
     Program PWSCF v.6.5 starts on 28May2020 at 18: 8:24 

     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
     Message from routine iosys:
     mixing_mode=plain is ignored, 'TF' is adopted
     Message from routine iosys:
     accurate eigenvalues are required for all states: diago_full_acc=.TRUE.

     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               =       0.1000
     number of iterations used =            8  TF        mixing
     Exchange-correlation= SLA PW PBE PBE
                           (   1   4   3   4   0   0   0)

     Effective Screening Medium Method
     =================================
     Boundary Conditions: Metal-Slab-Metal
     total charge in unit cell        =   0.0000
     grid points for fit at edges     =        4 


     >>>>> Grand-Canonical SCF is activated <<<<<
     Initial Total Charge  =     0.000000 e
     Target Fermi Energy   =    -4.251000 eV
     Thr. of Fermi Energy  =     0.010000 eV
     Wave-shift of Kerker  =     0.400000 bohr^-1
     Wave-shift of Hartree =     1.500000 bohr^-1
     Mixing Rate of Fermi  =     0.050000

     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/git-worktrees/esm_new/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        0.4 secs

     Self-consistent Calculation

     iteration #  1     ecut=    20.00 Ry     beta= 0.10
     Davidson diagonalization with overlap
     ethr =  1.00E-05,  avg # of iterations = 13.0

     negative rho (up, down):  8.436E-05 0.000E+00

     total cpu time spent up to now is        1.0 secs

     total energy              =     -49.54739151 Ry
     estimated scf accuracy    <       0.02466797 Ry

     total charge of GC-SCF    =      -0.00343047 e
     the Fermi energy          =      -5.13579738 eV
                        (error :       0.88479738 eV)

     iteration #  2     ecut=    20.00 Ry     beta= 0.10
     Davidson diagonalization with overlap
     ethr =  1.00E-05,  avg # of iterations =  1.0

     total cpu time spent up to now is        1.2 secs

     total energy              =     -49.50511733 Ry
     estimated scf accuracy    <       0.02054823 Ry

     total charge of GC-SCF    =      -0.03791337 e
     the Fermi energy          =      -5.04369739 eV
                        (error :       0.79269739 eV)

     iteration #  3     ecut=    20.00 Ry     beta= 0.10
     Davidson diagonalization with overlap
     ethr =  1.00E-05,  avg # of iterations =  6.2

     total cpu time spent up to now is        1.6 secs

     total energy              =     -49.51650164 Ry
     estimated scf accuracy    <       0.00053219 Ry

     total charge of GC-SCF    =      -0.03468182 e
     the Fermi energy          =      -4.07309727 eV
                        (error :       0.17790273 eV)

     iteration #  4     ecut=    20.00 Ry     beta= 0.10
     Davidson diagonalization with overlap
     ethr =  4.42E-06,  avg # of iterations =  1.0

     total cpu time spent up to now is        1.7 secs

     total energy              =     -49.51674385 Ry
     estimated scf accuracy    <       0.00029742 Ry

     total charge of GC-SCF    =      -0.03059004 e
     the Fermi energy          =      -4.15354277 eV
                        (error :       0.09745723 eV)

     iteration #  5     ecut=    20.00 Ry     beta= 0.10
     Davidson diagonalization with overlap
     ethr =  2.47E-06,  avg # of iterations =  3.0

     total cpu time spent up to now is        1.9 secs

     total energy              =     -49.51693796 Ry
     estimated scf accuracy    <       0.00001250 Ry

     total charge of GC-SCF    =      -0.02924801 e
     the Fermi energy          =      -4.10630316 eV
                        (error :       0.14469684 eV)

     iteration #  6     ecut=    20.00 Ry     beta= 0.10
     Davidson diagonalization with overlap
     ethr =  1.04E-07,  avg # of iterations = 10.3

     total cpu time spent up to now is        2.3 secs

     total energy              =     -49.51699870 Ry
     estimated scf accuracy    <       0.00001235 Ry

     total charge of GC-SCF    =      -0.02413834 e
     the Fermi energy          =      -4.13013771 eV
                        (error :       0.12086229 eV)

     iteration #  7     ecut=    20.00 Ry     beta= 0.10
     Davidson diagonalization with overlap
     ethr =  1.03E-07,  avg # of iterations =  3.0

     total cpu time spent up to now is        2.5 secs

     total energy              =     -49.51701727 Ry
     estimated scf accuracy    <       0.00002499 Ry

     total charge of GC-SCF    =      -0.01999650 e
     the Fermi energy          =      -4.15841674 eV
                        (error :       0.09258326 eV)

     iteration #  8     ecut=    20.00 Ry     beta= 0.10
     Davidson diagonalization with overlap
     ethr =  1.03E-07,  avg # of iterations =  3.0

     total cpu time spent up to now is        2.8 secs

     total energy              =     -49.51704618 Ry
     estimated scf accuracy    <       0.00000273 Ry

     total charge of GC-SCF    =      -0.01284534 e
     the Fermi energy          =      -4.13051580 eV
                        (error :       0.12048420 eV)

     iteration #  9     ecut=    20.00 Ry     beta= 0.10
     Davidson diagonalization with overlap
     ethr =  2.27E-08,  avg # of iterations =  5.0

     total cpu time spent up to now is        3.1 secs

     total energy              =     -49.51696877 Ry
     estimated scf accuracy    <       0.00000112 Ry

     total charge of GC-SCF    =      -0.00805061 e
     the Fermi energy          =      -4.17626910 eV
                        (error :       0.07473090 eV)

     iteration # 10     ecut=    20.00 Ry     beta= 0.10
     Davidson diagonalization with overlap
     ethr =  9.34E-09,  avg # of iterations =  5.8

