
     Program PWSCF v.6.5 starts on 19May2020 at  1:47:53 

     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);
         "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
          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       4 processor cores
     Number of MPI processes:                 4
     Threads/MPI process:                     1

     MPI processes distributed on     1 nodes
     R & G space division:  proc/nbgrp/npool/nimage =       4
     Fft bands division:     nmany     =       1
     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
     Message from routine setup:
     using ibrav=0 with symmetry is DISCOURAGED, use correct ibrav instead

     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   0)

     Effective Screening Medium Method
     =================================
     Ordinary Periodic Boundary Conditions
     total charge in unit cell        =   0.0000
     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/Program/q-e/pseudo/Al.pbe-n-van.UPF
     MD5 check sum: cbc97ad259b400557db688b98a6ada97
     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)

     16 Sym. Ops., with inversion, 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=     6  Methfessel-Paxton smearing, width (Ry)=  0.0300
                       cart. coord. in units 2pi/alat
        k(    1) = (   0.0833333   0.0833333   0.0000000), wk =   0.2222222
        k(    2) = (   0.0833333   0.2500000   0.0000000), wk =   0.4444444
        k(    3) = (   0.0833333   0.4166667   0.0000000), wk =   0.4444444
        k(    4) = (   0.2500000   0.2500000   0.0000000), wk =   0.2222222
        k(    5) = (   0.2500000   0.4166667   0.0000000), wk =   0.4444444
        k(    6) = (   0.4166667   0.4166667   0.0000000), wk =   0.2222222

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

     Estimated max dynamical RAM per process >       9.36 MB

     Estimated total dynamical RAM >      37.46 MB

     Check: negative core charge=   -0.000012

     Initial potential from superposition of free atoms

     starting charge   11.99014, renormalised to   12.00000

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

     total cpu time spent up to now is        0.3 secs

     Self-consistent Calculation

     iteration #  1     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations =  2.3

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

     Davidson diagonalization with overlap
     ethr =  6.49E-04,  avg # of iterations =  1.8

     negative rho (up, down):  1.048E-04 0.000E+00

     total cpu time spent up to now is        0.5 secs

     total energy              =     -49.52138666 Ry
     estimated scf accuracy    <       0.07954907 Ry

     iteration #  2     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  6.63E-04,  avg # of iterations =  1.0

     negative rho (up, down):  2.168E-05 0.000E+00

     total cpu time spent up to now is        0.6 secs

     total energy              =     -49.51380483 Ry
     estimated scf accuracy    <       0.02457584 Ry

     iteration #  3     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  2.05E-04,  avg # of iterations =  1.0

     negative rho (up, down):  1.108E-06 0.000E+00

     total cpu time spent up to now is        0.7 secs

     total energy              =     -49.51652186 Ry
     estimated scf accuracy    <       0.00100942 Ry

     iteration #  4     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  8.41E-06,  avg # of iterations =  2.5

     negative rho (up, down):  1.912E-07 0.000E+00

     total cpu time spent up to now is        0.9 secs

     total energy              =     -49.51667440 Ry
     estimated scf accuracy    <       0.00025719 Ry

     iteration #  5     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  2.14E-06,  avg # of iterations =  2.5

     total cpu time spent up to now is        1.0 secs

     total energy              =     -49.51671906 Ry
     estimated scf accuracy    <       0.00000152 Ry

     iteration #  6     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  1.27E-08,  avg # of iterations =  3.0

     total cpu time spent up to now is        1.2 secs

     End of self-consistent calculation

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

    -9.1472  -5.5716  -5.5716  -3.8633  -3.8633  -3.1067  -2.0859  -1.2131
     0.0806   0.1287

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

    -8.8991  -6.7043  -5.3274  -3.6356  -3.1848  -2.8690  -2.2918  -1.7317
    -0.8016   0.3596

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

    -8.4048  -7.6694  -4.8418  -4.1220  -3.1841  -2.5282  -2.3965  -1.6976
    -0.4569   0.8178

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

    -8.6513  -6.4599  -6.4599  -4.3053  -2.6316  -2.0697  -2.0697  -0.7564
    -0.5676  -0.5676

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

    -8.1577  -7.4234  -5.9735  -5.2513  -2.1599  -1.6397  -1.4620  -1.0572
    -0.2573  -0.1019

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

    -7.6657  -6.9339  -6.9339  -6.2058  -1.6889  -0.9929  -0.9929  -0.2994
     0.0907   0.1547

     the Fermi energy is    -2.0461 ev

!    total energy              =     -49.51672006 Ry
     estimated scf accuracy    <       0.00000085 Ry
     smearing contrib. (-TS)   =      -0.00022728 Ry
     internal energy E=F+TS    =     -49.51649279 Ry

     The total energy is F=E-TS. E is the sum of the following terms:
     one-electron contribution =     -30.15475370 Ry
     hartree contribution      =      16.61090483 Ry
     xc contribution           =     -39.22111878 Ry
     ewald contribution        =       3.24847486 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  1   force =     0.00000000    0.00000000    0.00000000
     atom    3 type  1   force =     0.00000000    0.00000000    0.00000000
     atom    4 type  1   force =     0.00000000    0.00000000    0.00000000

     Total force =     0.000000     Total SCF correction =     0.000000

     Writing output data file /Users/otani/Program/q-e/tempdir/Al001_pbc.save/

     init_run     :      0.17s CPU      0.18s WALL (       1 calls)
     electrons    :      0.85s CPU      0.89s WALL (       1 calls)
     forces       :      0.06s CPU      0.06s WALL (       1 calls)

     Called by init_run:
     wfcinit      :      0.06s CPU      0.06s WALL (       1 calls)
     potinit      :      0.02s CPU      0.03s WALL (       1 calls)
     hinit0       :      0.04s CPU      0.04s WALL (       1 calls)

     Called by electrons:
     c_bands      :      0.61s CPU      0.62s WALL (       7 calls)
     sum_band     :      0.15s CPU      0.16s WALL (       7 calls)
     v_of_rho     :      0.07s CPU      0.07s WALL (       7 calls)
     newd         :      0.02s CPU      0.03s WALL (       7 calls)
     mix_rho      :      0.01s CPU      0.01s WALL (       7 calls)

     Called by c_bands:
     init_us_2    :      0.01s CPU      0.01s WALL (      96 calls)
     cegterg      :      0.59s CPU      0.61s WALL (      42 calls)

     Called by *egterg:
     cdiaghg      :      0.02s CPU      0.02s WALL (     121 calls)
     h_psi        :      0.56s CPU      0.58s WALL (     133 calls)
     s_psi        :      0.01s CPU      0.01s WALL (     133 calls)
     g_psi        :      0.00s CPU      0.00s WALL (      85 calls)

     Called by h_psi:
     h_psi:calbec :      0.01s CPU      0.01s WALL (     133 calls)
     vloc_psi     :      0.54s CPU      0.55s WALL (     133 calls)
     add_vuspsi   :      0.01s CPU      0.01s WALL (     133 calls)

     General routines
     calbec       :      0.02s CPU      0.02s WALL (     199 calls)
     fft          :      0.04s CPU      0.04s WALL (      89 calls)
     ffts         :      0.00s CPU      0.00s WALL (       7 calls)
     fftw         :      0.59s CPU      0.60s WALL (    2618 calls)

     Parallel routines
     fft_scatt_xy :      0.07s CPU      0.07s WALL (    2714 calls)
     fft_scatt_yz :      0.16s CPU      0.16s WALL (    2714 calls)

     PWSCF        :      1.18s CPU      1.24s WALL


   This run was terminated on:   1:47:54  19May2020            

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