
     Program PWSCF v.7.0rc1 starts on  1Dec2021 at 11:18:28 
        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

     gamma-point specific algorithms are used

     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        1591     794    198               114643    40525    5074
     Max        1594     797    199               114648    40530    5081
     Sum        6369    3181    793               458581   162113   20303

     Using Slab Decomposition



     bravais-lattice index     =            0
     lattice parameter (alat)  =      20.0000  a.u.
     unit-cell volume          =    9599.9885 (a.u.)^3
     number of atoms/cell      =            3
     number of atomic types    =            2
     number of electrons       =         8.00
     number of Kohn-Sham states=            8
     kinetic-energy cutoff     =      25.0000  Ry
     charge density cutoff     =     200.0000  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-Vacuum
     total charge in unit cell        =   0.0000
     grid points for fit at edges     =        4 


     celldm(1)=  19.999992  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   1.200000 )  

     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  0.833333 )  


     PseudoPot. # 1 for H  read from file:
     /Users/otani/Program/q-e/git-worktrees/dev-rism/pseudo/H.pbe-van_ak.UPF
     MD5 check sum: a537b41238c433fb4068aaff04c6fb4a
     Pseudo is Ultrasoft, Zval =  1.0
     Generated by new atomic code, or converted to UPF format
     Using radial grid of  615 points,  1 beta functions with: 
                l(1) =   0
     Q(r) pseudized with  8 coefficients,  rinner =    0.800

     PseudoPot. # 2 for O  read from file:
     /Users/otani/Program/q-e/git-worktrees/dev-rism/pseudo/O.pbe-van_ak.UPF
     MD5 check sum: 572909515f9aa9498032b6eb5528d5f9
     Pseudo is Ultrasoft, Zval =  6.0
     Generated by new atomic code, or converted to UPF format
     Using radial grid of  737 points,  4 beta functions with: 
                l(1) =   0
                l(2) =   0
                l(3) =   1
                l(4) =   1
     Q(r) pseudized with  8 coefficients,  rinner =    0.800   0.800   0.800


     atomic species   valence    mass     pseudopotential
        H              1.00     1.00794     H ( 1.00)
        O              6.00    55.84700     O ( 1.00)

     No symmetry found



   Cartesian axes

     site n.     atom                  positions (alat units)
         1           O   tau(   1) = (   0.0000000   0.5000000   0.0000000  )
         2           H   tau(   2) = (   0.0431388   0.4310286   0.0430783  )
         3           H   tau(   3) = (   0.0366354   0.5764064   0.0359492  )

     number of k points=     1  Methfessel-Paxton smearing, width (Ry)=  0.0300
                       cart. coord. in units 2pi/alat
        k(    1) = (   0.0000000   0.0000000   0.0000000), wk =   2.0000000

     Dense  grid:   229291 G-vectors     FFT dimensions: (  96,  96, 120)

     Smooth grid:    81057 G-vectors     FFT dimensions: (  64,  64,  80)

     Estimated max dynamical RAM per process >      87.18 MB

     Estimated total dynamical RAM >     348.72 MB

     Initial potential from superposition of free atoms

     starting charge       8.0000, renormalised to       8.0000

     negative rho (up, down):  2.904E-03 0.000E+00
     Starting wfcs are    6 randomized atomic wfcs +    2 random wfcs

     total cpu time spent up to now is        2.5 secs

     Self-consistent Calculation

     iteration #  1     ecut=    25.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations = 12.0

     negative rho (up, down):  2.986E-03 0.000E+00

     total cpu time spent up to now is        3.5 secs

     total energy              =     -34.39062340 Ry
     estimated scf accuracy    <       0.43828254 Ry

     iteration #  2     ecut=    25.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  5.48E-03,  avg # of iterations =  2.0

     negative rho (up, down):  5.023E-03 0.000E+00

     total cpu time spent up to now is        4.7 secs

     total energy              =     -34.42159030 Ry
     estimated scf accuracy    <       0.05226358 Ry

