
     Program PWSCF v.7.0rc1 starts on  1Dec2021 at 11:19: 0 
        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
     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  plain     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 


     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        0.7 secs

     Self-consistent Calculation

     iteration #  1     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations =  1.8

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  1.80E-04,  avg # of iterations = 12.0

     negative rho (up, down):  8.187E-05 0.000E+00

     total cpu time spent up to now is        1.3 secs

     total energy              =     -49.52053762 Ry
     estimated scf accuracy    <       0.06890019 Ry

     iteration #  2     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  5.74E-04,  avg # of iterations =  1.0

     negative rho (up, down):  1.851E-06 0.000E+00

     total cpu time spent up to now is        1.5 secs

     total energy              =     -49.51131487 Ry
     estimated scf accuracy    <       0.02561600 Ry

     iteration #  3     ecut=    20.00 Ry     beta= 0.30
     RMM-DIIS diagonalization
     ethr =  2.13E-04,  avg # of iterations =  3.4

     negative rho (up, down):  4.305E-06 0.000E+00

     total cpu time spent up to now is        1.6 secs

     total energy              =     -49.51649582 Ry
     estimated scf accuracy    <       0.00135073 Ry

     iteration #  4     ecut=    20.00 Ry     beta= 0.30
     RMM-DIIS diagonalization
     ethr =  1.13E-05,  avg # of iterations =  3.8

     total cpu time spent up to now is        1.8 secs

     total energy              =     -49.51646320 Ry
     estimated scf accuracy    <       0.00247500 Ry

     iteration #  5     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  1.13E-05,  avg # of iterations =  1.0

     total cpu time spent up to now is        2.0 secs

     total energy              =     -49.51662974 Ry
     estimated scf accuracy    <       0.00013588 Ry

     iteration #  6     ecut=    20.00 Ry     beta= 0.30
     RMM-DIIS diagonalization
     ethr =  1.13E-06,  avg # of iterations =  3.5

     negative rho (up, down):  2.047E-08 0.000E+00

     total cpu time spent up to now is        2.2 secs

     total energy              =     -49.51676030 Ry
     estimated scf accuracy    <       0.00000790 Ry

     iteration #  7     ecut=    20.00 Ry     beta= 0.30
     RMM-DIIS diagonalization
     ethr =  6.59E-08,  avg # of iterations =  3.3

     total cpu time spent up to now is        2.4 secs

     total energy              =     -49.51674021 Ry
     estimated scf accuracy    <       0.00015301 Ry

     iteration #  8     ecut=    20.00 Ry     beta= 0.30
     RMM-DIIS diagonalization
     ethr =  6.59E-08,  avg # of iterations =  3.1

     total cpu time spent up to now is        2.6 secs

     total energy              =     -49.51672143 Ry
     estimated scf accuracy    <       0.00006116 Ry

     iteration #  9     ecut=    20.00 Ry     beta= 0.30
     RMM-DIIS diagonalization
     ethr =  6.59E-08,  avg # of iterations =  3.1

     total cpu time spent up to now is        2.8 secs

     total energy              =     -49.51672704 Ry
     estimated scf accuracy    <       0.00000791 Ry

     iteration # 10     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  6.59E-08,  avg # of iterations =  1.0

     total cpu time spent up to now is        3.0 secs

     total energy              =     -49.51672284 Ry
     estimated scf accuracy    <       0.00001110 Ry

     iteration # 11     ecut=    20.00 Ry     beta= 0.30
     RMM-DIIS diagonalization
     ethr =  6.59E-08,  avg # of iterations =  2.5

     total cpu time spent up to now is        3.2 secs

     total energy              =     -49.51672283 Ry
     estimated scf accuracy    <       0.00000125 Ry

     iteration # 12     ecut=    20.00 Ry     beta= 0.30
     RMM-DIIS diagonalization
     ethr =  1.04E-08,  avg # of iterations =  3.1

     total cpu time spent up to now is        3.4 secs

     End of self-consistent calculation

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

   -11.3479  -7.7724  -7.7724  -6.0638  -6.0638  -5.3094  -4.2865  -3.4135
    -2.1206  -2.0739

