
     Program PWSCF v.7.0rc1 starts on  1Dec2021 at 11:19:59 
        Git branch: dev-rism
        Last git commit: 0f89c8bb5a130116d85338b1454d7fb3d9957a45
        Last git commit date: Wed Dec 1 11:03:07 2021 +0900
        Last git commit subject: update Doc/release-notes                          

     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);
         "P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020);
          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), running on     4 processors

     MPI processes distributed on     1 nodes
     R & G space division:  proc/nbgrp/npool/nimage =       4
     0 MiB available memory on the printing compute node when the environment starts

     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) =  4
     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.
     Found identity + ( -0.5000  0.0000  0.0000) symmetry
     This is a supercell, fractional translations are disabled
     Message from routine setup:
     using ibrav=0 with symmetry is DISCOURAGED, use correct ibrav instead

     Subspace diagonalization in iterative solution of the eigenvalue problem:
     a serial algorithm will be used


     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

     Using Slab Decomposition



     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
     scf 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/dev-rism/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      11.9901, renormalised to      12.0000

     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 = 37.5

     negative rho (up, down):  1.057E-05 0.000E+00

     total cpu time spent up to now is        1.1 secs

     total energy              =     -49.54354537 Ry
     estimated scf accuracy    <       0.02476996 Ry

     total charge of GC-SCF    =      -0.01567644 e
     the Fermi energy          =      -5.11051601 eV
                        (error :       1.36151601 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        1.2 secs

     total energy              =     -49.50547810 Ry
     estimated scf accuracy    <       0.01323906 Ry

     total charge of GC-SCF    =      -0.04688125 e
     the Fermi energy          =      -4.51194298 eV
                        (error :       0.76294298 eV)

     iteration #  3     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  1.00E-05,  avg # of iterations = 10.0

     total cpu time spent up to now is        1.4 secs

     total energy              =     -49.51662864 Ry
     estimated scf accuracy    <       0.00038571 Ry

     total charge of GC-SCF    =      -0.03246105 e
     the Fermi energy          =      -3.22772442 eV
                        (error :       0.52127558 eV)

     iteration #  4     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  3.21E-06,  avg # of iterations =  7.3

     total cpu time spent up to now is        1.6 secs

     total energy              =     -49.51691402 Ry
     estimated scf accuracy    <       0.00016730 Ry

     total charge of GC-SCF    =      -0.03395263 e
     the Fermi energy          =      -3.73369392 eV
                        (error :       0.01530608 eV)

     iteration #  5     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  1.39E-06,  avg # of iterations =  6.8

     total cpu time spent up to now is        1.7 secs

     total energy              =     -49.51730809 Ry
     estimated scf accuracy    <       0.00007893 Ry

     total charge of GC-SCF    =      -0.03282971 e
     the Fermi energy          =      -3.63803180 eV
                        (error :       0.11096820 eV)

     iteration #  6     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  6.56E-07,  avg # of iterations =  6.5

     total cpu time spent up to now is        1.8 secs

     total energy              =     -49.51713982 Ry
     estimated scf accuracy    <       0.00004998 Ry

     total charge of GC-SCF    =      -0.02959672 e
     the Fermi energy          =      -3.60161535 eV
                        (error :       0.14738465 eV)

     iteration #  7     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  4.15E-07,  avg # of iterations =  6.8

     total cpu time spent up to now is        1.9 secs

     total energy              =     -49.51721060 Ry
     estimated scf accuracy    <       0.00000608 Ry

     total charge of GC-SCF    =      -0.02881391 e
     the Fermi energy          =      -3.70631105 eV
                        (error :       0.04268895 eV)

     iteration #  8     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  5.05E-08,  avg # of iterations = 16.5

     total cpu time spent up to now is        2.2 secs

     total energy              =     -49.51731913 Ry
     estimated scf accuracy    <       0.00000479 Ry

     total charge of GC-SCF    =      -0.02647351 e
     the Fermi energy          =      -3.71727483 eV
                        (error :       0.03172517 eV)

     iteration #  9     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  3.99E-08,  avg # of iterations =  7.5

     total cpu time spent up to now is        2.3 secs

     total energy              =     -49.51735268 Ry
     estimated scf accuracy    <       0.00000139 Ry

     total charge of GC-SCF    =      -0.02595839 e
     the Fermi energy          =      -3.72695994 eV
                        (error :       0.02204006 eV)

     iteration # 10     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     c_bands:  1 eigenvalues not converged
     ethr =  1.16E-08,  avg # of iterations = 36.5

     total cpu time spent up to now is        2.6 secs

     total energy              =     -49.51738625 Ry
     estimated scf accuracy    <       0.00000064 Ry

     total charge of GC-SCF    =      -0.02475506 e
     the Fermi energy          =      -3.72489238 eV
                        (error :       0.02410762 eV)

     iteration # 11     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     c_bands:  1 eigenvalues not converged
     ethr =  5.31E-09,  avg # of iterations = 39.8

     total cpu time spent up to now is        2.9 secs

     total energy              =     -49.51737412 Ry
     estimated scf accuracy    <       0.00000086 Ry

     total charge of GC-SCF    =      -0.02336809 e
     the Fermi energy          =      -3.73213293 eV
                        (error :       0.01686707 eV)

     iteration # 12     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  5.31E-09,  avg # of iterations = 28.3

     total cpu time spent up to now is        3.1 secs

     End of self-consistent calculation

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

   -10.8436  -7.2680  -7.2679  -5.5594  -5.5594  -4.8183  -3.7819  -2.9085
    -1.6165  -1.5800

