
     Program PWSCF v.6.5 starts on 28May2020 at 18: 9:32 

     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               =       0.3000
     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: Vacuum-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   =    -3.749000 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)

      8 Sym. Ops. (no 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-05,  avg # of iterations = 20.3

     negative rho (up, down):  1.024E-05 0.000E+00

     total cpu time spent up to now is        1.4 secs

     total energy              =     -49.54314125 Ry
     estimated scf accuracy    <       0.02519384 Ry

     total charge of GC-SCF    =      -0.01568932 e
     the Fermi energy          =      -5.11063760 eV
                        (error :       1.36163760 eV)

     iteration #  2     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  1.00E-05,  avg # of iterations =  4.5

     total cpu time spent up to now is        1.7 secs

     total energy              =     -49.50591003 Ry
     estimated scf accuracy    <       0.01300129 Ry

     total charge of GC-SCF    =      -0.04529693 e
     the Fermi energy          =      -4.51010866 eV
                        (error :       0.76110866 eV)

     iteration #  3     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  1.00E-05,  avg # of iterations =  8.7

     total cpu time spent up to now is        2.1 secs

     total energy              =     -49.51485103 Ry
     estimated scf accuracy    <       0.00036222 Ry

     total charge of GC-SCF    =      -0.03232608 e
     the Fermi energy          =      -3.30423341 eV
                        (error :       0.44476659 eV)

     iteration #  4     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  3.01E-06,  avg # of iterations =  6.7

     total cpu time spent up to now is        2.5 secs

     total energy              =     -49.51496439 Ry
     estimated scf accuracy    <       0.00014299 Ry

     total charge of GC-SCF    =      -0.03503636 e
     the Fermi energy          =      -3.74531048 eV
                        (error :       0.00368952 eV)

     iteration #  5     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  1.19E-06,  avg # of iterations =  4.2

     total cpu time spent up to now is        2.7 secs

     total energy              =     -49.51483465 Ry
     estimated scf accuracy    <       0.00005836 Ry

     total charge of GC-SCF    =      -0.03106660 e
     the Fermi energy          =      -3.60695295 eV
                        (error :       0.14204705 eV)

     iteration #  6     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  4.85E-07,  avg # of iterations =  8.3

     total cpu time spent up to now is        3.1 secs

     total energy              =     -49.51470863 Ry
     estimated scf accuracy    <       0.00000883 Ry

     total charge of GC-SCF    =      -0.02822379 e
     the Fermi energy          =      -3.66608248 eV
                        (error :       0.08291752 eV)

     iteration #  7     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     c_bands:  1 eigenvalues not converged
     ethr =  7.34E-08,  avg # of iterations = 40.0

     total cpu time spent up to now is        3.9 secs

     total energy              =     -49.51500840 Ry
     estimated scf accuracy    <       0.00000466 Ry

     total charge of GC-SCF    =      -0.02650624 e
     the Fermi energy          =      -3.73307151 eV
                        (error :       0.01592849 eV)

     iteration #  8     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     c_bands:  1 eigenvalues not converged
     ethr =  3.88E-08,  avg # of iterations = 34.0

     total cpu time spent up to now is        4.7 secs

     total energy              =     -49.51551510 Ry
     estimated scf accuracy    <       0.00000170 Ry

     total charge of GC-SCF    =      -0.02630573 e
     the Fermi energy          =      -3.73731483 eV
                        (error :       0.01168517 eV)

     iteration #  9     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  1.41E-08,  avg # of iterations = 17.5

     total cpu time spent up to now is        5.2 secs

     total energy              =     -49.51632413 Ry
     estimated scf accuracy    <       0.00000093 Ry

     total charge of GC-SCF    =      -0.02422903 e
     the Fermi energy          =      -3.71024467 eV
                        (error :       0.03875533 eV)

     iteration # 10     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  7.74E-09,  avg # of iterations =  5.8

     total cpu time spent up to now is        5.5 secs

     total energy              =     -49.51645725 Ry
     estimated scf accuracy    <       0.00000022 Ry

     total charge of GC-SCF    =      -0.02372924 e
     the Fermi energy          =      -3.73162820 eV
                        (error :       0.01737180 eV)

     iteration # 11     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  1.82E-09,  avg # of iterations = 19.5

     total cpu time spent up to now is        6.1 secs

     End of self-consistent calculation

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

   -10.8431  -7.2676  -7.2676  -5.5589  -5.5589  -4.8181  -3.7815  -2.9080
    -1.6162  -1.5798

