
     Program PWSCF v.6.0 (svn rev. 13286) starts on  7Feb2017 at 14: 1:33 

     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
     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         120     120     42                 1221     1221     229
     Max         121     121     43                 1224     1224     230
     Sum         241     241     85                 2445     2445     459



     bravais-lattice index     =            2
     lattice parameter (alat)  =      10.5000  a.u.
     unit-cell volume          =     289.4062 (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     =      16.0000  Ry
     charge density cutoff     =      64.0000  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)=  10.500000  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=     2
                       cart. coord. in units 2pi/alat
        k(    1) = (   0.2500000   0.2500000   0.2500000), wk =   0.5000000
        k(    2) = (   0.2500000   0.2500000   0.7500000), wk =   1.5000000

     Dense  grid:     2445 G-vectors     FFT dimensions: (  20,  20,  20)

     Estimated max dynamical RAM per process >       0.88MB

     Estimated total allocated dynamical RAM >       1.76MB

     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:     4.3 Mb

     Self-consistent Calculation

     iteration #  1     ecut=    16.00 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 =  9.16E-04,  avg # of iterations =  1.0

     total cpu time spent up to now is        0.0 secs

     total energy              =     -16.97731072 Ry
     Harris-Foulkes estimate   =     -17.00947061 Ry
     estimated scf accuracy    <       0.07330317 Ry

     iteration #  2     ecut=    16.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  9.16E-04,  avg # of iterations =  2.0

     total cpu time spent up to now is        0.0 secs

     total energy              =     -16.98748546 Ry
     Harris-Foulkes estimate   =     -16.98977478 Ry
     estimated scf accuracy    <       0.00534008 Ry

     iteration #  3     ecut=    16.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  6.68E-05,  avg # of iterations =  2.5

     total cpu time spent up to now is        0.1 secs

     total energy              =     -16.98876479 Ry
     Harris-Foulkes estimate   =     -16.98878222 Ry
     estimated scf accuracy    <       0.00026538 Ry

     iteration #  4     ecut=    16.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  3.32E-06,  avg # of iterations =  1.0

     total cpu time spent up to now is        0.1 secs

     total energy              =     -16.98877360 Ry
     Harris-Foulkes estimate   =     -16.98877707 Ry
     estimated scf accuracy    <       0.00000662 Ry

     iteration #  5     ecut=    16.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  8.28E-08,  avg # of iterations =  3.0

     total cpu time spent up to now is        0.1 secs

     total energy              =     -16.98877669 Ry
     Harris-Foulkes estimate   =     -16.98877688 Ry
     estimated scf accuracy    <       0.00000029 Ry

     iteration #  6     ecut=    16.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  3.67E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is        0.1 secs

     total energy              =     -16.98877678 Ry
     Harris-Foulkes estimate   =     -16.98877679 Ry
     estimated scf accuracy    <       0.00000002 Ry

     iteration #  7     ecut=    16.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.85E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is        0.1 secs

     End of self-consistent calculation

          k = 0.2500 0.2500 0.2500 (   311 PWs)   bands (ev):

    -6.3572   1.7036   4.6972   4.6972

          k = 0.2500 0.2500 0.7500 (   311 PWs)   bands (ev):

    -5.1816  -0.0414   2.3127   3.5087

     highest occupied level (ev):     4.6972

!    total energy              =     -16.98877678 Ry
     Harris-Foulkes estimate   =     -16.98877679 Ry
     estimated scf accuracy    <          5.0E-09 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =       3.42291934 Ry
     hartree contribution      =       1.56208776 Ry
     xc contribution           =      -4.83631795 Ry
     ewald contribution        =     -17.13746592 Ry

     convergence has been achieved in   7 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=   -5.09
  -0.00003460  -0.00000000   0.00000000         -5.09     -0.00      0.00
  -0.00000000  -0.00003460  -0.00000000         -0.00     -5.09     -0.00
   0.00000000  -0.00000000  -0.00003460          0.00     -0.00     -5.09


     Writing output data file alas.save

     init_run     :      0.03s CPU      0.03s WALL (       1 calls)
     electrons    :      0.02s CPU      0.02s WALL (       1 calls)
     forces       :      0.00s CPU      0.00s WALL (       1 calls)
     stress       :      0.00s CPU      0.01s 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      :      0.01s CPU      0.01s WALL (       8 calls)
     sum_band     :      0.00s CPU      0.00s WALL (       8 calls)
     v_of_rho     :      0.00s CPU      0.00s WALL (       8 calls)
     mix_rho      :      0.00s CPU      0.00s WALL (       8 calls)

     Called by c_bands:
     init_us_2    :      0.00s CPU      0.00s WALL (      38 calls)
     cegterg      :      0.01s CPU      0.01s WALL (      16 calls)

     Called by sum_band:

     Called by *egterg:
     h_psi        :      0.00s CPU      0.01s WALL (      49 calls)
     g_psi        :      0.00s CPU      0.00s WALL (      31 calls)
     cdiaghg      :      0.00s CPU      0.00s WALL (      45 calls)

     Called by h_psi:
     h_psi:pot    :      0.00s CPU      0.01s WALL (      49 calls)
     h_psi:calbec :      0.00s CPU      0.00s WALL (      49 calls)
     vloc_psi     :      0.00s CPU      0.01s WALL (      49 calls)
     add_vuspsi   :      0.00s CPU      0.00s WALL (      49 calls)

     General routines
     calbec       :      0.00s CPU      0.00s WALL (      59 calls)
     fft          :      0.00s CPU      0.00s WALL (      38 calls)
     fftw         :      0.00s CPU      0.01s WALL (     454 calls)
     davcio       :      0.00s CPU      0.00s WALL (       2 calls)

     Parallel routines
     fft_scatter  :      0.00s CPU      0.00s WALL (     492 calls)

     PWSCF        :     0.10s CPU         0.10s WALL


   This run was terminated on:  14: 1:33   7Feb2017            

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