
     Program PWSCF v.6.1 (svn rev. 13369) starts on 21Aug2017 at 23: 6:41 

     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 & OpenMP), running on       8 processor cores
     Number of MPI processes:                 4
     Threads/MPI process:                     2
     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

     Found symmetry operation: I + ( -0.5000  0.0000  0.0000)
     This is a supercell, fractional translations are disabled

     Parallelization info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Min         187     187     54                 8037     8037    1261
     Max         188     188     56                 8044     8044    1262
     Sum         749     749    221                32157    32157    5047



     bravais-lattice index     =            0
     lattice parameter (alat)  =      10.8223  a.u.
     unit-cell volume          =    2655.9321 (a.u.)^3
     number of atoms/cell      =            4
     number of atomic types    =            1
     number of electrons       =        12.00
     number of Kohn-Sham states=           10
     kinetic-energy cutoff     =      20.0000  Ry
     charge density cutoff     =      80.0000  Ry
     convergence threshold     =      1.0E-06
     mixing beta               =       0.3000
     number of iterations used =            8  plain     mixing
     Exchange-correlation      =  SLA  PW   PBE  PBE ( 1  4  3  4 0 0)

     Effective Screening Medium Method
     =================================
     Boundary Conditions: Metal-Slab-Metal
     field strength                   =     0.00 Ry/a.u.
     grid points for fit at edges     =        4 


     celldm(1)=  10.822273  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) = (   1.000000   0.000000   0.000000 )  
               a(2) = (   0.000000   1.000000   0.000000 )  
               a(3) = (   0.000000   0.000000   2.095374 )  

     reciprocal axes: (cart. coord. in units 2 pi/alat)
               b(1) = (  1.000000  0.000000  0.000000 )  
               b(2) = (  0.000000  1.000000  0.000000 )  
               b(3) = (  0.000000  0.000000  0.477242 )  


     PseudoPot. # 1 for Al read from file:
     /Users/otani/ESPRESSO/qe-6.1_stress/pseudo/Al.pbe-n-van.UPF
     MD5 check sum: b11ded24487aef5bc42d5c7a2e22a7b6
     Pseudo is Ultrasoft + core correction, Zval =  3.0
     Generated by new atomic code, or converted to UPF format
     Using radial grid of  893 points,  2 beta functions with: 
                l(1) =   0
                l(2) =   1
     Q(r) pseudized with  8 coefficients,  rinner =    0.900   0.900   0.900


     atomic species   valence    mass     pseudopotential
        Al             3.00    26.98154     Al( 1.00)

     No symmetry found



   Cartesian axes

     site n.     atom                  positions (alat units)
         1           Al  tau(   1) = (   0.0000000   0.0000000   0.0000000  )
         2           Al  tau(   2) = (   0.5000000   0.0000000   0.0000000  )
         3           Al  tau(   3) = (   0.0000000   0.5000000   0.0000000  )
         4           Al  tau(   4) = (   0.5000000   0.5000000   0.0000000  )

     number of k points=    18  Methfessel-Paxton smearing, width (Ry)=  0.0300
                       cart. coord. in units 2pi/alat
        k(    1) = (   0.0833333   0.0833333   0.0000000), wk =   0.1111111
        k(    2) = (   0.0833333   0.2500000   0.0000000), wk =   0.1111111
        k(    3) = (   0.0833333   0.4166667   0.0000000), wk =   0.1111111
        k(    4) = (   0.0833333  -0.4166667   0.0000000), wk =   0.1111111
        k(    5) = (   0.0833333  -0.2500000   0.0000000), wk =   0.1111111
        k(    6) = (   0.0833333  -0.0833333   0.0000000), wk =   0.1111111
        k(    7) = (   0.2500000   0.0833333   0.0000000), wk =   0.1111111
        k(    8) = (   0.2500000   0.2500000   0.0000000), wk =   0.1111111
        k(    9) = (   0.2500000   0.4166667   0.0000000), wk =   0.1111111
        k(   10) = (   0.2500000  -0.4166667   0.0000000), wk =   0.1111111
        k(   11) = (   0.2500000  -0.2500000   0.0000000), wk =   0.1111111
        k(   12) = (   0.2500000  -0.0833333   0.0000000), wk =   0.1111111
        k(   13) = (   0.4166667   0.0833333   0.0000000), wk =   0.1111111
        k(   14) = (   0.4166667   0.2500000   0.0000000), wk =   0.1111111
        k(   15) = (   0.4166667   0.4166667   0.0000000), wk =   0.1111111
        k(   16) = (   0.4166667  -0.4166667   0.0000000), wk =   0.1111111
        k(   17) = (   0.4166667  -0.2500000   0.0000000), wk =   0.1111111
        k(   18) = (   0.4166667  -0.0833333   0.0000000), wk =   0.1111111