     total cpu time spent up to now is        3.5 secs

     total energy              =     -49.51690726 Ry
     estimated scf accuracy    <       0.00000458 Ry

     total charge of GC-SCF    =      -0.00589748 e
     the Fermi energy          =      -4.22074266 eV
                        (error :       0.03025734 eV)

     iteration # 11     ecut=    20.00 Ry     beta= 0.10
     Davidson diagonalization with overlap
     ethr =  9.34E-09,  avg # of iterations =  1.0

     total cpu time spent up to now is        3.6 secs

     total energy              =     -49.51679896 Ry
     estimated scf accuracy    <       0.00000330 Ry

     total charge of GC-SCF    =      -0.00173893 e
     the Fermi energy          =      -4.22980634 eV
                        (error :       0.02119366 eV)

     iteration # 12     ecut=    20.00 Ry     beta= 0.10
     Davidson diagonalization with overlap
     ethr =  9.34E-09,  avg # of iterations =  3.0

     total cpu time spent up to now is        3.9 secs

     total energy              =     -49.51678138 Ry
     estimated scf accuracy    <       0.00000009 Ry

     total charge of GC-SCF    =      -0.00099032 e
     the Fermi energy          =      -4.23995050 eV
                        (error :       0.01104950 eV)

     iteration # 13     ecut=    20.00 Ry     beta= 0.10
     Davidson diagonalization with overlap
     ethr =  7.77E-10,  avg # of iterations = 10.5

     total cpu time spent up to now is        4.2 secs

     End of self-consistent calculation

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

   -11.3473  -7.7717  -7.7717  -6.0635  -6.0635  -5.3068  -4.2860  -3.4132
    -2.1195  -2.0713

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

   -11.0992  -8.9044  -7.5275  -5.8357  -5.3849  -5.0692  -4.4919  -3.9318
    -3.0017  -1.8405

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

   -10.6049  -9.8695  -7.0419  -6.3221  -5.3843  -4.7283  -4.5967  -3.8978
    -2.6570  -1.3823

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

   -10.8514  -8.6600  -8.6600  -6.5054  -4.8318  -4.2699  -4.2699  -2.9566
    -2.7677  -2.7677

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

   -10.3578  -9.6235  -8.1736  -7.4515  -4.3600  -3.8398  -3.6621  -3.2574
    -2.4574  -2.3020

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

    -9.8658  -9.1340  -9.1340  -8.4060  -3.8890  -3.1931  -3.1931  -2.4997
    -2.1094  -2.1094

     the Fermi energy is    -4.2462 ev

!    total energy              =     -49.51672291 Ry
     estimated scf accuracy    <       0.00000030 Ry

!    total charge of GC-SCF    =      -0.00009569 e
     smearing contrib. (-TS)   =      -0.00022715 Ry
     internal energy E=F+TS    =     -49.51649576 Ry

     The total energy is F=E-TS. E is the sum of the following terms:
     one-electron contribution =    -144.99788860 Ry
     hartree contribution      =      73.06055734 Ry
     xc contribution           =     -39.22112584 Ry
     ewald contribution        =      61.64193145 Ry
     pot.stat. contrib. (-muN) =       0.00002990 Ry

     convergence has been achieved in  13 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/git-worktrees/esm_new/tempdir/Al001_bc2_GCSCF_v00.save/

     init_run     :      0.23s CPU      0.24s WALL (       1 calls)
     electrons    :      3.75s CPU      3.86s WALL (       1 calls)
     forces       :      0.09s CPU      0.09s WALL (       1 calls)

     Called by init_run:
     wfcinit      :      0.09s CPU      0.09s WALL (       1 calls)
     potinit      :      0.03s CPU      0.03s WALL (       1 calls)
     hinit0       :      0.06s CPU      0.06s WALL (       1 calls)

     Called by electrons:
     c_bands      :      3.06s CPU      3.12s WALL (      13 calls)
     sum_band     :      0.42s CPU      0.43s WALL (      13 calls)
     v_of_rho     :      0.19s CPU      0.21s WALL (      14 calls)
     newd         :      0.06s CPU      0.07s WALL (      14 calls)
     mix_rho      :      0.03s CPU      0.05s WALL (      13 calls)

     Called by c_bands:
     init_us_2    :      0.03s CPU      0.03s WALL (     168 calls)
     cegterg      :      3.02s CPU      3.07s WALL (      80 calls)

     Called by *egterg:
     cdiaghg      :      0.10s CPU      0.11s WALL (     475 calls)
     h_psi        :      2.61s CPU      2.66s WALL (     481 calls)
     s_psi        :      0.03s CPU      0.03s WALL (     481 calls)
     g_psi        :      0.02s CPU      0.02s WALL (     395 calls)

     Called by h_psi:
     h_psi:calbec :      0.06s CPU      0.06s WALL (     481 calls)
     vloc_psi     :      2.51s CPU      2.55s WALL (     481 calls)
     add_vuspsi   :      0.04s CPU      0.04s WALL (     481 calls)

     General routines
     calbec       :      0.08s CPU      0.08s WALL (     583 calls)
     fft          :      0.11s CPU      0.11s WALL (     165 calls)
     ffts         :      0.01s CPU      0.01s WALL (      13 calls)
     fftw         :      2.59s CPU      2.63s WALL (    7594 calls)

     Parallel routines
     fft_scatt_xy :      0.23s CPU      0.23s WALL (    7772 calls)
     fft_scatt_yz :      0.92s CPU      0.93s WALL (    7772 calls)

     PWSCF        :      4.20s CPU      4.37s WALL


   This run was terminated on:  18: 8:28  28May2020            

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