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

   -10.5954  -8.4006  -7.0238  -5.3316  -4.8810  -4.5806  -3.9878  -3.4274
    -2.5119  -1.3491

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

   -10.1012  -9.3657  -6.5381  -5.8183  -4.8801  -4.2241  -4.1079  -3.4086
    -2.1529  -0.8907

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

   -10.3477  -8.1562  -8.1562  -6.0015  -4.3431  -3.7658  -3.7657  -2.4518
    -2.2778  -2.2778

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

    -9.8540  -9.1197  -7.6698  -6.9476  -3.8711  -3.3356  -3.1728  -2.7530
    -1.9532  -1.8118

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

    -9.3620  -8.6302  -8.6302  -7.9022  -3.3999  -2.7036  -2.7036  -2.0098
    -1.6050  -1.6049

     the Fermi energy is    -3.7413 ev

!    total energy              =     -49.51715472 Ry
     estimated scf accuracy    <       0.00000012 Ry

!    total charge of GC-SCF    =      -0.02193752 e
     smearing contrib. (-TS)   =      -0.00017550 Ry
     internal energy E=F+TS    =     -49.51697922 Ry

     The total energy is F=E-TS. E is the sum of the following terms:
     one-electron contribution =    -320.60910732 Ry
     hartree contribution      =     161.08277947 Ry
     xc contribution           =     -39.22881249 Ry
     ewald contribution        =     149.23211632 Ry
     pot.stat. contrib. (-muN) =       0.00604480 Ry

     convergence has been achieved in  12 iterations

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

     atom    1 type  1   force =     0.00000000    0.00000000    0.00006733
     atom    2 type  1   force =     0.00000000    0.00000000    0.00007227
     atom    3 type  1   force =     0.00000000    0.00000000    0.00007227
     atom    4 type  1   force =     0.00000000    0.00000000    0.00006725

     Total force =     0.000140     Total SCF correction =     0.000965
     SCF correction compared to forces is large: reduce conv_thr to get better values

     Writing all to output data dir /Users/otani/Program/q-e/git-worktrees/dev-rism/tempdir/Al001_bc3_GCSCF_vm05.save/

     init_run     :      0.40s CPU      0.40s WALL (       1 calls)
     electrons    :      2.66s CPU      2.72s WALL (       1 calls)
     forces       :      0.06s CPU      0.06s WALL (       1 calls)

     Called by init_run:
     wfcinit      :      0.03s CPU      0.03s WALL (       1 calls)
     potinit      :      0.02s CPU      0.02s WALL (       1 calls)
     hinit0       :      0.30s CPU      0.31s WALL (       1 calls)

     Called by electrons:
     c_bands      :      2.36s CPU      2.41s WALL (      12 calls)
     sum_band     :      0.14s CPU      0.15s WALL (      12 calls)
     v_of_rho     :      0.11s CPU      0.11s WALL (      13 calls)
     newd         :      0.03s CPU      0.03s WALL (      13 calls)
     mix_rho      :      0.02s CPU      0.02s WALL (      12 calls)

     Called by c_bands:
     init_us_2    :      0.02s CPU      0.02s WALL (     156 calls)
     init_us_2:cp :      0.02s CPU      0.02s WALL (     156 calls)
     cegterg      :      2.33s CPU      2.38s WALL (     103 calls)

     Called by *egterg:
     cdiaghg      :      0.15s CPU      0.15s WALL (    1345 calls)
     h_psi        :      1.75s CPU      1.79s WALL (    1358 calls)
     s_psi        :      0.05s CPU      0.05s WALL (    1358 calls)
     g_psi        :      0.02s CPU      0.02s WALL (    1249 calls)

     Called by h_psi:
     h_psi:calbec :      0.08s CPU      0.08s WALL (    1358 calls)
     vloc_psi     :      1.60s CPU      1.63s WALL (    1358 calls)
     add_vuspsi   :      0.06s CPU      0.06s WALL (    1358 calls)

     General routines
     calbec       :      0.08s CPU      0.08s WALL (    1454 calls)
     fft          :      0.16s CPU      0.16s WALL (     154 calls)
     ffts         :      0.00s CPU      0.00s WALL (      12 calls)
     fftw         :      1.43s CPU      1.45s WALL (   14688 calls)

     Parallel routines

     PWSCF        :      3.13s CPU      3.23s WALL


   This run was terminated on:  11:20: 3   1Dec2021            

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