
     Program PWSCF v.6.1 (svn rev. 13369) starts on 21Aug2017 at 23: 6: 9 

     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);
          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       8 processor cores
     Number of MPI processes:                 4
     Threads/MPI process:                     2
     R & G space division:  proc/nbgrp/npool/nimage =       4
     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          =    9599.9886 (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)

     Effective Screening Medium Method
     =================================
     Boundary Conditions: Vacuum-Slab-Vacuum
     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/ESPRESSO/qe-6.1_stress/pseudo/H.pbe-van_ak.UPF
     MD5 check sum: 077eb6d537518a38cb46c6de387227b7
     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/ESPRESSO/qe-6.1_stress/pseudo/O.pbe-van_ak.UPF
     MD5 check sum: 78c19812648e8988a0fe644b0f25305e
     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 >      45.72MB

     Estimated total allocated dynamical RAM >     182.89MB

     Initial potential from superposition of free atoms
     Check: negative starting charge=   -0.002904

     starting charge    7.99998, renormalised to    8.00000

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

     total cpu time spent up to now is        1.2 secs

     Self-consistent Calculation

     iteration #  1     ecut=    25.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations =  6.0

     negative rho (up, down):  2.982E-03 0.000E+00

     total cpu time spent up to now is        2.0 secs

     total energy              =     -34.39090121 Ry
     Harris-Foulkes estimate   =     -34.57070651 Ry
     estimated scf accuracy    <       0.43874545 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):  4.791E-03 0.000E+00

     total cpu time spent up to now is        2.7 secs

     total energy              =     -34.42174299 Ry
     Harris-Foulkes estimate   =     -34.43846218 Ry
     estimated scf accuracy    <       0.05096650 Ry

     iteration #  3     ecut=    25.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  6.37E-04,  avg # of iterations =  5.0

     negative rho (up, down):  7.977E-03 0.000E+00

     total cpu time spent up to now is        3.5 secs

     total energy              =     -34.42750583 Ry
     Harris-Foulkes estimate   =     -34.43227905 Ry
     estimated scf accuracy    <       0.01420423 Ry

     iteration #  4     ecut=    25.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.78E-04,  avg # of iterations =  2.0

     negative rho (up, down):  1.120E-02 0.000E+00

     total cpu time spent up to now is        4.2 secs

     total energy              =     -34.42748143 Ry
     Harris-Foulkes estimate   =     -34.43083417 Ry
     estimated scf accuracy    <       0.00707040 Ry

     iteration #  5     ecut=    25.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  8.84E-05,  avg # of iterations =  4.0

     negative rho (up, down):  9.661E-03 0.000E+00

     total cpu time spent up to now is        4.9 secs

     total energy              =     -34.42883009 Ry
     Harris-Foulkes estimate   =     -34.42884345 Ry
     estimated scf accuracy    <       0.00009759 Ry

     iteration #  6     ecut=    25.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.22E-06,  avg # of iterations = 13.0

     negative rho (up, down):  8.993E-03 0.000E+00

     total cpu time spent up to now is        5.8 secs

     total energy              =     -34.42884417 Ry
     Harris-Foulkes estimate   =     -34.42885239 Ry
     estimated scf accuracy    <       0.00010308 Ry

     iteration #  7     ecut=    25.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.22E-06,  avg # of iterations =  1.0

     negative rho (up, down):  8.721E-03 0.000E+00

     total cpu time spent up to now is        6.5 secs

     total energy              =     -34.42877991 Ry
     Harris-Foulkes estimate   =     -34.42884464 Ry
     estimated scf accuracy    <       0.00009263 Ry

     iteration #  8     ecut=    25.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.16E-06,  avg # of iterations =  3.0

     negative rho (up, down):  8.705E-03 0.000E+00

     total cpu time spent up to now is        7.2 secs

     total energy              =     -34.42881536 Ry
     Harris-Foulkes estimate   =     -34.42888066 Ry
     estimated scf accuracy    <       0.00023422 Ry

     iteration #  9     ecut=    25.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.16E-06,  avg # of iterations =  2.0

     negative rho (up, down):  8.745E-03 0.000E+00

     total cpu time spent up to now is        7.9 secs

     total energy              =     -34.42882369 Ry
     Harris-Foulkes estimate   =     -34.42882859 Ry
     estimated scf accuracy    <       0.00005232 Ry

     iteration # 10     ecut=    25.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  6.54E-07,  avg # of iterations =  1.0

     negative rho (up, down):  8.803E-03 0.000E+00

     total cpu time spent up to now is        8.6 secs

     total energy              =     -34.42881712 Ry
     Harris-Foulkes estimate   =     -34.42882411 Ry
     estimated scf accuracy    <       0.00003769 Ry

     iteration # 11     ecut=    25.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  4.71E-07,  avg # of iterations =  1.0

     negative rho (up, down):  8.851E-03 0.000E+00

     total cpu time spent up to now is        9.3 secs

     total energy              =     -34.42881746 Ry
     Harris-Foulkes estimate   =     -34.42881858 Ry
     estimated scf accuracy    <       0.00001457 Ry

     iteration # 12     ecut=    25.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.82E-07,  avg # of iterations =  1.0