     iteration #  3     ecut=    25.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  6.53E-04,  avg # of iterations =  4.0

     negative rho (up, down):  9.867E-03 0.000E+00

     total cpu time spent up to now is        5.5 secs

     total energy              =     -34.42940170 Ry
     estimated scf accuracy    <       0.01319032 Ry

     iteration #  4     ecut=    25.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  1.65E-04,  avg # of iterations =  4.0

     negative rho (up, down):  1.181E-02 0.000E+00

     total cpu time spent up to now is        6.3 secs

     total energy              =     -34.43005870 Ry
     estimated scf accuracy    <       0.00290215 Ry

     iteration #  5     ecut=    25.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  3.63E-05,  avg # of iterations =  5.0

     negative rho (up, down):  9.892E-03 0.000E+00

     total cpu time spent up to now is        7.3 secs

     total energy              =     -34.43054021 Ry
     estimated scf accuracy    <       0.00008074 Ry

     iteration #  6     ecut=    25.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  1.01E-06,  avg # of iterations = 14.0

     negative rho (up, down):  9.281E-03 0.000E+00

     total cpu time spent up to now is        8.4 secs

     total energy              =     -34.43059552 Ry
     estimated scf accuracy    <       0.00009509 Ry

     iteration #  7     ecut=    25.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  1.01E-06,  avg # of iterations =  1.0

     negative rho (up, down):  9.015E-03 0.000E+00

     total cpu time spent up to now is        9.3 secs

     total energy              =     -34.43056782 Ry
     estimated scf accuracy    <       0.00010419 Ry

     iteration #  8     ecut=    25.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  1.01E-06,  avg # of iterations =  1.0

     negative rho (up, down):  8.927E-03 0.000E+00

     total cpu time spent up to now is       10.1 secs

     total energy              =     -34.43063057 Ry
     estimated scf accuracy    <       0.00003507 Ry

     iteration #  9     ecut=    25.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  4.38E-07,  avg # of iterations =  4.0

     negative rho (up, down):  8.909E-03 0.000E+00

     total cpu time spent up to now is       10.9 secs

     total energy              =     -34.43087000 Ry
     estimated scf accuracy    <       0.00092419 Ry

     iteration # 10     ecut=    25.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  4.38E-07,  avg # of iterations =  1.0

     negative rho (up, down):  8.848E-03 0.000E+00

     total cpu time spent up to now is       11.7 secs

     total energy              =     -34.43073088 Ry
     estimated scf accuracy    <       0.00106652 Ry

     iteration # 11     ecut=    25.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  4.38E-07,  avg # of iterations =  2.0

     negative rho (up, down):  8.892E-03 0.000E+00

     total cpu time spent up to now is       12.5 secs

     total energy              =     -34.43064963 Ry
     estimated scf accuracy    <       0.00068234 Ry

     iteration # 12     ecut=    25.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  4.38E-07,  avg # of iterations =  2.0

     negative rho (up, down):  8.927E-03 0.000E+00

     total cpu time spent up to now is       13.3 secs

     total energy              =     -34.43061135 Ry
     estimated scf accuracy    <       0.00038826 Ry

     iteration # 13     ecut=    25.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  4.38E-07,  avg # of iterations =  2.0

     negative rho (up, down):  8.943E-03 0.000E+00

     total cpu time spent up to now is       14.1 secs

     total energy              =     -34.43056567 Ry
     estimated scf accuracy    <       0.00021698 Ry

     iteration # 14     ecut=    25.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  4.38E-07,  avg # of iterations =  2.0

     negative rho (up, down):  8.958E-03 0.000E+00

     total cpu time spent up to now is       14.9 secs

     total energy              =     -34.43054372 Ry
     estimated scf accuracy    <       0.00006065 Ry

     iteration # 15     ecut=    25.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  4.38E-07,  avg # of iterations =  3.0

     negative rho (up, down):  8.965E-03 0.000E+00

     total cpu time spent up to now is       16.4 secs

     total energy              =     -34.43056426 Ry
     estimated scf accuracy    <       0.00001388 Ry

     iteration # 16     ecut=    25.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  1.74E-07,  avg # of iterations =  2.0

     negative rho (up, down):  8.990E-03 0.000E+00

     total cpu time spent up to now is       17.2 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 ( 10152 PWs)   bands (ev):

