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

     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
     =================================
     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/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        0.8 secs

     Self-consistent Calculation

     iteration #  1     ecut=    25.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations = 11.0

     negative rho (up, down):  2.993E-03 0.000E+00

     total cpu time spent up to now is        1.3 secs

     total energy              =     -34.39053388 Ry
     estimated scf accuracy    <       0.43965290 Ry

     iteration #  2     ecut=    25.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  5.50E-03,  avg # of iterations =  1.0

     negative rho (up, down):  4.932E-03 0.000E+00

     total cpu time spent up to now is        1.7 secs

     total energy              =     -34.41500314 Ry
     estimated scf accuracy    <       0.05802780 Ry

     iteration #  3     ecut=    25.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  7.25E-04,  avg # of iterations =  3.0

     negative rho (up, down):  6.572E-03 0.000E+00

     total cpu time spent up to now is        2.1 secs

     total energy              =     -34.42638641 Ry
     estimated scf accuracy    <       0.01670787 Ry

     iteration #  4     ecut=    25.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  2.09E-04,  avg # of iterations =  5.0

     negative rho (up, down):  1.153E-02 0.000E+00

     total cpu time spent up to now is        2.6 secs

     total energy              =     -34.42845061 Ry
     estimated scf accuracy    <       0.01098493 Ry

     iteration #  5     ecut=    25.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  1.37E-04,  avg # of iterations =  4.0

     negative rho (up, down):  9.814E-03 0.000E+00

     total cpu time spent up to now is        3.0 secs

     total energy              =     -34.42885975 Ry
     estimated scf accuracy    <       0.00024925 Ry

     iteration #  6     ecut=    25.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  3.12E-06,  avg # of iterations = 17.0

     negative rho (up, down):  9.090E-03 0.000E+00

     total cpu time spent up to now is        3.5 secs

     total energy              =     -34.42887316 Ry
     estimated scf accuracy    <       0.00019664 Ry

     iteration #  7     ecut=    25.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  2.46E-06,  avg # of iterations =  1.0

     negative rho (up, down):  8.716E-03 0.000E+00

     total cpu time spent up to now is        4.0 secs

     total energy              =     -34.42877917 Ry
     estimated scf accuracy    <       0.00015403 Ry

     iteration #  8     ecut=    25.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  1.93E-06,  avg # of iterations =  2.0

     negative rho (up, down):  8.670E-03 0.000E+00

     total cpu time spent up to now is        4.4 secs

     total energy              =     -34.42882715 Ry
     estimated scf accuracy    <       0.00005592 Ry

     iteration #  9     ecut=    25.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  6.99E-07,  avg # of iterations =  1.0

     negative rho (up, down):  8.714E-03 0.000E+00

     total cpu time spent up to now is        4.9 secs

     total energy              =     -34.42882735 Ry
     estimated scf accuracy    <       0.00001651 Ry

     iteration # 10     ecut=    25.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  2.06E-07,  avg # of iterations =  1.0

     negative rho (up, down):  8.779E-03 0.000E+00

     total cpu time spent up to now is        5.3 secs

     total energy              =     -34.42882533 Ry
     estimated scf accuracy    <       0.00000763 Ry

     iteration # 11     ecut=    25.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  9.54E-08,  avg # of iterations =  3.0

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

     total cpu time spent up to now is        5.7 secs

     End of self-consistent calculation

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

   -25.3099 -13.0910  -9.2761  -7.2400  -1.1878  -0.1539   0.2691   0.3689

     the Fermi energy is    -6.8964 ev

!    total energy              =     -34.42882728 Ry
     estimated scf accuracy    <       0.00000061 Ry
     smearing contrib. (-TS)   =       0.00173937 Ry
     internal energy E=F+TS    =     -34.43056665 Ry

     The total energy is F=E-TS. E is the sum of the following terms:
     one-electron contribution =     -57.39713373 Ry
     hartree contribution      =      30.11230529 Ry
     xc contribution           =      -8.40269094 Ry
     ewald contribution        =       1.25695273 Ry

     convergence has been achieved in  11 iterations

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

     atom    1 type  2   force =    -0.00191933   -0.00032122   -0.00081463
     atom    2 type  1   force =     0.00094373   -0.00037962    0.00043201
     atom    3 type  1   force =     0.00097560    0.00070084    0.00044919

     Total force =     0.002705     Total SCF correction =     0.000607
     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_bc1.save/

     init_run     :      0.59s CPU      0.64s WALL (       1 calls)
     electrons    :      4.38s CPU      4.97s WALL (       1 calls)
     forces       :      0.32s CPU      0.34s WALL (       1 calls)

     Called by init_run:
     wfcinit      :      0.02s CPU      0.02s WALL (       1 calls)
     potinit      :      0.30s CPU      0.32s WALL (       1 calls)
     hinit0       :      0.18s CPU      0.18s WALL (       1 calls)

     Called by electrons:
     c_bands      :      0.56s CPU      0.58s WALL (      11 calls)
     sum_band     :      0.82s CPU      0.89s WALL (      11 calls)
     v_of_rho     :      1.98s CPU      2.21s WALL (      12 calls)
     newd         :      0.68s CPU      0.85s WALL (      12 calls)
     mix_rho      :      0.31s CPU      0.42s WALL (      11 calls)

     Called by c_bands:
     init_us_2    :      0.01s CPU      0.01s WALL (      23 calls)
     regterg      :      0.55s CPU      0.56s WALL (      11 calls)

     Called by *egterg:
     rdiaghg      :      0.01s CPU      0.01s WALL (      60 calls)
     h_psi        :      0.52s CPU      0.53s WALL (      61 calls)
     s_psi        :      0.00s CPU      0.00s WALL (      61 calls)
     g_psi        :      0.00s CPU      0.00s WALL (      49 calls)

     Called by h_psi:
     h_psi:calbec :      0.01s CPU      0.01s WALL (      61 calls)
     vloc_psi     :      0.51s CPU      0.52s WALL (      61 calls)
     add_vuspsi   :      0.00s CPU      0.00s WALL (      61 calls)

     General routines
     calbec       :      0.01s CPU      0.01s WALL (      76 calls)
     fft          :      1.48s CPU      1.52s WALL (     132 calls)
     ffts         :      0.07s CPU      0.07s WALL (      23 calls)
     fftw         :      0.51s CPU      0.52s WALL (     340 calls)
     interpolate  :      0.18s CPU      0.20s WALL (      12 calls)

     Parallel routines
     fft_scatt_xy :      0.18s CPU      0.18s WALL (     495 calls)
     fft_scatt_yz :      0.51s CPU      0.52s WALL (     495 calls)

     PWSCF        :      5.43s CPU      6.11s WALL


   This run was terminated on:   1:47:53  19May2020            

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