
     Program PWSCF v.7.0rc1 starts on  1Dec2021 at 11:19:44 
        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               =       0.1000
     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/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)

     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      11.9901, 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        0.5 secs

     Self-consistent Calculation

     iteration #  1     ecut=    20.00 Ry     beta= 0.10
     Davidson diagonalization with overlap
     ethr =  1.00E-05,  avg # of iterations = 17.8

     negative rho (up, down):  8.538E-05 0.000E+00

     total cpu time spent up to now is        1.1 secs

     total energy              =     -49.54739730 Ry
     estimated scf accuracy    <       0.02440384 Ry

     total charge of GC-SCF    =      -0.00342908 e
     the Fermi energy          =      -5.13570019 eV
                        (error :       0.88470019 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              =     -49.50504203 Ry
     estimated scf accuracy    <       0.02040084 Ry

     total charge of GC-SCF    =      -0.03859330 e
     the Fermi energy          =      -5.04423297 eV
                        (error :       0.79323297 eV)

     iteration #  3     ecut=    20.00 Ry     beta= 0.10
     Davidson diagonalization with overlap
     ethr =  1.00E-05,  avg # of iterations =  7.3

     total cpu time spent up to now is        1.4 secs

     total energy              =     -49.51650515 Ry
     estimated scf accuracy    <       0.00050120 Ry

     total charge of GC-SCF    =      -0.03446329 e
     the Fermi energy          =      -4.05945642 eV
                        (error :       0.19154358 eV)

     iteration #  4     ecut=    20.00 Ry     beta= 0.10
     Davidson diagonalization with overlap
     ethr =  4.16E-06,  avg # of iterations =  2.0

     total cpu time spent up to now is        1.5 secs

     total energy              =     -49.51687223 Ry
     estimated scf accuracy    <       0.00026827 Ry

     total charge of GC-SCF    =      -0.02640383 e
     the Fermi energy          =      -4.16129724 eV
                        (error :       0.08970276 eV)

     iteration #  5     ecut=    20.00 Ry     beta= 0.10
     Davidson diagonalization with overlap
     ethr =  2.23E-06,  avg # of iterations =  4.0

     total cpu time spent up to now is        1.6 secs

     total energy              =     -49.51688295 Ry
     estimated scf accuracy    <       0.00010409 Ry

     total charge of GC-SCF    =      -0.02879665 e
     the Fermi energy          =      -4.15861208 eV
                        (error :       0.09238792 eV)

     iteration #  6     ecut=    20.00 Ry     beta= 0.10
     Davidson diagonalization with overlap
     ethr =  8.65E-07,  avg # of iterations =  3.0

     total cpu time spent up to now is        1.6 secs

     total energy              =     -49.51700869 Ry
     estimated scf accuracy    <       0.00001260 Ry

     total charge of GC-SCF    =      -0.02376792 e
     the Fermi energy          =      -4.12942372 eV
                        (error :       0.12157628 eV)

     iteration #  7     ecut=    20.00 Ry     beta= 0.10
     Davidson diagonalization with overlap
     ethr =  1.05E-07,  avg # of iterations = 14.0

     total cpu time spent up to now is        1.8 secs

     total energy              =     -49.51704370 Ry
     estimated scf accuracy    <       0.00002020 Ry

     total charge of GC-SCF    =      -0.01916869 e
     the Fermi energy          =      -4.15592153 eV
                        (error :       0.09507847 eV)

     iteration #  8     ecut=    20.00 Ry     beta= 0.10
     Davidson diagonalization with overlap
     ethr =  1.05E-07,  avg # of iterations =  3.7

     total cpu time spent up to now is        1.9 secs

     total energy              =     -49.51710903 Ry
     estimated scf accuracy    <       0.00000244 Ry

     total charge of GC-SCF    =      -0.01634739 e
     the Fermi energy          =      -4.14140837 eV
                        (error :       0.10959163 eV)

     iteration #  9     ecut=    20.00 Ry     beta= 0.10
     Davidson diagonalization with overlap
     ethr =  2.03E-08,  avg # of iterations =  6.5

     total cpu time spent up to now is        2.1 secs

     total energy              =     -49.51697339 Ry
     estimated scf accuracy    <       0.00000531 Ry

     total charge of GC-SCF    =      -0.00780462 e
     the Fermi energy          =      -4.14509402 eV
                        (error :       0.10590598 eV)

     iteration # 10     ecut=    20.00 Ry     beta= 0.10
     Davidson diagonalization with overlap
     ethr =  2.03E-08,  avg # of iterations =  7.0

     total cpu time spent up to now is        2.2 secs

     total energy              =     -49.51695443 Ry
     estimated scf accuracy    <       0.00000615 Ry

     total charge of GC-SCF    =      -0.00668128 e
     the Fermi energy          =      -4.22425161 eV
                        (error :       0.02674839 eV)

     iteration # 11     ecut=    20.00 Ry     beta= 0.10
     Davidson diagonalization with overlap
     ethr =  2.03E-08,  avg # of iterations =  1.0