   -25.3109 -13.0919  -9.2771  -7.2406  -1.1882  -0.1536   0.2663   0.3671

     the Fermi energy is    -4.0115 ev

!    total energy              =     -34.43056646 Ry
     estimated scf accuracy    <       0.00000023 Ry
     smearing contrib. (-TS)   =       0.00000000 Ry
     internal energy E=F+TS    =     -34.43056646 Ry

     The total energy is F=E-TS. E is the sum of the following terms:
     one-electron contribution =     -57.39608666 Ry
     hartree contribution      =      30.11109650 Ry
     xc contribution           =      -8.40252904 Ry
     ewald contribution        =       1.25695273 Ry

     convergence has been achieved in  16 iterations

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

     atom    1 type  2   force =    -0.00183024   -0.00031029   -0.00048134
     atom    2 type  1   force =     0.00090421   -0.00047104    0.00050039
     atom    3 type  1   force =     0.00092603    0.00078133    0.00050934

     Total force =     0.002587     Total SCF correction =     0.001005
     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/H2O_bc1.save/

     init_run     :      2.05s CPU      2.41s WALL (       1 calls)
     electrons    :     10.96s CPU     14.78s WALL (       1 calls)
     forces       :      0.40s CPU      0.47s WALL (       1 calls)

     Called by init_run:
     wfcinit      :      0.03s CPU      0.04s WALL (       1 calls)
     potinit      :      0.81s CPU      1.06s WALL (       1 calls)
     hinit0       :      1.04s CPU      1.09s WALL (       1 calls)

     Called by electrons:
     c_bands      :      1.52s CPU      1.98s WALL (      16 calls)
     sum_band     :      2.12s CPU      2.57s WALL (      16 calls)
     v_of_rho     :      4.46s CPU      6.43s WALL (      17 calls)
     newd         :      1.43s CPU      1.95s WALL (      17 calls)
     mix_rho      :      0.93s CPU      1.19s WALL (      16 calls)

     Called by c_bands:
     init_us_2    :      0.02s CPU      0.02s WALL (      33 calls)
     init_us_2:cp :      0.02s CPU      0.02s WALL (      33 calls)
     regterg      :      1.47s CPU      1.92s WALL (      16 calls)

     Called by *egterg:
     rdiaghg      :      0.01s CPU      0.01s WALL (      77 calls)
     h_psi        :      1.33s CPU      1.69s WALL (      78 calls)
     s_psi        :      0.01s CPU      0.01s WALL (      78 calls)
     g_psi        :      0.00s CPU      0.00s WALL (      61 calls)

     Called by h_psi:
     h_psi:calbec :      0.05s CPU      0.05s WALL (      78 calls)
     vloc_psi     :      1.25s CPU      1.61s WALL (      78 calls)
     add_vuspsi   :      0.02s CPU      0.02s WALL (      78 calls)

     General routines
     calbec       :      0.06s CPU      0.06s WALL (      98 calls)
     fft          :      4.31s CPU      5.16s WALL (     187 calls)
     ffts         :      0.50s CPU      0.55s WALL (      33 calls)
     fftw         :      0.99s CPU      1.31s WALL (     490 calls)
     interpolate  :      0.88s CPU      1.20s WALL (      17 calls)

     Parallel routines

     PWSCF        :     13.48s CPU     17.82s WALL


   This run was terminated on:  11:18:46   1Dec2021            

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