
     Program PWSCF v.6.5 starts on 19May2020 at  1:47:43 

     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);
          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 & OpenMP), running on       4 processor cores
     Number of MPI processes:                 4
     Threads/MPI process:                     1

     MPI processes distributed on     1 nodes
     R & G space division:  proc/nbgrp/npool/nimage =       4
     Fft bands division:     nmany     =       1
     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) =  3

     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



     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
     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/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/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 >      89.81 MB

     Estimated total dynamical RAM >     359.22 MB

     Initial potential from superposition of free atoms

     starting charge    7.99998, renormalised to    8.00000

     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        0.7 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):  3.009E-03 0.000E+00

     total cpu time spent up to now is        1.1 secs

     total energy              =     -34.38920237 Ry
     estimated scf accuracy    <       0.44459834 Ry

     iteration #  2     ecut=    25.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  5.56E-03,  avg # of iterations =  2.0

     negative rho (up, down):  4.712E-03 0.000E+00

     total cpu time spent up to now is        1.5 secs

     total energy              =     -34.42662557 Ry
     estimated scf accuracy    <       0.04575174 Ry

     iteration #  3     ecut=    25.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  5.72E-04,  avg # of iterations =  3.0

     negative rho (up, down):  9.265E-03 0.000E+00

     total cpu time spent up to now is        1.9 secs

     total energy              =     -34.42836261 Ry
     estimated scf accuracy    <       0.01332835 Ry

     iteration #  4     ecut=    25.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  1.67E-04,  avg # of iterations =  4.0

     negative rho (up, down):  1.077E-02 0.000E+00

     total cpu time spent up to now is        2.3 secs

     total energy              =     -34.42867599 Ry
     estimated scf accuracy    <       0.00292023 Ry

     iteration #  5     ecut=    25.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  3.65E-05,  avg # of iterations =  6.0

     negative rho (up, down):  9.173E-03 0.000E+00

     total cpu time spent up to now is        2.7 secs

     total energy              =     -34.42914777 Ry
     estimated scf accuracy    <       0.00003502 Ry

     iteration #  6     ecut=    25.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  4.38E-07,  avg # of iterations =  5.0

     negative rho (up, down):  8.944E-03 0.000E+00

     total cpu time spent up to now is        3.2 secs

     total energy              =     -34.42915518 Ry
     estimated scf accuracy    <       0.00001423 Ry

     iteration #  7     ecut=    25.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  1.78E-07,  avg # of iterations =  2.0

     negative rho (up, down):  8.988E-03 0.000E+00

     total cpu time spent up to now is        3.5 secs

     End of self-consistent calculation

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

   -25.2063 -12.9881  -9.1744  -7.1372  -1.0671  -0.0551   0.3719   0.4912

     the Fermi energy is    -6.7935 ev

!    total energy              =     -34.42915542 Ry
     estimated scf accuracy    <       0.00000082 Ry
     smearing contrib. (-TS)   =       0.00173937 Ry
     internal energy E=F+TS    =     -34.43089479 Ry

     The total energy is F=E-TS. E is the sum of the following terms:
     one-electron contribution =     -65.54441783 Ry
     hartree contribution      =      34.21437604 Ry
     xc contribution           =      -8.40271030 Ry
     ewald contribution        =       5.30185730 Ry

     convergence has been achieved in   7 iterations

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

     atom    1 type  2   force =    -0.00188824   -0.00032722   -0.00162187
     atom    2 type  1   force =     0.00091608   -0.00029109    0.00079369
     atom    3 type  1   force =     0.00097216    0.00061831    0.00082818

     Total force =     0.003142     Total SCF correction =     0.002510
     SCF correction compared to forces is large: reduce conv_thr to get better values

     Writing output data file /Users/otani/Program/q-e/tempdir/H2O_pbc.save/

     init_run     :      0.53s CPU      0.57s WALL (       1 calls)
     electrons    :      2.47s CPU      2.82s WALL (       1 calls)
     forces       :      0.21s CPU      0.23s WALL (       1 calls)

     Called by init_run:
     wfcinit      :      0.01s CPU      0.02s WALL (       1 calls)
     potinit      :      0.28s CPU      0.30s WALL (       1 calls)
     hinit0       :      0.14s CPU      0.15s WALL (       1 calls)

     Called by electrons:
     c_bands      :      0.35s CPU      0.36s WALL (       7 calls)
     sum_band     :      0.47s CPU      0.50s WALL (       7 calls)
     v_of_rho     :      1.11s CPU      1.25s WALL (       8 calls)
     newd         :      0.41s CPU      0.52s WALL (       8 calls)
     mix_rho      :      0.17s CPU      0.23s WALL (       7 calls)

     Called by c_bands:
     init_us_2    :      0.01s CPU      0.01s WALL (      15 calls)
     regterg      :      0.34s CPU      0.35s WALL (       7 calls)

     Called by *egterg:
     rdiaghg      :      0.00s CPU      0.00s WALL (      39 calls)
     h_psi        :      0.32s CPU      0.33s WALL (      40 calls)
     s_psi        :      0.00s CPU      0.00s WALL (      40 calls)
     g_psi        :      0.00s CPU      0.00s WALL (      32 calls)

     Called by h_psi:
     h_psi:calbec :      0.00s CPU      0.00s WALL (      40 calls)
     vloc_psi     :      0.32s CPU      0.32s WALL (      40 calls)
     add_vuspsi   :      0.00s CPU      0.00s WALL (      40 calls)

     General routines
     calbec       :      0.01s CPU      0.01s WALL (      51 calls)
     fft          :      0.91s CPU      0.93s WALL (      88 calls)
     ffts         :      0.04s CPU      0.05s WALL (      15 calls)
     fftw         :      0.31s CPU      0.31s WALL (     228 calls)
     interpolate  :      0.12s CPU      0.13s WALL (       8 calls)

     Parallel routines
     fft_scatt_xy :      0.11s CPU      0.11s WALL (     331 calls)
     fft_scatt_yz :      0.31s CPU      0.32s WALL (     331 calls)

     PWSCF        :      3.35s CPU      3.78s WALL


   This run was terminated on:   1:47:46  19May2020            

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