     Dense  grid:    32157 G-vectors     FFT dimensions: (  32,  32,  72)

     Estimated max dynamical RAM per process >       8.92MB

     Estimated total allocated dynamical RAM >      35.66MB

     Check: negative/imaginary core charge=   -0.000012    0.000000

     Initial potential from superposition of free atoms
     Check: negative starting charge=   -0.000169

     starting charge   11.99014, renormalised to   12.00000

     negative rho (up, down):  1.687E-04 0.000E+00
     Starting wfc are   16 randomized atomic wfcs

     total cpu time spent up to now is        0.5 secs

     Self-consistent Calculation

     iteration #  1     ecut=    20.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations =  2.6

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

     Davidson diagonalization with overlap
     ethr =  3.71E-04,  avg # of iterations =  4.1

     negative rho (up, down):  9.429E-05 0.000E+00

     total cpu time spent up to now is        2.0 secs

     total energy              =     -49.52106808 Ry
     Harris-Foulkes estimate   =     -49.54063901 Ry
     estimated scf accuracy    <       0.07888038 Ry

     iteration #  2     ecut=    20.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  6.57E-04,  avg # of iterations =  1.0

     negative rho (up, down):  9.046E-06 0.000E+00

     total cpu time spent up to now is        2.5 secs

     total energy              =     -49.51188975 Ry
     Harris-Foulkes estimate   =     -49.52319246 Ry
     estimated scf accuracy    <       0.02688910 Ry

     iteration #  3     ecut=    20.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  2.24E-04,  avg # of iterations =  1.6

     negative rho (up, down):  9.569E-07 0.000E+00

     total cpu time spent up to now is        3.1 secs

     total energy              =     -49.51558994 Ry
     Harris-Foulkes estimate   =     -49.51583448 Ry
     estimated scf accuracy    <       0.00076421 Ry

     iteration #  4     ecut=    20.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  6.37E-06,  avg # of iterations =  6.1

     negative rho (up, down):  3.740E-08 0.000E+00

     total cpu time spent up to now is        4.2 secs

     total energy              =     -49.51671557 Ry
     Harris-Foulkes estimate   =     -49.51680677 Ry
     estimated scf accuracy    <       0.00019933 Ry

     iteration #  5     ecut=    20.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.66E-06,  avg # of iterations =  3.6

     total cpu time spent up to now is        5.0 secs

     total energy              =     -49.51670888 Ry
     Harris-Foulkes estimate   =     -49.51682244 Ry
     estimated scf accuracy    <       0.00020739 Ry

     iteration #  6     ecut=    20.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.66E-06,  avg # of iterations =  1.9

     total cpu time spent up to now is        5.6 secs

     total energy              =     -49.51675529 Ry
     Harris-Foulkes estimate   =     -49.51676592 Ry
     estimated scf accuracy    <       0.00003122 Ry

     iteration #  7     ecut=    20.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  2.60E-07,  avg # of iterations =  2.0

     total cpu time spent up to now is        6.2 secs

     total energy              =     -49.51675564 Ry
     Harris-Foulkes estimate   =     -49.51676037 Ry
     estimated scf accuracy    <       0.00001037 Ry

     iteration #  8     ecut=    20.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  8.64E-08,  avg # of iterations =  1.6

     total cpu time spent up to now is        6.7 secs

     total energy              =     -49.51675616 Ry
     Harris-Foulkes estimate   =     -49.51675678 Ry
     estimated scf accuracy    <       0.00000127 Ry

     iteration #  9     ecut=    20.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.06E-08,  avg # of iterations =  3.6

     total cpu time spent up to now is        7.4 secs

     End of self-consistent calculation

          k = 0.0833 0.0833 0.0000 (  3999 PWs)   bands (ev):

