
     Program PWSCF v.5.1.2 starts on  4Nov2016 at 14:20:16 

     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 scf.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
               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=            4
     kinetic-energy cutoff     =      10.0000  Ry
     charge density cutoff     =      40.0000  Ry
     convergence threshold     =      1.0E-10
     mixing beta               =       0.7000
     number of iterations used =            8  plain     mixing
     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=     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         0.01 Mb     (      87,    4)
        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         0.02 Mb     (      87,   16)
        Each subspace H/S matrix        0.00 Mb     (      16,   16)
        Each <psi_i|beta_j> matrix      0.00 Mb     (      26,    4)
        Arrays for rho mixing           0.22 Mb     (    1800,    8)

     Initial potential from superposition of free atoms

     starting charge    7.99757, renormalised to    8.00000
     Starting wfc are   32 randomized atomic wfcs

     total cpu time spent up to now is        0.1 secs

     Self-consistent Calculation

     iteration #  1     ecut=    10.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations =  2.0

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

     Davidson diagonalization with overlap
     ethr =  3.35E-04,  avg # of iterations =  1.8

     total cpu time spent up to now is        0.1 secs

     total energy              =     -16.93710375 Ry
     Harris-Foulkes estimate   =     -16.93818461 Ry
     estimated scf accuracy    <       0.02870138 Ry

     iteration #  2     ecut=    10.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  3.59E-04,  avg # of iterations =  1.0

     total cpu time spent up to now is        0.1 secs

     total energy              =     -16.93877609 Ry
     Harris-Foulkes estimate   =     -16.93835624 Ry
     estimated scf accuracy    <       0.00216489 Ry

     iteration #  3     ecut=    10.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.71E-05,  avg # of iterations =  3.0

     total cpu time spent up to now is        0.1 secs

     total energy              =     -16.93918686 Ry
     Harris-Foulkes estimate   =     -16.93930848 Ry
     estimated scf accuracy    <       0.00023561 Ry

     iteration #  4     ecut=    10.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.95E-06,  avg # of iterations =  3.5

     total cpu time spent up to now is        0.1 secs

     total energy              =     -16.93914186 Ry
     Harris-Foulkes estimate   =     -16.93942679 Ry
     estimated scf accuracy    <       0.00053690 Ry

     iteration #  5     ecut=    10.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.95E-06,  avg # of iterations =  2.5

     total cpu time spent up to now is        0.1 secs

     total energy              =     -16.93923095 Ry
     Harris-Foulkes estimate   =     -16.93923009 Ry
     estimated scf accuracy    <       0.00000064 Ry

     iteration #  6     ecut=    10.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  7.97E-09,  avg # of iterations =  5.0

     total cpu time spent up to now is        0.1 secs

     total energy              =     -16.93923391 Ry
     Harris-Foulkes estimate   =     -16.93923479 Ry
     estimated scf accuracy    <       0.00000163 Ry

     iteration #  7     ecut=    10.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  7.97E-09,  avg # of iterations =  3.5

     total cpu time spent up to now is        0.1 secs

     total energy              =     -16.93923408 Ry
     Harris-Foulkes estimate   =     -16.93923470 Ry
     estimated scf accuracy    <       0.00000106 Ry

     iteration #  8     ecut=    10.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  7.97E-09,  avg # of iterations =  2.8

     total cpu time spent up to now is        0.1 secs

     total energy              =     -16.93923433 Ry
     Harris-Foulkes estimate   =     -16.93923435 Ry
     estimated scf accuracy    <       0.00000005 Ry

     iteration #  9     ecut=    10.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  6.17E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is        0.1 secs

     total energy              =     -16.93923434 Ry
     Harris-Foulkes estimate   =     -16.93923434 Ry
     estimated scf accuracy    <          2.1E-09 Ry

     iteration # 10     ecut=    10.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.68E-11,  avg # of iterations =  3.5

     total cpu time spent up to now is        0.1 secs

     End of self-consistent calculation

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

    -6.8219   1.2135   4.6923   4.6923

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

    -5.4540  -1.0505   1.9701   3.1561

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

    -5.4540  -1.0505   1.9701   3.1561

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

    -6.8219   1.2135   4.6923   4.6923

     highest occupied level (ev):     4.6923

!    total energy              =     -16.93923434 Ry
     Harris-Foulkes estimate   =     -16.93923434 Ry
     estimated scf accuracy    <          9.0E-12 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =       3.16191053 Ry
     hartree contribution      =       1.51546990 Ry
     xc contribution           =      -4.77360767 Ry
     ewald contribution        =     -16.84300710 Ry

     convergence has been achieved in  10 iterations

     Writing output data file GaAs.save

     init_run     :      0.03s CPU      0.03s WALL (       1 calls)
     electrons    :      0.05s CPU      0.06s WALL (       1 calls)

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

     Called by electrons:
     c_bands      :      0.04s CPU      0.04s WALL (      11 calls)
     sum_band     :      0.01s CPU      0.01s WALL (      11 calls)
     v_of_rho     :      0.01s CPU      0.01s WALL (      11 calls)
     mix_rho      :      0.00s CPU      0.00s WALL (      11 calls)

     Called by c_bands:
     init_us_2    :      0.00s CPU      0.00s WALL (      92 calls)
     cegterg      :      0.03s CPU      0.03s WALL (      44 calls)

     Called by *egterg:
     h_psi        :      0.03s CPU      0.03s WALL (     170 calls)
     g_psi        :      0.00s CPU      0.00s WALL (     122 calls)
     cdiaghg      :      0.01s CPU      0.01s WALL (     162 calls)

     Called by h_psi:
     add_vuspsi   :      0.00s CPU      0.00s WALL (     170 calls)

     General routines
     calbec       :      0.00s CPU      0.00s WALL (     170 calls)
     fft          :      0.00s CPU      0.00s WALL (     122 calls)
     fftw         :      0.02s CPU      0.02s WALL (    1642 calls)
     davcio       :      0.00s CPU      0.00s WALL (       4 calls)

     Parallel routines
     fft_scatter  :      0.01s CPU      0.01s WALL (    1764 calls)

     PWSCF        :     0.14s CPU         0.16s WALL


   This run was terminated on:  14:20:16   4Nov2016            

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