
     Program PWSCF v.6.0 (svn rev. 13188M) starts on  7Dec2016 at 13: 5: 8 

     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     4 processors
     R & G space division:  proc/nbgrp/npool/nimage =       4
     Waiting for input...
     Reading input from standard input

     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

     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          37      37     15                  309      309      76
     Max          38      38     16                  312      312      77
     Sum         151     151     61                 1243     1243     307



     bravais-lattice index     =            2
     lattice parameter (alat)  =      10.5750  a.u.
     unit-cell volume          =     295.6522 (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-08
     mixing beta               =       0.7000
     number of iterations used =            8  plain     mixing
     Exchange-correlation      =  SLA  PZ   NOGX NOGC ( 1  1  0  0 0 0)

     celldm(1)=  10.575000  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) = (  -0.500000   0.000000   0.500000 )  
               a(2) = (   0.000000   0.500000   0.500000 )  
               a(3) = (  -0.500000   0.500000   0.000000 )  

     reciprocal axes: (cart. coord. in units 2 pi/alat)
               b(1) = ( -1.000000 -1.000000  1.000000 )  
               b(2) = (  1.000000  1.000000  1.000000 )  
               b(3) = ( -1.000000  1.000000 -1.000000 )  


     PseudoPot. # 1 for Al read from file:
     /home/pietro/espresso-svn/pseudo/Al.pz-vbc.UPF
     MD5 check sum: 614279c88ff8d45c90147292d03ed420
     Pseudo is Norm-conserving, Zval =  3.0
     Generated by new atomic code, or converted to UPF format
     Using radial grid of  171 points,  2 beta functions with: 
                l(1) =   0
                l(2) =   1

     PseudoPot. # 2 for As read from file:
     /home/pietro/espresso-svn/pseudo/As.pz-bhs.UPF
     MD5 check sum: 451cd3365afcfc94d28b1934951c34a8
     Pseudo is Norm-conserving, Zval =  5.0
     Generated by new atomic code, or converted to UPF format
     Using radial grid of  525 points,  2 beta functions with: 
                l(1) =   0
                l(2) =   1

     atomic species   valence    mass     pseudopotential
        Al             3.00    26.98000     Al( 1.00)
        As             5.00    74.92000     As( 1.00)

     24 Sym. Ops. (no inversion) found



   Cartesian axes

     site n.     atom                  positions (alat units)
         1           Al  tau(   1) = (   0.0000000   0.0000000   0.0000000  )
         2           As  tau(   2) = (   0.2500000   0.2500000   0.2500000  )

     number of k points=    10
                       cart. coord. in units 2pi/alat
        k(    1) = (  -0.1250000   0.1250000   0.1250000), wk =   0.0625000
        k(    2) = (  -0.3750000   0.3750000  -0.1250000), wk =   0.1875000
        k(    3) = (   0.3750000  -0.3750000   0.6250000), wk =   0.1875000
        k(    4) = (   0.1250000  -0.1250000   0.3750000), wk =   0.1875000
        k(    5) = (  -0.1250000   0.6250000   0.1250000), wk =   0.1875000
        k(    6) = (   0.6250000  -0.1250000   0.8750000), wk =   0.3750000
        k(    7) = (   0.3750000   0.1250000   0.6250000), wk =   0.3750000
        k(    8) = (  -0.1250000  -0.8750000   0.1250000), wk =   0.1875000
        k(    9) = (  -0.3750000   0.3750000   0.3750000), wk =   0.0625000
        k(   10) = (   0.3750000  -0.3750000   1.1250000), wk =   0.1875000

     Dense  grid:     1243 G-vectors     FFT dimensions: (  15,  15,  15)

     Estimated max dynamical RAM per process >       0.24Mb

     Estimated total allocated dynamical RAM >       0.96Mb

     Initial potential from superposition of free atoms

     starting charge    7.99774, renormalised to    8.00000
     Starting wfc are    8 randomized atomic wfcs

     total cpu time spent up to now is        0.0 secs

     per-process dynamical memory:     3.8 Mb

     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 =  7.72E-04,  avg # of iterations =  1.0

     total cpu time spent up to now is        0.1 secs

     total energy              =     -16.88549481 Ry
     Harris-Foulkes estimate   =     -16.90694988 Ry
     estimated scf accuracy    <       0.06146394 Ry

     iteration #  2     ecut=    10.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  7.68E-04,  avg # of iterations =  2.0

     total cpu time spent up to now is        0.1 secs

     total energy              =     -16.89216463 Ry
     Harris-Foulkes estimate   =     -16.89412056 Ry
     estimated scf accuracy    <       0.00504622 Ry

     iteration #  3     ecut=    10.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  6.31E-05,  avg # of iterations =  2.0

     total cpu time spent up to now is        0.1 secs

     total energy              =     -16.89311584 Ry
     Harris-Foulkes estimate   =     -16.89315916 Ry
     estimated scf accuracy    <       0.00031157 Ry

     iteration #  4     ecut=    10.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  3.89E-06,  avg # of iterations =  1.2

     total cpu time spent up to now is        0.1 secs

     total energy              =     -16.89313179 Ry
     Harris-Foulkes estimate   =     -16.89313420 Ry
     estimated scf accuracy    <       0.00000518 Ry

     iteration #  5     ecut=    10.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  6.47E-08,  avg # of iterations =  3.1

     total cpu time spent up to now is        0.1 secs

     total energy              =     -16.89313482 Ry
     Harris-Foulkes estimate   =     -16.89313603 Ry
     estimated scf accuracy    <       0.00000221 Ry

     iteration #  6     ecut=    10.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.77E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is        0.1 secs