   -11.0540  -7.4785  -7.4785  -5.7700  -5.7700  -5.0149  -3.9927  -3.1197
    -1.8266  -1.7794

          k = 0.0833 0.2500 0.0000 (  4011 PWs)   bands (ev):

   -10.8058  -8.6111  -7.2343  -5.5422  -5.0917  -4.7773  -4.1985  -3.6383
    -2.7098  -1.5485

          k = 0.0833 0.4167 0.0000 (  4016 PWs)   bands (ev):

   -10.3116  -9.5762  -6.7486  -6.0289  -5.0908  -4.4348  -4.3048  -3.6058
    -2.3636  -1.0902

          k = 0.0833-0.4167 0.0000 (  4016 PWs)   bands (ev):

   -10.3116  -9.5762  -6.7486  -6.0289  -5.0908  -4.4348  -4.3048  -3.6058
    -2.3636  -1.0902

          k = 0.0833-0.2500 0.0000 (  4011 PWs)   bands (ev):

   -10.8058  -8.6111  -7.2343  -5.5422  -5.0917  -4.7773  -4.1985  -3.6383
    -2.7098  -1.5485

          k = 0.0833-0.0833 0.0000 (  3999 PWs)   bands (ev):

   -11.0540  -7.4785  -7.4785  -5.7700  -5.7700  -5.0149  -3.9927  -3.1197
    -1.8265  -1.7794

          k = 0.2500 0.0833 0.0000 (  4011 PWs)   bands (ev):

   -10.8058  -8.6111  -7.2343  -5.5422  -5.0917  -4.7773  -4.1985  -3.6383
    -2.7098  -1.5485

          k = 0.2500 0.2500 0.0000 (  4007 PWs)   bands (ev):

   -10.5581  -8.3667  -8.3667  -6.2121  -4.5399  -3.9765  -3.9764  -2.6630
    -2.4758  -2.4758

          k = 0.2500 0.4167 0.0000 (  4019 PWs)   bands (ev):

   -10.0645  -9.3302  -7.8803  -7.1582  -4.0681  -3.5464  -3.3702  -2.9638
    -2.1640  -2.0100

          k = 0.2500-0.4167 0.0000 (  4019 PWs)   bands (ev):

   -10.0645  -9.3302  -7.8803  -7.1582  -4.0681  -3.5464  -3.3702  -2.9638
    -2.1639  -2.0100

          k = 0.2500-0.2500 0.0000 (  4007 PWs)   bands (ev):

   -10.5581  -8.3667  -8.3667  -6.2121  -4.5399  -3.9764  -3.9764  -2.6630
    -2.4758  -2.4758

          k = 0.2500-0.0833 0.0000 (  4011 PWs)   bands (ev):

   -10.8058  -8.6111  -7.2343  -5.5422  -5.0917  -4.7773  -4.1985  -3.6383
    -2.7098  -1.5485

          k = 0.4167 0.0833 0.0000 (  4016 PWs)   bands (ev):

   -10.3116  -9.5762  -6.7486  -6.0289  -5.0908  -4.4348  -4.3048  -3.6058
    -2.3636  -1.0902

          k = 0.4167 0.2500 0.0000 (  4019 PWs)   bands (ev):

   -10.0645  -9.3302  -7.8803  -7.1582  -4.0681  -3.5464  -3.3702  -2.9638
    -2.1639  -2.0100

          k = 0.4167 0.4167 0.0000 (  4005 PWs)   bands (ev):

    -9.5724  -8.8407  -8.8407  -8.1127  -3.5971  -2.9011  -2.9011  -2.2076
    -1.8159  -1.7518

          k = 0.4167-0.4167 0.0000 (  4005 PWs)   bands (ev):

