
     Program PWSCF v.6.1 (svn rev. 13369) starts on 21Aug2017 at 23: 6:57 

     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       =        12.02
     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: Vacuum-Slab-Metal
     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   12.02000

     negative rho (up, down):  1.689E-04 0.000E+00
     Starting wfc are   16 randomized atomic wfcs

     total cpu time spent up to now is        0.6 secs

     Self-consistent Calculation

     iteration #  1     ecut=    20.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations =  2.9

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

     Davidson diagonalization with overlap
     ethr =  1.94E-04,  avg # of iterations =  8.3

     negative rho (up, down):  9.202E-05 0.000E+00

     total cpu time spent up to now is        2.8 secs

     total energy              =     -49.52740759 Ry
     Harris-Foulkes estimate   =     -49.54376045 Ry
     estimated scf accuracy    <       0.06732223 Ry

     iteration #  2     ecut=    20.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  5.60E-04,  avg # of iterations =  1.0

     negative rho (up, down):  3.107E-06 0.000E+00

     total cpu time spent up to now is        3.4 secs

     total energy              =     -49.51792185 Ry
     Harris-Foulkes estimate   =     -49.52898470 Ry
     estimated scf accuracy    <       0.02573785 Ry

     iteration #  3     ecut=    20.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  2.14E-04,  avg # of iterations =  1.0

     negative rho (up, down):  5.726E-07 0.000E+00

     total cpu time spent up to now is        4.0 secs

     total energy              =     -49.52072692 Ry
     Harris-Foulkes estimate   =     -49.52088535 Ry
     estimated scf accuracy    <       0.00054288 Ry

     iteration #  4     ecut=    20.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  4.52E-06,  avg # of iterations = 13.3

     negative rho (up, down):  1.956E-06 0.000E+00

     total cpu time spent up to now is        6.2 secs

     total energy              =     -49.52296316 Ry
     Harris-Foulkes estimate   =     -49.52281177 Ry
     estimated scf accuracy    <       0.00070735 Ry

     iteration #  5     ecut=    20.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  4.52E-06,  avg # of iterations =  6.3

     total cpu time spent up to now is        7.3 secs

     total energy              =     -49.52151214 Ry
     Harris-Foulkes estimate   =     -49.52458677 Ry
     estimated scf accuracy    <       0.00589510 Ry

     iteration #  6     ecut=    20.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  4.52E-06,  avg # of iterations =  5.1

     total cpu time spent up to now is        8.2 secs

     total energy              =     -49.52257925 Ry
     Harris-Foulkes estimate   =     -49.52257104 Ry
     estimated scf accuracy    <       0.00002163 Ry

     iteration #  7     ecut=    20.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.80E-07,  avg # of iterations =  9.3

     total cpu time spent up to now is        9.6 secs

     total energy              =     -49.52265974 Ry
     Harris-Foulkes estimate   =     -49.52264989 Ry
     estimated scf accuracy    <       0.00014245 Ry

     iteration #  8     ecut=    20.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.80E-07,  avg # of iterations =  1.0

     total cpu time spent up to now is       10.2 secs

     total energy              =     -49.52263179 Ry
     Harris-Foulkes estimate   =     -49.52266357 Ry
     estimated scf accuracy    <       0.00018283 Ry

     iteration #  9     ecut=    20.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.80E-07,  avg # of iterations =  4.9

     total cpu time spent up to now is       10.9 secs

     total energy              =     -49.52258072 Ry
     Harris-Foulkes estimate   =     -49.52264132 Ry
     estimated scf accuracy    <       0.00011806 Ry

     iteration # 10     ecut=    20.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.80E-07,  avg # of iterations =  4.6

     total cpu time spent up to now is       11.7 secs

     total energy              =     -49.52260497 Ry
     Harris-Foulkes estimate   =     -49.52260833 Ry
     estimated scf accuracy    <       0.00002112 Ry

     iteration # 11     ecut=    20.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.76E-07,  avg # of iterations =  1.0

     total cpu time spent up to now is       12.3 secs

     total energy              =     -49.52259932 Ry
     Harris-Foulkes estimate   =     -49.52260574 Ry
     estimated scf accuracy    <       0.00001409 Ry

     iteration # 12     ecut=    20.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.17E-07,  avg # of iterations =  3.3

     total cpu time spent up to now is       12.8 secs

     End of self-consistent calculation

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

   -10.9031  -7.3275  -7.3274  -5.6190  -5.6189  -4.8756  -3.8414  -2.9681
    -1.6755  -1.6377

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

   -10.6549  -8.4601  -7.0833  -5.3912  -4.9405  -4.6379  -4.0474  -3.4870
    -2.5693  -1.4067

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

   -10.1607  -9.4252  -6.5976  -5.8778  -4.9397  -4.2837  -4.1652  -3.4660
    -2.2124  -0.9483

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

   -10.1607  -9.4252  -6.5976  -5.8778  -4.9397  -4.2837  -4.1652  -3.4660
    -2.2124  -0.9483

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

   -10.6549  -8.4601  -7.0833  -5.3912  -4.9405  -4.6379  -4.0474  -3.4870
    -2.5693  -1.4067

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

   -10.9031  -7.3275  -7.3274  -5.6190  -5.6189  -4.8756  -3.8414  -2.9681
    -1.6754  -1.6376

