
     Program PWSCF v.6.1 (svn rev. 13591M) starts on 12Jul2017 at 10:16:21 

     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-coulomb.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                         |
    ============================================================

     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      =  SLA  PW   PBX  PBC ( 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 H  read from file:
     /home/giannozz/trunk/espresso/test-suite/..//pseudo/H.coulomb-ae.UPF
     MD5 check sum: 77822c82c66c143e367914000e4b9459
     Pseudo is Norm-conserving, Zval =  1.0
     Generated by new atomic code, or converted to UPF format
     Using radial grid of 1451 points,  0 beta functions with: 

     atomic species   valence    mass     pseudopotential
        O              6.00    16.00000     ox( 1.00)
        H              1.00     2.00000     H ( 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 >     103.17 MB

     Initial potential from superposition of free atoms
     Check: negative starting charge=   -0.065614

     starting charge    7.99998, renormalised to    8.00000

     negative rho (up, down):  6.561E-02 0.000E+00
     Starting wfc are    4 randomized atomic wfcs

     total cpu time spent up to now is        1.0 secs

     per-process dynamical memory:    42.4 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):  6.002E-02 0.000E+00

     total cpu time spent up to now is        1.6 secs

     total energy              =     -34.11645167 Ry
     Harris-Foulkes estimate   =     -34.52232240 Ry
     estimated scf accuracy    <       0.55238556 Ry

     iteration #  2     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  6.90E-03,  avg # of iterations =  3.0

     negative rho (up, down):  5.161E-02 0.000E+00

     total cpu time spent up to now is        2.2 secs

     total energy              =     -34.22925987 Ry
     Harris-Foulkes estimate   =     -34.52746502 Ry
     estimated scf accuracy    <       0.63710179 Ry

     iteration #  3     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  6.90E-03,  avg # of iterations =  2.0

     negative rho (up, down):  6.240E-02 0.000E+00

     total cpu time spent up to now is        2.9 secs

     total energy              =     -34.35967400 Ry
     Harris-Foulkes estimate   =     -34.36268724 Ry
     estimated scf accuracy    <       0.00664156 Ry

     iteration #  4     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  8.30E-05,  avg # of iterations =  2.0

     negative rho (up, down):  6.003E-02 0.000E+00

     total cpu time spent up to now is        3.5 secs

     total energy              =     -34.36203858 Ry
     Harris-Foulkes estimate   =     -34.36247182 Ry
     estimated scf accuracy    <       0.00121371 Ry

     iteration #  5     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.52E-05,  avg # of iterations =  1.0

     negative rho (up, down):  6.000E-02 0.000E+00

     total cpu time spent up to now is        4.1 secs

     total energy              =     -34.36205087 Ry
     Harris-Foulkes estimate   =     -34.36209384 Ry
     estimated scf accuracy    <       0.00012691 Ry

     iteration #  6     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.59E-06,  avg # of iterations =  2.0

     negative rho (up, down):  6.023E-02 0.000E+00

     total cpu time spent up to now is        4.7 secs

     total energy              =     -34.36206330 Ry
     Harris-Foulkes estimate   =     -34.36206349 Ry
     estimated scf accuracy    <       0.00000126 Ry

     iteration #  7     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.58E-08,  avg # of iterations =  3.0

     negative rho (up, down):  6.021E-02 0.000E+00

     total cpu time spent up to now is        5.3 secs

     End of self-consistent calculation

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

   -25.4732 -13.5022  -8.8357  -7.1781

     highest occupied level (ev):    -7.1781

!    total energy              =     -34.36206338 Ry
     Harris-Foulkes estimate   =     -34.36206373 Ry
     estimated scf accuracy    <       0.00000089 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =     -65.19442528 Ry
     hartree contribution      =      34.05257706 Ry
     xc contribution           =      -8.46886465 Ry
     ewald contribution        =       5.24864950 Ry

     convergence has been achieved in   7 iterations

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

     atom    1 type  1   force =    -0.09645906   -0.09645906    0.00000000
     atom    2 type  2   force =     0.10483288   -0.00837382    0.00000000
     atom    3 type  2   force =    -0.00837382    0.10483288    0.00000000

     Total force =     0.201814     Total SCF correction =     0.000494


     Computing stress (Cartesian axis) and pressure

          total   stress  (Ry/bohr**3)                   (kbar)     P=   -0.33
   0.00000523  -0.00000613   0.00000000          0.77     -0.90      0.00
  -0.00000613   0.00000523  -0.00000000         -0.90      0.77     -0.00
   0.00000000  -0.00000000  -0.00001714          0.00     -0.00     -2.52


     Writing output data file pwscf.save

     init_run     :      0.89s CPU      0.92s WALL (       1 calls)
     electrons    :      4.16s CPU      4.37s WALL (       1 calls)
     forces       :      0.29s CPU      0.31s WALL (       1 calls)
     stress       :      0.62s CPU      0.70s WALL (       1 calls)

     Called by init_run:
     wfcinit      :      0.04s CPU      0.04s WALL (       1 calls)
     potinit      :      0.37s CPU      0.39s WALL (       1 calls)

     Called by electrons:
     c_bands      :      0.74s CPU      0.74s WALL (       7 calls)
     sum_band     :      0.78s CPU      0.88s WALL (       7 calls)
     v_of_rho     :      2.35s CPU      2.37s WALL (       8 calls)
     newd         :      0.46s CPU      0.55s WALL (       8 calls)
     mix_rho      :      0.17s CPU      0.17s WALL (       7 calls)

     Called by c_bands:
     init_us_2    :      0.02s CPU      0.04s WALL (      15 calls)
     regterg      :      0.71s CPU      0.71s WALL (       7 calls)

     Called by sum_band:
     sum_band:bec :      0.00s CPU      0.00s WALL (       7 calls)
     addusdens    :      0.47s CPU      0.56s WALL (       7 calls)

     Called by *egterg:
     h_psi        :      0.68s CPU      0.67s WALL (      23 calls)
     s_psi        :      0.00s CPU      0.01s WALL (      23 calls)
     g_psi        :      0.00s CPU      0.00s WALL (      15 calls)
     rdiaghg      :      0.00s CPU      0.00s WALL (      22 calls)

     Called by h_psi:
     h_psi:pot    :      0.68s CPU      0.67s WALL (      23 calls)
     h_psi:calbec :      0.02s CPU      0.02s WALL (      23 calls)
     vloc_psi     :      0.65s CPU      0.64s WALL (      23 calls)
     add_vuspsi   :      0.00s CPU      0.01s WALL (      23 calls)

     General routines
     calbec       :      0.02s CPU      0.03s WALL (      35 calls)
     fft          :      1.28s CPU      1.28s WALL (     111 calls)
     fftw         :      0.69s CPU      0.66s WALL (     100 calls)


     PWSCF        :     6.09s CPU         6.43s WALL


   This run was terminated on:  10:16:27  12Jul2017            

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