
     Program PWSCF v.6.1 (svn rev. 13369) starts on 21Aug2017 at 23: 7:10 

     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       =        11.98
     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   11.98000

     negative rho (up, down):  1.684E-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 =  2.9

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

     Davidson diagonalization with overlap
     ethr =  2.09E-04,  avg # of iterations =  7.4

     negative rho (up, down):  9.493E-05 0.000E+00

     total cpu time spent up to now is        2.6 secs

     total energy              =     -49.51521965 Ry
     Harris-Foulkes estimate   =     -49.53335094 Ry
     estimated scf accuracy    <       0.07314364 Ry

     iteration #  2     ecut=    20.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  6.11E-04,  avg # of iterations =  1.0

     negative rho (up, down):  4.182E-06 0.000E+00

     total cpu time spent up to now is        3.1 secs

     total energy              =     -49.50494190 Ry
     Harris-Foulkes estimate   =     -49.51697994 Ry
     estimated scf accuracy    <       0.02751647 Ry

     iteration #  3     ecut=    20.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  2.30E-04,  avg # of iterations =  1.0

     negative rho (up, down):  8.087E-07 0.000E+00

     total cpu time spent up to now is        3.7 secs

     total energy              =     -49.50806806 Ry
     Harris-Foulkes estimate   =     -49.50823287 Ry
     estimated scf accuracy    <       0.00056372 Ry

     iteration #  4     ecut=    20.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  4.71E-06,  avg # of iterations = 13.0

     negative rho (up, down):  1.954E-06 0.000E+00

     total cpu time spent up to now is        5.5 secs

     total energy              =     -49.51050912 Ry
     Harris-Foulkes estimate   =     -49.51028117 Ry
     estimated scf accuracy    <       0.00071912 Ry

     iteration #  5     ecut=    20.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  4.71E-06,  avg # of iterations =  5.8

     total cpu time spent up to now is        6.7 secs

     total energy              =     -49.50891927 Ry
     Harris-Foulkes estimate   =     -49.51216541 Ry
     estimated scf accuracy    <       0.00621074 Ry

     iteration #  6     ecut=    20.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  4.71E-06,  avg # of iterations =  4.6

     total cpu time spent up to now is        7.6 secs

     total energy              =     -49.51003782 Ry
     Harris-Foulkes estimate   =     -49.51002539 Ry
     estimated scf accuracy    <       0.00002576 Ry

     iteration #  7     ecut=    20.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  2.15E-07,  avg # of iterations =  9.4

     total cpu time spent up to now is        9.0 secs

     total energy              =     -49.51012306 Ry
     Harris-Foulkes estimate   =     -49.51011712 Ry
     estimated scf accuracy    <       0.00017028 Ry

     iteration #  8     ecut=    20.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  2.15E-07,  avg # of iterations =  1.0

     total cpu time spent up to now is        9.5 secs

     total energy              =     -49.51008755 Ry
     Harris-Foulkes estimate   =     -49.51012580 Ry
     estimated scf accuracy    <       0.00019338 Ry

     iteration #  9     ecut=    20.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  2.15E-07,  avg # of iterations =  4.1

     total cpu time spent up to now is       10.2 secs

     total energy              =     -49.51004988 Ry
     Harris-Foulkes estimate   =     -49.51009695 Ry
     estimated scf accuracy    <       0.00009946 Ry

     iteration # 10     ecut=    20.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  2.15E-07,  avg # of iterations =  4.4

     total cpu time spent up to now is       11.0 secs

     total energy              =     -49.51006744 Ry
     Harris-Foulkes estimate   =     -49.51007047 Ry
     estimated scf accuracy    <       0.00001031 Ry

     iteration # 11     ecut=    20.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  8.60E-08,  avg # of iterations =  1.9

     total cpu time spent up to now is       11.6 secs

     total energy              =     -49.51006575 Ry
     Harris-Foulkes estimate   =     -49.51006860 Ry
     estimated scf accuracy    <       0.00000568 Ry

     iteration # 12     ecut=    20.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  4.74E-08,  avg # of iterations =  4.2

     total cpu time spent up to now is       12.2 secs

     End of self-consistent calculation

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

   -11.8146  -8.2391  -8.2391  -6.5309  -6.5309  -5.7603  -4.7537  -3.8813
    -2.5863  -2.5274

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

   -11.5664  -9.3717  -7.9949  -6.3032  -5.8525  -5.5227  -4.9594  -4.3996
    -3.4564  -2.2966

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

   -11.0722 -10.3368  -7.5093  -6.7896  -5.8517  -5.1959  -5.0504  -4.3518
    -3.1245  -1.8386

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

   -11.0722 -10.3368  -7.5093  -6.7896  -5.8517  -5.1959  -5.0504  -4.3518
    -3.1246  -1.8386

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

   -11.5664  -9.3717  -7.9949  -6.3032  -5.8525  -5.5227  -4.9594  -4.3996
    -3.4564  -2.2966

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

   -11.8146  -8.2391  -8.2391  -6.5309  -6.5309  -5.7603  -4.7537  -3.8813
    -2.5861  -2.5274

