
     Program PWSCF v.6.5 starts on 28May2020 at 18: 9:16 

     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   =    -4.749000 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        0.4 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):  8.695E-06 0.000E+00

     total cpu time spent up to now is        1.5 secs

     total energy              =     -49.53015716 Ry
     estimated scf accuracy    <       0.02369303 Ry

     total charge of GC-SCF    =      -0.00482822 e
     the Fermi energy          =      -5.16063760 eV
                        (error :       0.41163760 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              =     -49.50868901 Ry
     estimated scf accuracy    <       0.01288924 Ry

     total charge of GC-SCF    =      -0.01080631 e
     the Fermi energy          =      -4.88720648 eV
                        (error :       0.13820648 eV)

     iteration #  3     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  1.00E-05,  avg # of iterations =  6.5

     total cpu time spent up to now is        2.1 secs

     total energy              =     -49.51583314 Ry
     estimated scf accuracy    <       0.00028279 Ry

     total charge of GC-SCF    =      -0.00080274 e
     the Fermi energy          =      -4.30598210 eV
                        (error :       0.44301790 eV)

     iteration #  4     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  2.36E-06,  avg # of iterations =  6.2

     total cpu time spent up to now is        2.4 secs

     total energy              =     -49.51462380 Ry
     estimated scf accuracy    <       0.00016926 Ry

     total charge of GC-SCF    =       0.00483571 e
     the Fermi energy          =      -4.60981459 eV
                        (error :       0.13918541 eV)

     iteration #  5     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  1.41E-06,  avg # of iterations =  6.0

     total cpu time spent up to now is        2.7 secs

     total energy              =     -49.51456914 Ry
     estimated scf accuracy    <       0.00005720 Ry

     total charge of GC-SCF    =       0.00626719 e
     the Fermi energy          =      -4.65679786 eV
                        (error :       0.09220214 eV)

     iteration #  6     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  4.77E-07,  avg # of iterations =  5.7

     total cpu time spent up to now is        3.0 secs

     total energy              =     -49.51452064 Ry
     estimated scf accuracy    <       0.00001650 Ry

     total charge of GC-SCF    =       0.01028709 e
     the Fermi energy          =      -4.60833034 eV
                        (error :       0.14066966 eV)

     iteration #  7     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  1.38E-07,  avg # of iterations = 13.2

     total cpu time spent up to now is        3.4 secs

     total energy              =     -49.51496402 Ry
     estimated scf accuracy    <       0.00000465 Ry

     total charge of GC-SCF    =       0.01538570 e
     the Fermi energy          =      -4.68089758 eV
                        (error :       0.06810242 eV)

     iteration #  8     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  3.88E-08,  avg # of iterations = 12.0

     total cpu time spent up to now is        3.9 secs

     total energy              =     -49.51517198 Ry
     estimated scf accuracy    <       0.00000573 Ry

     total charge of GC-SCF    =       0.01671978 e
     the Fermi energy          =      -4.72719501 eV
                        (error :       0.02180499 eV)

     iteration #  9     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  3.88E-08,  avg # of iterations =  5.0

     total cpu time spent up to now is        4.2 secs

     total energy              =     -49.51598366 Ry
     estimated scf accuracy    <       0.00000156 Ry

     total charge of GC-SCF    =       0.01860592 e
     the Fermi energy          =      -4.71742314 eV
                        (error :       0.03157686 eV)

     iteration # 10     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  1.30E-08,  avg # of iterations =  9.3

     total cpu time spent up to now is        4.7 secs

     total energy              =     -49.51647037 Ry
     estimated scf accuracy    <       0.00000052 Ry

     total charge of GC-SCF    =       0.02022718 e
     the Fermi energy          =      -4.72967710 eV
                        (error :       0.01932290 eV)

     iteration # 11     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  4.32E-09,  avg # of iterations =  7.8

     total cpu time spent up to now is        4.9 secs

     End of self-consistent calculation

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

   -11.8419  -8.2665  -8.2665  -6.5581  -6.5581  -5.7873  -4.7811  -3.9087
    -2.6140  -2.5548

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

   -11.5937  -9.3990  -8.0223  -6.3304  -5.8798  -5.5498  -4.9867  -4.4269
    -3.4836  -2.3240

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

   -11.0995 -10.3641  -7.5367  -6.8170  -5.8790  -5.2232  -5.0775  -4.3789
    -3.1520  -1.8661

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

   -11.3460  -9.1547  -9.1547  -7.0002  -5.3125  -4.7647  -4.7647  -3.4521
    -3.2497  -3.2497

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

   -10.8524 -10.1181  -8.6683  -7.9462  -4.8409  -4.3348  -4.1434  -3.7525
    -2.9524  -2.7842

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

   -10.3604  -9.6286  -9.6286  -8.9006  -4.3702  -3.6746  -3.6746  -2.9816
    -2.6046  -2.6046

     the Fermi energy is    -4.7422 ev

!    total energy              =     -49.51706685 Ry
     estimated scf accuracy    <       0.00000022 Ry

!    total charge of GC-SCF    =       0.02149813 e
     smearing contrib. (-TS)   =      -0.00029125 Ry
     internal energy E=F+TS    =     -49.51677560 Ry

     The total energy is F=E-TS. E is the sum of the following terms:
     one-electron contribution =    -319.73361396 Ry
     hartree contribution      =     160.20558891 Ry
     xc contribution           =     -39.21336305 Ry
     ewald contribution        =     149.23211632 Ry
     pot.stat. contrib. (-muN) =      -0.00750382 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    0.00001400
     atom    2 type  1   force =     0.00000000    0.00000000    0.00001367
     atom    3 type  1   force =     0.00000000    0.00000000    0.00001367
     atom    4 type  1   force =     0.00000000    0.00000000    0.00001459

     Total force =     0.000028     Total SCF correction =     0.001445
     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_vp05.save/

     init_run     :      0.24s CPU      0.25s WALL (       1 calls)
     electrons    :      4.48s CPU      4.58s WALL (       1 calls)
     forces       :      0.08s CPU      0.08s WALL (       1 calls)

     Called by init_run:
     wfcinit      :      0.09s 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      :      3.89s CPU      3.95s 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      :      3.86s CPU      3.91s WALL (      72 calls)

     Called by *egterg:
     cdiaghg      :      0.15s CPU      0.15s WALL (     647 calls)
     h_psi        :      3.22s CPU      3.27s WALL (     657 calls)
     s_psi        :      0.04s CPU      0.04s WALL (     657 calls)
     g_psi        :      0.02s CPU      0.02s WALL (     579 calls)

     Called by h_psi:
     h_psi:calbec :      0.09s CPU      0.09s WALL (     657 calls)
     vloc_psi     :      3.07s CPU      3.11s WALL (     657 calls)
     add_vuspsi   :      0.05s CPU      0.05s WALL (     657 calls)

     General routines
     calbec       :      0.10s CPU      0.10s WALL (     747 calls)
     fft          :      0.10s CPU      0.10s WALL (     143 calls)
     ffts         :      0.01s CPU      0.01s WALL (      11 calls)
     fftw         :      3.06s CPU      3.10s WALL (    8996 calls)

     Parallel routines
     fft_scatt_xy :      0.26s CPU      0.27s WALL (    9150 calls)
     fft_scatt_yz :      1.14s CPU      1.15s WALL (    9150 calls)

     PWSCF        :      4.91s CPU      5.06s WALL


   This run was terminated on:  18: 9:21  28May2020            

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