     End of self-consistent calculation

          k =-0.1250 0.1250 0.1250 (   165 PWs)   bands (ev):

    -6.7201   3.6323   4.7967   4.7967

          k =-0.3750 0.3750-0.1250 (   157 PWs)   bands (ev):

    -5.8919   1.0582   3.2885   4.4802

          k = 0.3750-0.3750 0.6250 (   158 PWs)   bands (ev):

    -5.1943  -0.4859   3.2823   3.8706

          k = 0.1250-0.1250 0.3750 (   160 PWs)   bands (ev):

    -6.2794   2.1983   4.0713   4.1316

          k =-0.1250 0.6250 0.1250 (   155 PWs)   bands (ev):

    -5.4839   0.8268   2.9808   3.3356

          k = 0.6250-0.1250 0.8750 (   158 PWs)   bands (ev):

    -4.7238  -0.1496   1.6753   2.7187

          k = 0.3750 0.1250 0.6250 (   158 PWs)   bands (ev):

    -5.2649   0.1959   2.3927   3.5960

          k =-0.1250-0.8750 0.1250 (   162 PWs)   bands (ev):

    -4.7816  -0.2454   2.2804   2.9207

          k =-0.3750 0.3750 0.3750 (   153 PWs)   bands (ev):

    -5.5854   0.0197   4.2393   4.2393

          k = 0.3750-0.3750 1.1250 (   160 PWs)   bands (ev):

    -4.9463  -0.1900   1.7578   3.6105

     highest occupied level (ev):     4.7967

!    total energy              =     -16.89313520 Ry
     Harris-Foulkes estimate   =     -16.89313520 Ry
     estimated scf accuracy    <          4.8E-09 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =       3.38129121 Ry
     hartree contribution      =       1.53615087 Ry
     xc contribution           =      -4.79465391 Ry
     ewald contribution        =     -17.01592337 Ry

     convergence has been achieved in   6 iterations

     Forces acting on atoms (Cartesian axes, Ry/au):

     atom    1 type  1   force =     0.00000000    0.00000000    0.00000000
     atom    2 type  2   force =     0.00000000    0.00000000    0.00000000

     Total force =     0.000000     Total SCF correction =     0.000000


     Computing stress (Cartesian axis) and pressure

          total   stress  (Ry/bohr**3)                   (kbar)     P=  -96.85
  -0.00065837   0.00000000   0.00000000        -96.85      0.00      0.00
   0.00000000  -0.00065837  -0.00000000          0.00    -96.85     -0.00
  -0.00000000  -0.00000000  -0.00065837         -0.00     -0.00    -96.85


     Writing output data file alas.save

     init_run     :      0.02s CPU      0.02s WALL (       1 calls)
     electrons    :      0.05s CPU      0.06s WALL (       1 calls)
     forces       :      0.00s CPU      0.00s WALL (       1 calls)
     stress       :      0.01s CPU      0.01s WALL (       1 calls)

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

     Called by electrons:
     c_bands      :      0.04s CPU      0.05s WALL (       7 calls)
     sum_band     :      0.01s CPU      0.01s WALL (       7 calls)
     v_of_rho     :      0.00s CPU      0.00s WALL (       7 calls)
     mix_rho      :      0.00s CPU      0.00s WALL (       7 calls)

     Called by c_bands:
     init_us_2    :      0.01s CPU      0.00s WALL (     170 calls)
     cegterg      :      0.04s CPU      0.04s WALL (      70 calls)

     Called by sum_band:

     Called by *egterg:
     h_psi        :      0.01s CPU      0.03s WALL (     213 calls)
     g_psi        :      0.00s CPU      0.00s WALL (     133 calls)
     cdiaghg      :      0.02s CPU      0.01s WALL (     193 calls)

     Called by h_psi:
     h_psi:pot    :      0.01s CPU      0.03s WALL (     213 calls)
     h_psi:calbec :      0.00s CPU      0.00s WALL (     213 calls)
     vloc_psi     :      0.00s CPU      0.03s WALL (     213 calls)
     add_vuspsi   :      0.00s CPU      0.00s WALL (     213 calls)

     General routines
     calbec       :      0.01s CPU      0.01s WALL (     263 calls)
     fft          :      0.00s CPU      0.00s WALL (      34 calls)
     fftw         :      0.00s CPU      0.03s WALL (    1980 calls)
     davcio       :      0.00s CPU      0.00s WALL (      10 calls)

     Parallel routines
     fft_scatter  :      0.00s CPU      0.01s WALL (    2014 calls)

     PWSCF        :     0.18s CPU         0.19s WALL


   This run was terminated on:  13: 5: 8   7Dec2016            

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