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

   -10.6549  -8.4601  -7.0833  -5.3912  -4.9405  -4.6379  -4.0474  -3.4870
    -2.5693  -1.4067

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

   -10.4072  -8.2157  -8.2157  -6.0610  -4.4004  -3.8253  -3.8253  -2.5113
    -2.3352  -2.3351

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

    -9.9135  -9.1792  -7.7293  -7.0071  -3.9285  -3.3951  -3.2301  -2.8123
    -2.0125  -1.8692

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

    -9.9135  -9.1792  -7.7293  -7.0071  -3.9285  -3.3951  -3.2301  -2.8122
    -2.0127  -1.8693

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

   -10.4072  -8.2157  -8.2157  -6.0610  -4.4004  -3.8253  -3.8253  -2.5113
    -2.3352  -2.3352

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

   -10.6549  -8.4601  -7.0833  -5.3912  -4.9405  -4.6379  -4.0474  -3.4870
    -2.5693  -1.4067

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

   -10.1607  -9.4252  -6.5976  -5.8778  -4.9397  -4.2837  -4.1652  -3.4660
    -2.2124  -0.9483

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

    -9.9135  -9.1792  -7.7293  -7.0071  -3.9284  -3.3951  -3.2301  -2.8123
    -2.0125  -1.8692

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

    -9.4215  -8.6897  -8.6897  -7.9617  -3.4573  -2.7609  -2.7609  -2.0670
    -1.6645  -1.6001

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

    -9.4215  -8.6897  -8.6897  -7.9617  -3.4573  -2.7609  -2.7609  -2.0668
    -1.6645  -1.6000

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

    -9.9135  -9.1792  -7.7293  -7.0071  -3.9285  -3.3951  -3.2301  -2.8122
    -2.0127  -1.8693

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

   -10.1607  -9.4252  -6.5976  -5.8778  -4.9397  -4.2837  -4.1652  -3.4660
    -2.2124  -0.9483

     the Fermi energy is    -3.8006 ev

!    total energy              =     -49.52260244 Ry
     Harris-Foulkes estimate   =     -49.52260251 Ry
     estimated scf accuracy    <       0.00000085 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =    -320.56739879 Ry
     hartree contribution      =     161.04094867 Ry
     xc contribution           =     -39.22808790 Ry
     ewald contribution        =     149.23211567 Ry
     smearing contrib. (-TS)   =      -0.00018008 Ry

     convergence has been achieved in  12 iterations

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

     atom    1 type  1   force =     0.00000005   -0.00000009    0.00029853
     atom    2 type  1   force =    -0.00000007    0.00000162    0.00030219
     atom    3 type  1   force =    -0.00000246    0.00000029    0.00030092
     atom    4 type  1   force =     0.00000248   -0.00000182    0.00029977

     Total force =     0.000601     Total SCF correction =     0.001093
     SCF correction compared to forces is large: reduce conv_thr to get better values

     Writing output data file Al001_bc3_m002.save

     init_run     :      0.43s CPU      0.54s WALL (       1 calls)
     electrons    :     10.61s CPU     12.29s WALL (       1 calls)
     forces       :      0.14s CPU      0.22s WALL (       1 calls)

     Called by init_run:
     wfcinit      :      0.29s CPU      0.37s WALL (       1 calls)
     potinit      :      0.05s CPU      0.06s WALL (       1 calls)

     Called by electrons:
     c_bands      :      9.23s CPU     10.54s WALL (      13 calls)
     sum_band     :      1.09s CPU      1.38s WALL (      13 calls)
     v_of_rho     :      0.22s CPU      0.30s WALL (      13 calls)
     newd         :      0.06s CPU      0.07s WALL (      13 calls)
     mix_rho      :      0.03s CPU      0.04s WALL (      13 calls)

     Called by c_bands:
     init_us_2    :      0.11s CPU      0.18s WALL (     504 calls)
     cegterg      :      9.09s CPU     10.35s WALL (     234 calls)

     Called by sum_band:
     sum_band:bec :      0.00s CPU      0.02s WALL (     234 calls)
     addusdens    :      0.06s CPU      0.06s WALL (      13 calls)

     Called by *egterg:
     h_psi        :      7.00s CPU      8.64s WALL (    1368 calls)
     s_psi        :      0.22s CPU      0.14s WALL (    1368 calls)
     g_psi        :      0.04s CPU      0.05s WALL (    1116 calls)
     cdiaghg      :      0.38s CPU      0.40s WALL (    1332 calls)

     Called by h_psi:
     h_psi:pot    :      6.95s CPU      8.57s WALL (    1368 calls)
     h_psi:calbec :      0.27s CPU      0.28s WALL (    1368 calls)
     vloc_psi     :      6.44s CPU      8.11s WALL (    1368 calls)
     add_vuspsi   :      0.23s CPU      0.17s WALL (    1368 calls)

     General routines
     calbec       :      0.36s CPU      0.38s WALL (    1674 calls)
     fft          :      0.13s CPU      0.15s WALL (     184 calls)
     fftw         :      6.70s CPU      8.31s WALL (   20136 calls)
     davcio       :      0.00s CPU      0.00s WALL (      18 calls)

     Parallel routines
     fft_scatter  :      2.43s CPU      2.62s WALL (   20320 calls)

     PWSCF        :    11.23s CPU        13.14s WALL


   This run was terminated on:  23: 7:10  21Aug2017            

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