
     Program PWSCF v.6.1 (svn rev. 13591M) starts on 12Jul2017 at 10:16:27 

     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

     Serial version
     Reading input from uspp1.in

     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

    ============================================================
    |  pseudopotential report for atomic species:  1           |
    |        pseudo potential version   7   3   2              |
    ------------------------------------------------------------
    |  oxygen              PBE                  exchange-corr  |
    |  z =   8.    zv( 1) =   6.    exfact =   5.00000         |
    |  ifpcor =  0           atomic energy = -31.58351 Ry      |
    |  index    orbital      occupation    energy              |
    |    1        200           2.00       -1.76               |
    |    2        210           4.00       -0.66               |
    |  rinner =  0.7000  0.7000  0.7000                        |
    |    new generation scheme:                                |
    |    nbeta =  4     kkbeta =  519     rcloc =    1.0000    |
    |    ibeta    l     epsilon   rcut                         |
    |      1       0      -1.76   1.20                         |
    |      2       0      -0.66   1.20                         |
    |      3       1      -1.76   1.20                         |
    |      4       1      -0.66   1.20                         |
    ============================================================

    ============================================================
    |  pseudopotential report for atomic species:  2           |
    |        pseudo potential version   7   3   2              |
    ------------------------------------------------------------
    |  hydrogen            PBE                  exchange-corr  |
    |  z =   1.    zv( 2) =   1.    exfact =   5.00000         |
    |  ifpcor =  0           atomic energy =  -0.91772 Ry      |
    |  index    orbital      occupation    energy              |
    |    1        100           1.00       -0.48               |
    |  rinner =  0.5000                                        |
    |    new generation scheme:                                |
    |    nbeta =  1     kkbeta =  271     rcloc =    0.6000    |
    |    ibeta    l     epsilon   rcut                         |
    |      1       0      -0.48   0.80                         |
    ============================================================

     gamma-point specific algorithms are used

     G-vector sticks info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Sum        3181    3181    793               135043   135043   16879



     bravais-lattice index     =            1
     lattice parameter (alat)  =      20.0000  a.u.
     unit-cell volume          =    8000.0000 (a.u.)^3
     number of atoms/cell      =            3
     number of atomic types    =            2
     number of electrons       =         8.00
     number of Kohn-Sham states=            4
     kinetic-energy cutoff     =      25.0000  Ry
     charge density cutoff     =     100.0000  Ry
     convergence threshold     =      1.0E-06
     mixing beta               =       0.7000
     number of iterations used =            8  plain     mixing
     Exchange-correlation      = PBE ( 1  4  3  4 0 0)

     celldm(1)=  20.000000  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   1.000000 )  

     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  1.000000 )  


     PseudoPot. # 1 for ox read from file:
     /home/giannozz/trunk/espresso/test-suite/..//pseudo/O_US.van
     MD5 check sum: 7e325307d184e51bd80757047dcf04f9
     Pseudo is Ultrasoft, Zval =  6.0
     Generated by Vanderbilt code, v. 7.3.2
     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 =    0.700   0.700   0.700


     PseudoPot. # 2 for hy read from file:
     /home/giannozz/trunk/espresso/test-suite/..//pseudo/H_US.van
     MD5 check sum: a9a9bfe98ff56cf4de197d71fc46bb44
     Pseudo is Ultrasoft, Zval =  1.0
     Generated by Vanderbilt code, v. 7.3.2
     Using radial grid of  399 points,  1 beta functions with: 
                l(1) =   0
     Q(r) pseudized with  8 coefficients,  rinner =    0.500

     atomic species   valence    mass     pseudopotential
        O              6.00    16.00000     ox( 1.00)
        H              1.00     2.00000     hy( 1.00)

      4 Sym. Ops. (no inversion) found



   Cartesian axes

     site n.     atom                  positions (alat units)
         1           O   tau(   1) = (   0.5000000   0.5000000   0.5000000  )
         2           H   tau(   2) = (   0.5866250   0.4837850   0.5000000  )
         3           H   tau(   3) = (   0.4837850   0.5866250   0.5000000  )

     number of k points=     1
                       cart. coord. in units 2pi/alat
        k(    1) = (   0.0000000   0.0000000   0.0000000), wk =   2.0000000

     Dense  grid:    67522 G-vectors     FFT dimensions: (  64,  64,  64)

     Estimated max dynamical RAM per process >     103.43 MB

     Initial potential from superposition of free atoms
     Check: negative starting charge=   -0.058528

     starting charge    7.99998, renormalised to    8.00000

     negative rho (up, down):  5.853E-02 0.000E+00
     Starting wfc are    6 randomized atomic wfcs

     total cpu time spent up to now is        1.0 secs

     per-process dynamical memory:    42.6 Mb

     Self-consistent Calculation

     iteration #  1     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations =  2.0

     negative rho (up, down):  6.505E-02 0.000E+00

     total cpu time spent up to now is        1.7 secs

     total energy              =     -34.18236497 Ry
     Harris-Foulkes estimate   =     -34.55122402 Ry
     estimated scf accuracy    <       0.50436754 Ry

     iteration #  2     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  6.30E-03,  avg # of iterations =  3.0

     negative rho (up, down):  5.858E-02 0.000E+00

     total cpu time spent up to now is        2.4 secs

     total energy              =     -34.28124569 Ry
     Harris-Foulkes estimate   =     -34.53371689 Ry
     estimated scf accuracy    <       0.53041702 Ry

     iteration #  3     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  6.30E-03,  avg # of iterations =  2.0