     total cpu time spent up to now is        2.3 secs

     total energy              =     -49.51679659 Ry
     estimated scf accuracy    <       0.00000365 Ry

     total charge of GC-SCF    =      -0.00264938 e
     the Fermi energy          =      -4.22528360 eV
                        (error :       0.02571640 eV)

     iteration # 12     ecut=    20.00 Ry     beta= 0.10
     Davidson diagonalization with overlap
     ethr =  2.03E-08,  avg # of iterations =  1.2

     total cpu time spent up to now is        2.4 secs

     total energy              =     -49.51679367 Ry
     estimated scf accuracy    <       0.00000058 Ry

     total charge of GC-SCF    =      -0.00181206 e
     the Fermi energy          =      -4.24037591 eV
                        (error :       0.01062409 eV)

     iteration # 13     ecut=    20.00 Ry     beta= 0.10
     Davidson diagonalization with overlap
     ethr =  4.83E-09,  avg # of iterations =  3.7

     total cpu time spent up to now is        2.5 secs

     End of self-consistent calculation

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

   -11.3448  -7.7692  -7.7691  -6.0609  -6.0609  -5.3039  -4.2834  -3.4107
    -2.1169  -2.0684

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

   -11.0966  -8.9018  -7.5250  -5.8332  -5.3824  -5.0662  -4.4893  -3.9293
    -2.9988  -1.8376

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

   -10.6024  -9.8669  -7.0393  -6.3196  -5.3817  -4.7257  -4.5937  -3.8948
    -2.6545  -1.3794

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

   -10.8488  -8.6574  -8.6574  -6.5028  -4.8288  -4.2673  -4.2673  -2.9541
    -2.7648  -2.7648

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

   -10.3552  -9.6209  -8.1710  -7.4489  -4.3570  -3.8373  -3.6591  -3.2548
    -2.4549  -2.2991

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

    -9.8632  -9.1314  -9.1314  -8.4034  -3.8861  -3.1901  -3.1901  -2.4967
    -2.1069  -2.1069

     the Fermi energy is    -4.2434 ev

!    total energy              =     -49.51672257 Ry
     estimated scf accuracy    <       0.00000050 Ry

!    total charge of GC-SCF    =      -0.00039767 e
     smearing contrib. (-TS)   =      -0.00022721 Ry
     internal energy E=F+TS    =     -49.51649536 Ry

     The total energy is F=E-TS. E is the sum of the following terms:
     one-electron contribution =    -145.00240306 Ry
     hartree contribution      =      73.06535254 Ry
     xc contribution           =     -39.22150053 Ry
     ewald contribution        =      61.64193145 Ry
     pot.stat. contrib. (-muN) =       0.00012425 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 all to output data dir /Users/otani/Program/q-e/git-worktrees/dev-rism/tempdir/Al001_bc2_GCSCF_v00.save/

     init_run     :      0.47s CPU      0.50s WALL (       1 calls)
     electrons    :      1.87s CPU      1.94s WALL (       1 calls)
     forces       :      0.06s CPU      0.06s WALL (       1 calls)

     Called by init_run:
     wfcinit      :      0.07s CPU      0.07s WALL (       1 calls)
     potinit      :      0.03s CPU      0.03s WALL (       1 calls)
     hinit0       :      0.32s CPU      0.33s WALL (       1 calls)

     Called by electrons:
     c_bands      :      1.54s CPU      1.58s WALL (      13 calls)
     sum_band     :      0.17s CPU      0.18s WALL (      13 calls)
     v_of_rho     :      0.12s CPU      0.13s WALL (      14 calls)
     newd         :      0.03s CPU      0.04s WALL (      14 calls)
     mix_rho      :      0.02s CPU      0.03s WALL (      13 calls)

     Called by c_bands:
     init_us_2    :      0.02s CPU      0.02s WALL (     168 calls)
     init_us_2:cp :      0.02s CPU      0.02s WALL (     168 calls)
     cegterg      :      1.51s CPU      1.55s WALL (      80 calls)

     Called by *egterg:
     cdiaghg      :      0.07s CPU      0.07s WALL (     513 calls)
     h_psi        :      1.21s CPU      1.24s WALL (     519 calls)
     s_psi        :      0.03s CPU      0.03s WALL (     519 calls)
     g_psi        :      0.01s CPU      0.01s WALL (     433 calls)

     Called by h_psi:
     h_psi:calbec :      0.06s CPU      0.06s WALL (     519 calls)
     vloc_psi     :      1.10s CPU      1.13s WALL (     519 calls)
     add_vuspsi   :      0.04s CPU      0.04s WALL (     519 calls)

     General routines
     calbec       :      0.07s CPU      0.07s WALL (     621 calls)
     fft          :      0.17s CPU      0.18s WALL (     165 calls)
     ffts         :      0.00s CPU      0.00s WALL (      13 calls)
     fftw         :      1.00s CPU      1.02s WALL (    8160 calls)

     Parallel routines

     PWSCF        :      2.44s CPU      2.55s WALL


   This run was terminated on:  11:19:47   1Dec2021            

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