn-Sham Wavefunctions         0.02 Mb     (      87,   12)
        NL pseudopotentials             0.03 Mb     (      87,   26)
        Each V/rho on FFT grid          0.03 Mb     (    1800)
        Each G-vector array             0.00 Mb     (     646)
        G-vector shells                 0.00 Mb     (      40)
     Largest temporary arrays     est. size (Mb)     dimensions
        Auxiliary wavefunctions         0.06 Mb     (      87,   48)
        Each subspace H/S matrix        0.04 Mb     (      48,   48)
        Each <psi_i|beta_j> matrix      0.00 Mb     (      26,   12)

     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 = 18.8

     total cpu time spent up to now is        0.2 secs

     End of band structure calculation

          k = 0.1768 0.1768 0.1768 (   162 PWs)   bands (ev):

    -6.8219   1.2135   4.6924   4.6924   6.9637  10.1004  10.1004  11.5732
    14.3104  15.1489  15.1489  17.4231

          k = 0.5303 0.5303-0.1768 (   164 PWs)   bands (ev):

    -5.4539  -1.0505   1.9701   3.1561   7.7476  10.2201  11.9957  12.7213
    16.2363  17.7651  18.1531  18.7967

          k = 0.8839 0.1768 0.1768 (   164 PWs)   bands (ev):

    -5.4539  -1.0505   1.9701   3.1561   7.7476  10.2201  11.9957  12.7213
    16.2363  17.7651  18.1531  18.7967

          k = 0.5303 0.5303 0.5303 (   162 PWs)   bands (ev):

    -6.8219   1.2135   4.6924   4.6924   6.9637  10.1004  10.1004  11.5732
    14.3104  15.1489  15.1489  17.4231

     Writing output data file GaAs.save

     init_run     :      0.02s CPU      0.02s WALL (       1 calls)
     electrons    :      0.07s CPU      0.08s 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      :      0.07s CPU      0.08s 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 (       4 calls)
     cegterg      :      0.06s CPU      0.07s WALL (       5 calls)

     Called by *egterg:
     h_psi        :      0.03s CPU      0.03s WALL (      84 calls)
     g_psi        :      0.00s CPU      0.00s WALL (      75 calls)
     cdiaghg      :      0.03s CPU      0.03s WALL (      79 calls)

     Called by h_psi:
     add_vuspsi   :      0.00s CPU      0.00s WALL (      84 calls)

     General routines
     calbec       :      0.00s CPU      0.00s WALL (      84 calls)
     fft          :      0.00s CPU      0.00s WALL (      10 calls)
     fftw         :      0.02s CPU      0.02s WALL (    1542 calls)
     davcio       :      0.00s CPU      0.00s WALL (       4 calls)

     Parallel routines
     fft_scatter  :      0.01s CPU      0.01s WALL (    1552 calls)

     PWSCF        :     0.18s CPU         0.19s WALL


   This run was terminated on:  13:23:57   5Apr2016            

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