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

   -10.5950  -8.4002  -7.0234  -5.3312  -4.8806  -4.5803  -3.9873  -3.4269
    -2.5116  -1.3488

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

   -10.1007  -9.3653  -6.5377  -5.8179  -4.8797  -4.2236  -4.1076  -3.4083
    -2.1525  -0.8905

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

   -10.3472  -8.1558  -8.1558  -6.0011  -4.3428  -3.7653  -3.7653  -2.4514
    -2.2775  -2.2775

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

    -9.8536  -9.1193  -7.6694  -6.9472  -3.8708  -3.3352  -3.1726  -2.7525
    -1.9528  -1.8116

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

    -9.3616  -8.6298  -8.6298  -7.9017  -3.3997  -2.7033  -2.7033  -2.0096
    -1.6045  -1.6045

     the Fermi energy is    -3.7408 ev

!    total energy              =     -49.51711205 Ry
     estimated scf accuracy    <       0.00000007 Ry

!    total charge of GC-SCF    =      -0.02221288 e
     smearing contrib. (-TS)   =      -0.00017503 Ry
     internal energy E=F+TS    =     -49.51693702 Ry

     The total energy is F=E-TS. E is the sum of the following terms:
     one-electron contribution =    -320.62165165 Ry
     hartree contribution      =     161.09543237 Ry
     xc contribution           =     -39.22895473 Ry
     ewald contribution        =     149.23211632 Ry
     pot.stat. contrib. (-muN) =       0.00612068 Ry

     convergence has been achieved in  11 iterations

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

     atom    1 type  1   force =     0.00000000    0.00000000    0.00002770
     atom    2 type  1   force =     0.00000000    0.00000000    0.00003019
     atom    3 type  1   force =     0.00000000    0.00000000    0.00003019
     atom    4 type  1   force =     0.00000000    0.00000000    0.00002818

     Total force =     0.000058     Total SCF correction =     0.000159
     SCF correction compared to forces is large: reduce conv_thr to get better values

     Writing output data file /Users/otani/Program/q-e/git-worktrees/esm_new/tempdir/Al001_bc3_GCSCF_vm05.save/

     init_run     :      0.23s CPU      0.24s WALL (       1 calls)
     electrons    :      5.64s CPU      5.76s WALL (       1 calls)
     forces       :      0.09s CPU      0.09s WALL (       1 calls)

     Called by init_run:
     wfcinit      :      0.08s CPU      0.09s WALL (       1 calls)
     potinit      :      0.04s CPU      0.04s WALL (       1 calls)
     hinit0       :      0.07s CPU      0.07s WALL (       1 calls)

     Called by electrons:
     c_bands      :      5.05s CPU      5.12s WALL (      11 calls)
     sum_band     :      0.35s CPU      0.36s WALL (      11 calls)
     v_of_rho     :      0.17s CPU      0.18s WALL (      12 calls)
     newd         :      0.05s CPU      0.06s WALL (      12 calls)
     mix_rho      :      0.03s CPU      0.04s WALL (      11 calls)

     Called by c_bands:
     init_us_2    :      0.03s CPU      0.03s WALL (     144 calls)
     cegterg      :      5.01s CPU      5.09s WALL (      91 calls)

     Called by *egterg:
     cdiaghg      :      0.27s CPU      0.28s WALL (    1104 calls)
     h_psi        :      3.98s CPU      4.04s WALL (    1114 calls)
     s_psi        :      0.05s CPU      0.05s WALL (    1114 calls)
     g_psi        :      0.03s CPU      0.03s WALL (    1017 calls)

     Called by h_psi:
     h_psi:calbec :      0.11s CPU      0.11s WALL (    1114 calls)
     vloc_psi     :      3.78s CPU      3.83s WALL (    1114 calls)
     add_vuspsi   :      0.07s CPU      0.08s WALL (    1114 calls)

     General routines
     calbec       :      0.13s CPU      0.13s WALL (    1204 calls)
     fft          :      0.09s CPU      0.09s WALL (     143 calls)
     ffts         :      0.01s CPU      0.01s WALL (      11 calls)
     fftw         :      3.72s CPU      3.77s WALL (   10898 calls)

     Parallel routines
     fft_scatt_xy :      0.32s CPU      0.32s WALL (   11052 calls)
     fft_scatt_yz :      1.35s CPU      1.37s WALL (   11052 calls)

     PWSCF        :      6.06s CPU      6.23s WALL


   This run was terminated on:  18: 9:38  28May2020            

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