    -9.5724  -8.8407  -8.8407  -8.1127  -3.5971  -2.9011  -2.9011  -2.2073
    -1.8159  -1.7518

          k = 0.4167-0.2500 0.0000 (  4019 PWs)   bands (ev):

   -10.0645  -9.3302  -7.8803  -7.1582  -4.0681  -3.5464  -3.3702  -2.9638
    -2.1640  -2.0100

          k = 0.4167-0.0833 0.0000 (  4016 PWs)   bands (ev):

   -10.3116  -9.5762  -6.7486  -6.0289  -5.0908  -4.4348  -4.3048  -3.6058
    -2.3636  -1.0902

     the Fermi energy is    -3.9534 ev

!    total energy              =     -49.51675650 Ry
     Harris-Foulkes estimate   =     -49.51675654 Ry
     estimated scf accuracy    <       0.00000008 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =    -144.73196842 Ry
     hartree contribution      =      73.05552575 Ry
     xc contribution           =     -39.22058213 Ry
     ewald contribution        =      61.38049343 Ry
     smearing contrib. (-TS)   =      -0.00022512 Ry

     convergence has been achieved in   9 iterations

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

     atom    1 type  1   force =     0.00000001   -0.00000103    0.00001175
     atom    2 type  1   force =    -0.00000033    0.00000031    0.00001255
     atom    3 type  1   force =     0.00000013    0.00000078    0.00001163
     atom    4 type  1   force =     0.00000020   -0.00000006    0.00001124

     Total force =     0.000024     Total SCF correction =     0.000030
     SCF correction compared to forces is large: reduce conv_thr to get better values

     Writing output data file Al001_bc2_efield.save

     init_run     :      0.41s CPU      0.46s WALL (       1 calls)
     electrons    :      5.88s CPU      6.90s WALL (       1 calls)
     forces       :      0.16s CPU      0.25s WALL (       1 calls)

     Called by init_run:
     wfcinit      :      0.28s CPU      0.31s WALL (       1 calls)
     potinit      :      0.04s CPU      0.05s WALL (       1 calls)

     Called by electrons:
     c_bands      :      4.91s CPU      5.63s WALL (      10 calls)
     sum_band     :      0.76s CPU      0.99s WALL (      10 calls)
     v_of_rho     :      0.15s CPU      0.21s WALL (      10 calls)
     newd         :      0.04s CPU      0.04s WALL (      10 calls)
     mix_rho      :      0.02s CPU      0.03s WALL (      10 calls)

     Called by c_bands:
     init_us_2    :      0.08s CPU      0.12s WALL (     396 calls)
     cegterg      :      4.80s CPU      5.50s WALL (     180 calls)

     Called by sum_band:
     sum_band:bec :      0.00s CPU      0.01s WALL (     180 calls)
     addusdens    :      0.04s CPU      0.05s WALL (      10 calls)

     Called by *egterg:
     h_psi        :      3.93s CPU      4.81s WALL (     703 calls)
     s_psi        :      0.13s CPU      0.07s WALL (     703 calls)
     g_psi        :      0.02s CPU      0.03s WALL (     505 calls)
     cdiaghg      :      0.15s CPU      0.16s WALL (     667 calls)

     Called by h_psi:
     h_psi:pot    :      3.90s CPU      4.77s WALL (     703 calls)
     h_psi:calbec :      0.14s CPU      0.15s WALL (     703 calls)
     vloc_psi     :      3.63s CPU      4.53s WALL (     703 calls)
     add_vuspsi   :      0.13s CPU      0.10s WALL (     703 calls)

     General routines
     calbec       :      0.22s CPU      0.22s WALL (     955 calls)
     fft          :      0.09s CPU      0.10s WALL (     145 calls)
     fftw         :      3.86s CPU      4.77s WALL (   12522 calls)
     davcio       :      0.00s CPU      0.00s WALL (      18 calls)

     Parallel routines
     fft_scatter  :      1.32s CPU      1.37s WALL (   12667 calls)

     PWSCF        :     6.49s CPU         7.67s WALL


   This run was terminated on:  23: 6:49  21Aug2017            

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