
     Program PWSCF v.7.0 starts on 29Dec2021 at 18:15:39 

     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
     =================================
     Ordinary Periodic Boundary Conditions
     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        1.5 secs

     Self-consistent Calculation

     iteration #  1     ecut=    25.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations = 10.0

     negative rho (up, down):  3.003E-03 0.000E+00

     total cpu time spent up to now is        1.8 secs

     total energy              =     -34.38933053 Ry
     estimated scf accuracy    <       0.44368175 Ry

     iteration #  2     ecut=    25.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  5.55E-03,  avg # of iterations =  2.0

     negative rho (up, down):  4.781E-03 0.000E+00

     total cpu time spent up to now is        2.1 secs

     total energy              =     -34.42708702 Ry
     estimated scf accuracy    <       0.04610117 Ry

     iteration #  3     ecut=    25.00 Ry     beta= 0.30
     RMM-DIIS diagonalization
     ethr =  5.76E-04,  avg # of iterations =  3.4

     negative rho (up, down):  1.129E-02 0.000E+00

     total cpu time spent up to now is        2.3 secs

     total energy              =     -34.43015797 Ry
     estimated scf accuracy    <       0.01259838 Ry

     iteration #  4     ecut=    25.00 Ry     beta= 0.30
     RMM-DIIS diagonalization
     ethr =  1.57E-04,  avg # of iterations =  3.5

     negative rho (up, down):  1.102E-02 0.000E+00

     total cpu time spent up to now is        2.6 secs

     total energy              =     -34.43066680 Ry
     estimated scf accuracy    <       0.00041642 Ry

     iteration #  5     ecut=    25.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  5.21E-06,  avg # of iterations = 15.0

     negative rho (up, down):  9.476E-03 0.000E+00

     total cpu time spent up to now is        2.9 secs

     total energy              =     -34.43089707 Ry
     estimated scf accuracy    <       0.00006271 Ry

     iteration #  6     ecut=    25.00 Ry     beta= 0.30
     RMM-DIIS diagonalization
     ethr =  7.84E-07,  avg # of iterations =  2.9

     negative rho (up, down):  8.856E-03 0.000E+00

     total cpu time spent up to now is        3.2 secs

     total energy              =     -34.43089118 Ry
     estimated scf accuracy    <       0.00003498 Ry

     iteration #  7     ecut=    25.00 Ry     beta= 0.30
     RMM-DIIS diagonalization
     ethr =  4.37E-07,  avg # of iterations =  3.0

     negative rho (up, down):  8.735E-03 0.000E+00

     total cpu time spent up to now is        3.5 secs

     total energy              =     -34.43089450 Ry
     estimated scf accuracy    <       0.00000615 Ry

     iteration #  8     ecut=    25.00 Ry     beta= 0.30
     RMM-DIIS diagonalization
     ethr =  7.69E-08,  avg # of iterations =  2.9

     negative rho (up, down):  8.989E-03 0.000E+00

     total cpu time spent up to now is        3.7 secs

     End of self-consistent calculation

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

   -25.2073 -12.9888  -9.1764  -7.1391  -1.0661  -0.0512   0.3746   0.4927

     the Fermi energy is    -3.8915 ev

!    total energy              =     -34.43089505 Ry
     estimated scf accuracy    <       0.00000022 Ry
     smearing contrib. (-TS)   =       0.00000000 Ry
     internal energy E=F+TS    =     -34.43089505 Ry

     The total energy is F=E-TS. E is the sum of the following terms:
     one-electron contribution =     -65.54757066 Ry
     hartree contribution      =      34.21821533 Ry
     xc contribution           =      -8.40339702 Ry
     ewald contribution        =       5.30185730 Ry

     convergence has been achieved in   8 iterations

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

     atom    1 type  2   force =    -0.00182130   -0.00032201   -0.00156260
     atom    2 type  1   force =     0.00088013   -0.00020761    0.00075978
     atom    3 type  1   force =     0.00094116    0.00052962    0.00080281

     Total force =     0.003011     Total SCF correction =     0.001149
     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_pbc.save/

     init_run     :      1.42s CPU      1.47s WALL (       1 calls)
     electrons    :      2.00s CPU      2.23s WALL (       1 calls)
     forces       :      0.17s CPU      0.18s WALL (       1 calls)

     Called by init_run:
     wfcinit      :      0.01s CPU      0.01s WALL (       1 calls)
     potinit      :      0.53s CPU      0.56s WALL (       1 calls)
     hinit0       :      0.81s CPU      0.81s WALL (       1 calls)

     Called by electrons:
     c_bands      :      0.23s CPU      0.24s WALL (       8 calls)
     sum_band     :      0.38s CPU      0.40s WALL (       8 calls)
     v_of_rho     :      0.99s CPU      1.14s WALL (       9 calls)
     newd         :      0.30s CPU      0.33s WALL (       9 calls)
     mix_rho      :      0.14s CPU      0.15s WALL (       8 calls)

     Called by c_bands:
     init_us_2    :      0.00s CPU      0.00s WALL (      17 calls)
     init_us_2:cp :      0.00s CPU      0.00s WALL (      17 calls)
     rrmmdiagg    :      0.07s CPU      0.08s WALL (       5 calls)
     wfcrot       :      0.04s CPU      0.05s WALL (       6 calls)

     Called by *rmmdiagg:
     h_psi        :      0.19s CPU      0.20s WALL (      49 calls)
     s_psi        :      0.00s CPU      0.00s WALL (      49 calls)
     g_psi        :      0.00s CPU      0.00s WALL (      27 calls)

     Called by h_psi:
     h_psi:calbec :      0.01s CPU      0.01s WALL (      49 calls)
     vloc_psi     :      0.18s CPU      0.19s WALL (      49 calls)
     add_vuspsi   :      0.00s CPU      0.00s WALL (      49 calls)

     General routines
     calbec       :      0.01s CPU      0.01s WALL (      61 calls)
     fft          :      1.36s CPU      1.42s WALL (      99 calls)
     ffts         :      0.32s CPU      0.33s WALL (      17 calls)
     fftw         :      0.15s CPU      0.15s WALL (     268 calls)
     interpolate  :      0.39s CPU      0.41s WALL (       9 calls)

     Parallel routines

     PWSCF        :      3.63s CPU      3.95s WALL


   This run was terminated on:  18:15:43  29Dec2021            

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