
     Program PWSCF v.5.1.2 starts on  4Jan2016 at 12:52:17 

     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     1 processors
     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


     G-vector sticks info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     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=    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         0.01 Mb     (     164,    4)
        NL pseudopotentials             0.07 Mb     (     164,   26)
        Each V/rho on FFT grid          0.05 Mb     (    3375)
        Each G-vector array             0.01 Mb     (    1291)
        G-vector shells                 0.00 Mb     (      40)
     Largest temporary arrays     est. size (Mb)     dimensions
        Auxiliary wavefunctions         0.04 Mb     (     164,   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           0.41 Mb     (    3375,    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        0.2 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 =  1.5

     total cpu time spent up to now is        0.2 secs

     total energy              =     -16.93712740 Ry
     Harris-Foulkes estimate   =     -16.93817655 Ry
     estimated scf accuracy    <       0.02864657 Ry

     iteration #  2     ecut=    10.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  3.58E-04,  avg # of iterations =  1.0

     total cpu time spent up to now is        0.2 secs

     total energy              =     -16.93877167 Ry
     Harris-Foulkes estimate   =     -16.93835624 Ry
     estimated scf accuracy    <       0.00217839 Ry

     iteration #  3     ecut=    10.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.72E-05,  avg # of iterations =  3.0

     total cpu time spent up to now is        0.2 secs

     total energy              =     -16.93919115 Ry
     Harris-Foulkes estimate   =     -16.93931767 Ry
     estimated scf accuracy    <       0.00025133 Ry

     iteration #  4     ecut=    10.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  3.14E-06,  avg # of iterations =  3.4

     total cpu time spent up to now is        0.2 secs

     total energy              =     -16.93912751 Ry
     Harris-Foulkes estimate   =     -16.93947016 Ry
     estimated scf accuracy    <       0.00065255 Ry

     iteration #  5     ecut=    10.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  3.14E-06,  avg # of iterations =  2.8

     total cpu time spent up to now is        0.3 secs

     total energy              =     -16.93923328 Ry
     Harris-Foulkes estimate   =     -16.93923242 Ry
     estimated scf accuracy    <       0.00000104 Ry

     iteration #  6     ecut=    10.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.30E-08,  avg # of iterations =  4.4

     total cpu time spent up to now is        0.3 secs

     total energy              =     -16.93923596 Ry
     Harris-Foulkes estimate   =     -16.93923697 Ry
     estimated scf accuracy    <       0.00000186 Ry

     iteration #  7     ecut=    10.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.30E-08,  avg # of iterations =  3.4

     total cpu time spent up to now is        0.3 secs

     total energy              =     -16.93923633 Ry
     Harris-Foulkes estimate   =     -16.93923678 Ry
     estimated scf accuracy    <       0.00000104 Ry

     iteration #  8     ecut=    10.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.30E-08,  avg # of iterations =  1.0

     total cpu time spent up to now is        0.3 secs

     total energy              =     -16.93923638 Ry
     Harris-Foulkes estimate   =     -16.93923641 Ry
     estimated scf accuracy    <       0.00000012 Ry

     iteration #  9     ecut=    10.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.56E-09,  avg # of iterations =  3.0

     total cpu time spent up to now is        0.3 secs

     total energy              =     -16.93923643 Ry
     Harris-Foulkes estimate   =     -16.93923643 Ry
     estimated scf accuracy    <          4.9E-09 Ry

     iteration # 10     ecut=    10.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  6.07E-11,  avg # of iterations =  3.4

     total cpu time spent up to now is        0.3 secs

     total energy              =     -16.93923643 Ry
     Harris-Foulkes estimate   =     -16.93923643 Ry
     estimated scf accuracy    <       0.00000002 Ry

     iteration # 11     ecut=    10.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  6.07E-11,  avg # of iterations =  2.0

     total cpu time spent up to now is        0.4 secs

     total energy              =     -16.93923643 Ry
     Harris-Foulkes estimate   =     -16.93923643 Ry
     estimated scf accuracy    <          2.8E-09 Ry

     iteration # 12     ecut=    10.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  3.47E-11,  avg # of iterations =  2.6