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

   -11.0997  -8.9049  -7.5282  -5.8361  -5.3856  -5.0717  -4.4923  -3.9321
    -3.0042  -1.8430

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

   -10.6055  -9.8700  -7.0425  -6.3228  -5.3846  -4.7286  -4.5992  -3.9003
    -2.6575  -1.3848

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

   -10.8520  -8.6606  -8.6606  -6.5060  -4.8343  -4.2703  -4.2703  -2.9569
    -2.7702  -2.7702

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

   -10.3584  -9.6240  -8.1742  -7.4520  -4.3625  -3.8402  -3.6646  -3.2577
    -2.4578  -2.3045

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

    -9.8663  -9.1345  -9.1345  -8.4065  -3.8916  -3.1956  -3.1956  -2.5021
    -2.1098  -2.0457

     the Fermi energy is    -4.2474 ev

!    total energy              =     -49.51672309 Ry
     estimated scf accuracy    <       0.00000038 Ry
     smearing contrib. (-TS)   =      -0.00022429 Ry
     internal energy E=F+TS    =     -49.51649880 Ry

     The total energy is F=E-TS. E is the sum of the following terms:
     one-electron contribution =    -320.17388417 Ry
     hartree contribution      =     160.64585102 Ry
     xc contribution           =     -39.22058198 Ry
     ewald contribution        =     149.23211632 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   -0.00000050
     atom    2 type  1   force =     0.00000000    0.00000000   -0.00000040
     atom    3 type  1   force =     0.00000000    0.00000000   -0.00000040
     atom    4 type  1   force =     0.00000000    0.00000000   -0.00000033

     Total force =     0.000001     Total SCF correction =     0.000049
     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.save/

     init_run     :      0.51s CPU      0.60s WALL (       1 calls)
     electrons    :      2.49s CPU      2.71s WALL (       1 calls)
     forces       :      0.06s CPU      0.06s WALL (       1 calls)

     Called by init_run:
     wfcinit      :      0.08s CPU      0.09s WALL (       1 calls)
     potinit      :      0.03s CPU      0.04s WALL (       1 calls)
     hinit0       :      0.33s CPU      0.34s WALL (       1 calls)

     Called by electrons:
     c_bands      :      1.84s CPU      1.98s WALL (      13 calls)
     sum_band     :      0.35s CPU      0.38s WALL (      13 calls)
     v_of_rho     :      0.21s CPU      0.23s WALL (      13 calls)
     newd         :      0.06s CPU      0.06s WALL (      13 calls)
     mix_rho      :      0.05s CPU      0.06s WALL (      13 calls)

     Called by c_bands:
     init_us_2    :      0.04s CPU      0.04s WALL (     168 calls)
     init_us_2:cp :      0.04s CPU      0.04s WALL (     168 calls)
     crmmdiagg    :      0.68s CPU      0.75s WALL (      48 calls)
     wfcrot       :      0.38s CPU      0.40s WALL (      54 calls)

     Called by *rmmdiagg:
     h_psi        :      1.34s CPU      1.42s WALL (     302 calls)
     s_psi        :      0.03s CPU      0.03s WALL (     302 calls)
     g_psi        :      0.00s CPU      0.00s WALL (     101 calls)

     Called by h_psi:
     h_psi:calbec :      0.08s CPU      0.09s WALL (     302 calls)
     vloc_psi     :      1.20s CPU      1.27s WALL (     302 calls)
     add_vuspsi   :      0.04s CPU      0.05s WALL (     302 calls)

     General routines
     calbec       :      0.11s CPU      0.11s WALL (     404 calls)
     fft          :      0.23s CPU      0.24s WALL (     155 calls)
     ffts         :      0.01s CPU      0.01s WALL (      13 calls)
     fftw         :      1.11s CPU      1.18s WALL (    5816 calls)

     Parallel routines

     PWSCF        :      3.11s CPU      3.48s WALL


   This run was terminated on:  11:19: 4   1Dec2021            

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