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

   -11.5664  -9.3717  -7.9949  -6.3032  -5.8525  -5.5227  -4.9594  -4.3996
    -3.4564  -2.2966

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

   -11.3187  -9.1274  -9.1273  -6.9728  -5.2854  -4.7374  -4.7374  -3.4246
    -3.2225  -3.2225

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

   -10.8251 -10.0908  -8.6410  -7.9188  -4.8138  -4.3073  -4.1162  -3.7249
    -2.9248  -2.7569

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

   -10.8251 -10.0908  -8.6410  -7.9188  -4.8138  -4.3074  -4.1162  -3.7249
    -2.9249  -2.7570

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

   -11.3187  -9.1273  -9.1273  -6.9728  -5.2854  -4.7374  -4.7374  -3.4246
    -3.2225  -3.2225

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

   -11.5664  -9.3717  -7.9949  -6.3032  -5.8525  -5.5227  -4.9594  -4.3996
    -3.4564  -2.2966

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

   -11.0722 -10.3368  -7.5093  -6.7896  -5.8518  -5.1959  -5.0504  -4.3518
    -3.1245  -1.8386

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

   -10.8251 -10.0908  -8.6410  -7.9188  -4.8138  -4.3073  -4.1162  -3.7249
    -2.9248  -2.7569

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

   -10.3331  -9.6013  -9.6013  -8.8733  -4.3430  -3.6474  -3.6473  -2.9540
    -2.5772  -2.5135

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

   -10.3331  -9.6013  -9.6013  -8.8733  -4.3430  -3.6473  -3.6473  -2.9536
    -2.5772  -2.5134

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

   -10.8251 -10.0908  -8.6410  -7.9188  -4.8138  -4.3074  -4.1162  -3.7249
    -2.9250  -2.7569

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

   -11.0722 -10.3368  -7.5093  -6.7896  -5.8518  -5.1959  -5.0504  -4.3518
    -3.1246  -1.8386

     the Fermi energy is    -4.7145 ev

!    total energy              =     -49.51006681 Ry
     Harris-Foulkes estimate   =     -49.51006746 Ry
     estimated scf accuracy    <       0.00000068 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =    -319.77697634 Ry
     hartree contribution      =     160.24886836 Ry
     xc contribution           =     -39.21378687 Ry
     ewald contribution        =     149.23211567 Ry
     smearing contrib. (-TS)   =      -0.00028762 Ry

     convergence has been achieved in  12 iterations

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

     atom    1 type  1   force =    -0.00000027   -0.00000028   -0.00015331
     atom    2 type  1   force =     0.00000027    0.00000110   -0.00015206
     atom    3 type  1   force =    -0.00000126    0.00000028   -0.00015420
     atom    4 type  1   force =     0.00000127   -0.00000111   -0.00015395

     Total force =     0.000307     Total SCF correction =     0.000595
     SCF correction compared to forces is large: reduce conv_thr to get better values

     Writing output data file Al001_bc3_p002.save

     init_run     :      0.41s CPU      0.46s WALL (       1 calls)
     electrons    :     10.13s CPU     11.73s WALL (       1 calls)
     forces       :      0.13s CPU      0.22s WALL (       1 calls)

     Called by init_run:
     wfcinit      :      0.28s CPU      0.32s WALL (       1 calls)
     potinit      :      0.04s CPU      0.05s WALL (       1 calls)

     Called by electrons:
     c_bands      :      8.82s CPU     10.09s WALL (      13 calls)
     sum_band     :      1.04s CPU      1.28s WALL (      13 calls)
     v_of_rho     :      0.19s CPU      0.27s WALL (      13 calls)
     newd         :      0.05s CPU      0.06s WALL (      13 calls)
     mix_rho      :      0.03s CPU      0.04s WALL (      13 calls)

     Called by c_bands:
     init_us_2    :      0.11s CPU      0.17s WALL (     504 calls)
     cegterg      :      8.67s CPU      9.89s 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        :      6.67s CPU      8.22s WALL (    1346 calls)
     s_psi        :      0.22s CPU      0.14s WALL (    1346 calls)
     g_psi        :      0.04s CPU      0.05s WALL (    1094 calls)
     cdiaghg      :      0.34s CPU      0.36s WALL (    1310 calls)

     Called by h_psi:
     h_psi:pot    :      6.62s CPU      8.15s WALL (    1346 calls)
     h_psi:calbec :      0.25s CPU      0.26s WALL (    1346 calls)
     vloc_psi     :      6.14s CPU      7.72s WALL (    1346 calls)
     add_vuspsi   :      0.22s CPU      0.17s WALL (    1346 calls)

     General routines
     calbec       :      0.33s CPU      0.34s WALL (    1652 calls)
     fft          :      0.12s CPU      0.13s WALL (     184 calls)
     fftw         :      6.38s CPU      7.88s WALL (   19824 calls)
     davcio       :      0.00s CPU      0.00s WALL (      18 calls)

     Parallel routines
     fft_scatter  :      2.23s CPU      2.31s WALL (   20008 calls)

     PWSCF        :    10.72s CPU        12.49s WALL


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

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