     negative rho (up, down):  6.772E-02 0.000E+00

     total cpu time spent up to now is        3.0 secs

     total energy              =     -34.39198148 Ry
     Harris-Foulkes estimate   =     -34.39517240 Ry
     estimated scf accuracy    <       0.00666613 Ry

     iteration #  4     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  8.33E-05,  avg # of iterations =  2.0

     negative rho (up, down):  6.614E-02 0.000E+00

     total cpu time spent up to now is        3.7 secs

     total energy              =     -34.39413614 Ry
     Harris-Foulkes estimate   =     -34.39450798 Ry
     estimated scf accuracy    <       0.00103524 Ry

     iteration #  5     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.29E-05,  avg # of iterations =  1.0

     negative rho (up, down):  6.606E-02 0.000E+00

     total cpu time spent up to now is        4.3 secs

     total energy              =     -34.39413685 Ry
     Harris-Foulkes estimate   =     -34.39418635 Ry
     estimated scf accuracy    <       0.00013719 Ry

     iteration #  6     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.71E-06,  avg # of iterations =  2.0

     negative rho (up, down):  6.634E-02 0.000E+00

     total cpu time spent up to now is        4.9 secs

     total energy              =     -34.39415485 Ry
     Harris-Foulkes estimate   =     -34.39415537 Ry
     estimated scf accuracy    <       0.00000321 Ry

     iteration #  7     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.01E-08,  avg # of iterations =  2.0

     negative rho (up, down):  6.629E-02 0.000E+00

     total cpu time spent up to now is        5.6 secs

     total energy              =     -34.39415482 Ry
     Harris-Foulkes estimate   =     -34.39415553 Ry
     estimated scf accuracy    <       0.00000179 Ry

     iteration #  8     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.23E-08,  avg # of iterations =  1.0

     negative rho (up, down):  6.630E-02 0.000E+00

     total cpu time spent up to now is        6.2 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  8440 PWs)   bands (ev):

   -25.5020 -13.6158  -8.8896  -7.2055

     highest occupied level (ev):    -7.2055

!    total energy              =     -34.39415495 Ry
     Harris-Foulkes estimate   =     -34.39415494 Ry
     estimated scf accuracy    <       0.00000004 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =     -65.21451814 Ry
     hartree contribution      =      34.05199605 Ry
     xc contribution           =      -8.48028234 Ry
     ewald contribution        =       5.24864950 Ry

     convergence has been achieved in   8 iterations

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

     atom    1 type  1   force =    -0.10329460   -0.10329460    0.00000000
     atom    2 type  2   force =     0.11198071   -0.00868612    0.00000000
     atom    3 type  2   force =    -0.00868612    0.11198071    0.00000000

     Total force =     0.215800     Total SCF correction =     0.000148


     Computing stress (Cartesian axis) and pressure

          total   stress  (Ry/bohr**3)                   (kbar)     P=    0.84
   0.00001429  -0.00000699   0.00000000          2.10     -1.03      0.00
  -0.00000699   0.00001429   0.00000000         -1.03      2.10      0.00
   0.00000000   0.00000000  -0.00001139          0.00      0.00     -1.68


     Writing output data file pwscf.save

     init_run     :      0.96s CPU      0.99s WALL (       1 calls)
     electrons    :      4.89s CPU      5.16s WALL (       1 calls)
     forces       :      0.30s CPU      0.30s WALL (       1 calls)
     stress       :      0.68s CPU      0.73s WALL (       1 calls)

     Called by init_run:
     wfcinit      :      0.06s CPU      0.06s WALL (       1 calls)
     potinit      :      0.36s CPU      0.38s WALL (       1 calls)

     Called by electrons:
     c_bands      :      0.87s CPU      0.87s WALL (       8 calls)
     sum_band     :      0.92s CPU      1.07s WALL (       8 calls)
     v_of_rho     :      2.69s CPU      2.72s WALL (       9 calls)
     newd         :      0.54s CPU      0.63s WALL (       9 calls)
     mix_rho      :      0.21s CPU      0.21s WALL (       8 calls)

     Called by c_bands:
     init_us_2    :      0.05s CPU      0.04s WALL (      17 calls)
     regterg      :      0.84s CPU      0.84s WALL (       8 calls)

     Called by sum_band:
     sum_band:bec :      0.00s CPU      0.00s WALL (       8 calls)
     addusdens    :      0.52s CPU      0.67s WALL (       8 calls)

     Called by *egterg:
     h_psi        :      0.82s CPU      0.81s WALL (      24 calls)
     s_psi        :      0.01s CPU      0.02s WALL (      24 calls)
     g_psi        :      0.00s CPU      0.00s WALL (      15 calls)
     rdiaghg      :      0.00s CPU      0.00s WALL (      23 calls)

     Called by h_psi:
     h_psi:pot    :      0.81s CPU      0.80s WALL (      24 calls)
     h_psi:calbec :      0.04s CPU      0.02s WALL (      24 calls)
     vloc_psi     :      0.76s CPU      0.76s WALL (      24 calls)
     add_vuspsi   :      0.02s CPU      0.02s WALL (      24 calls)

     General routines
     calbec       :      0.06s CPU      0.04s WALL (      37 calls)
     fft          :      1.45s CPU      1.47s WALL (     124 calls)
     fftw         :      0.77s CPU      0.79s WALL (     112 calls)


     PWSCF        :     6.94s CPU         7.31s WALL


   This run was terminated on:  10:16:35  12Jul2017            

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