     negative rho (up, down):  8.889E-03 0.000E+00

     total cpu time spent up to now is       10.1 secs

     total energy              =     -34.42881748 Ry
     Harris-Foulkes estimate   =     -34.42881761 Ry
     estimated scf accuracy    <       0.00001076 Ry

     iteration # 13     ecut=    25.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.34E-07,  avg # of iterations =  1.0

     negative rho (up, down):  8.921E-03 0.000E+00

     total cpu time spent up to now is       10.8 secs

     total energy              =     -34.42881514 Ry
     Harris-Foulkes estimate   =     -34.42881752 Ry
     estimated scf accuracy    <       0.00000988 Ry

     iteration # 14     ecut=    25.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.23E-07,  avg # of iterations =  1.0

     negative rho (up, down):  8.931E-03 0.000E+00

     total cpu time spent up to now is       11.7 secs

     total energy              =     -34.42881546 Ry
     Harris-Foulkes estimate   =     -34.42881586 Ry
     estimated scf accuracy    <       0.00000359 Ry

     iteration # 15     ecut=    25.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  4.49E-08,  avg # of iterations =  2.0

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

     total cpu time spent up to now is       12.4 secs

     total energy              =     -34.42881613 Ry
     Harris-Foulkes estimate   =     -34.42881681 Ry
     estimated scf accuracy    <       0.00000239 Ry

     iteration # 16     ecut=    25.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  2.99E-08,  avg # of iterations =  1.0

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

     total cpu time spent up to now is       13.1 secs

     End of self-consistent calculation

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

   -25.3091 -13.0903  -9.2755  -7.2389  -1.1881  -0.1532   0.2664   0.3675

     the Fermi energy is    -6.8953 ev

!    total energy              =     -34.42881582 Ry
     Harris-Foulkes estimate   =     -34.42881627 Ry
     estimated scf accuracy    <       0.00000066 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =     -57.39546709 Ry
     hartree contribution      =      30.11030707 Ry
     xc contribution           =      -8.40234790 Ry
     ewald contribution        =       1.25695273 Ry
     smearing contrib. (-TS)   =       0.00173937 Ry

     convergence has been achieved in  16 iterations

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

     atom    1 type  2   force =    -0.00185968   -0.00031183   -0.00053473
     atom    2 type  1   force =     0.00092036   -0.00048105    0.00050259
     atom    3 type  1   force =     0.00093932    0.00079289    0.00051163

     Total force =     0.002635     Total SCF correction =     0.000763
     SCF correction compared to forces is large: reduce conv_thr to get better values

     Writing output data file H2O_bc1.save

     init_run     :      1.04s CPU      1.16s WALL (       1 calls)
     electrons    :     11.10s CPU     11.98s WALL (       1 calls)
     forces       :      0.46s CPU      0.73s WALL (       1 calls)

     Called by init_run:
     wfcinit      :      0.03s CPU      0.03s WALL (       1 calls)
     potinit      :      0.56s CPU      0.59s WALL (       1 calls)

     Called by electrons:
     c_bands      :      1.20s CPU      1.23s WALL (      16 calls)
     sum_band     :      2.92s CPU      2.90s WALL (      16 calls)
     v_of_rho     :      4.61s CPU      5.08s WALL (      17 calls)
     newd         :      1.41s CPU      1.60s WALL (      17 calls)
     mix_rho      :      0.72s CPU      0.89s WALL (      16 calls)

     Called by c_bands:
     init_us_2    :      0.02s CPU      0.03s WALL (      33 calls)
     regterg      :      1.18s CPU      1.20s WALL (      16 calls)

     Called by sum_band:
     sum_band:bec :      0.00s CPU      0.00s WALL (      16 calls)
     addusdens    :      1.73s CPU      1.65s WALL (      16 calls)

     Called by *egterg:
     h_psi        :      1.09s CPU      1.10s WALL (      63 calls)
     s_psi        :      0.01s CPU      0.01s WALL (      63 calls)
     g_psi        :      0.00s CPU      0.00s WALL (      46 calls)
     rdiaghg      :      0.01s CPU      0.01s WALL (      62 calls)

     Called by h_psi:
     h_psi:pot    :      1.09s CPU      1.09s WALL (      63 calls)
     h_psi:calbec :      0.02s CPU      0.02s WALL (      63 calls)
     vloc_psi     :      1.05s CPU      1.06s WALL (      63 calls)
     add_vuspsi   :      0.02s CPU      0.01s WALL (      63 calls)

     General routines
     calbec       :      0.02s CPU      0.02s WALL (      83 calls)
     fft          :      4.78s CPU      4.59s WALL (     272 calls)
     ffts         :      0.14s CPU      0.16s WALL (      33 calls)
     fftw         :      1.04s CPU      1.04s WALL (     432 calls)
     interpolate  :      0.80s CPU      0.86s WALL (      33 calls)
     davcio       :      0.00s CPU      0.00s WALL (       1 calls)

     Parallel routines
     fft_scatter  :      2.20s CPU      2.37s WALL (     737 calls)

     PWSCF        :    12.69s CPU        13.99s WALL


   This run was terminated on:  23: 6:23  21Aug2017            

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