     total cpu time spent up to now is        0.4 secs

     total energy              =     -16.93923643 Ry
     Harris-Foulkes estimate   =     -16.93923643 Ry
     estimated scf accuracy    <          3.0E-10 Ry

     iteration # 13     ecut=    10.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  3.72E-12,  avg # of iterations =  1.0

     total cpu time spent up to now is        0.4 secs

     total energy              =     -16.93923643 Ry
     Harris-Foulkes estimate   =     -16.93923643 Ry
     estimated scf accuracy    <          3.0E-10 Ry

     iteration # 14     ecut=    10.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  3.72E-12,  avg # of iterations =  1.0

     total cpu time spent up to now is        0.4 secs

     total energy              =     -16.93923643 Ry
     Harris-Foulkes estimate   =     -16.93923643 Ry
     estimated scf accuracy    <          1.4E-10 Ry

     iteration # 15     ecut=    10.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.79E-12,  avg # of iterations =  3.0

     total cpu time spent up to now is        0.4 secs

     total energy              =     -16.93923643 Ry
     Harris-Foulkes estimate   =     -16.93923643 Ry
     estimated scf accuracy    <          1.3E-10 Ry

     iteration # 16     ecut=    10.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.57E-12,  avg # of iterations =  1.0

     total cpu time spent up to now is        0.4 secs

     End of self-consistent calculation

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

    -5.4570  -1.0477   1.9751   3.1580

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

    -6.8167   1.1962   4.6882   4.6882

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

    -6.8202   1.2077   4.6870   4.6948

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

    -5.4510  -1.0533   1.9650   3.1541

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

    -5.4515  -1.0501   1.9654   3.1510

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

    -5.4504  -1.0565   1.9646   3.1573

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

    -5.4576  -1.0445   1.9755   3.1549

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

    -6.8270   1.2308   4.6965   4.6965

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

    -5.4564  -1.0510   1.9748   3.1612

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

    -6.8236   1.2193   4.6898   4.6974

     highest occupied level (ev):     4.6974

!    total energy              =     -16.93923643 Ry
     Harris-Foulkes estimate   =     -16.93923643 Ry
     estimated scf accuracy    <          4.5E-11 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =       3.16190956 Ry
     hartree contribution      =       1.51546743 Ry
     xc contribution           =      -4.77360631 Ry
     ewald contribution        =     -16.84300710 Ry

     convergence has been achieved in  16 iterations

     Writing output data file GaAs.save

     init_run     :      0.07s CPU      0.11s WALL (       1 calls)
     electrons    :      0.25s CPU      0.26s WALL (       1 calls)

     Called by init_run:
     wfcinit      :      0.03s CPU      0.04s WALL (       1 calls)
     potinit      :      0.00s CPU      0.00s WALL (       1 calls)

     Called by electrons:
     c_bands      :      0.19s CPU      0.20s WALL (      17 calls)
     sum_band     :      0.03s CPU      0.03s WALL (      17 calls)
     v_of_rho     :      0.02s CPU      0.02s WALL (      17 calls)
     mix_rho      :      0.00s CPU      0.01s WALL (      17 calls)

     Called by c_bands:
     init_us_2    :      0.02s CPU      0.02s WALL (     350 calls)
     cegterg      :      0.16s CPU      0.17s WALL (     170 calls)

     Called by *egterg:
     h_psi        :      0.14s CPU      0.15s WALL (     575 calls)
     g_psi        :      0.00s CPU      0.00s WALL (     395 calls)
     cdiaghg      :      0.02s CPU      0.03s WALL (     555 calls)

     Called by h_psi:
     add_vuspsi   :      0.02s CPU      0.02s WALL (     575 calls)

     General routines
     calbec       :      0.02s CPU      0.02s WALL (     575 calls)
     fft          :      0.01s CPU      0.02s WALL (     188 calls)
     fftw         :      0.10s CPU      0.10s WALL (    5556 calls)
     davcio       :      0.00s CPU      0.00s WALL (      10 calls)

     Parallel routines
     fft_scatter  :      0.01s CPU      0.01s WALL (    5744 calls)

     PWSCF        :     0.38s CPU         0.46s WALL


   This run was terminated on:  12:52:18   4Jan2016            

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