
     Program PWSCF v.6.0 (svn rev. 13286) starts on  8Feb2017 at 10:10:26 

     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), running on     2 processors
     R & G space division:  proc/nbgrp/npool/nimage =       2
     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

    ============================================================
    |  pseudopotential report for atomic species:  1           |
    |        pseudo potential version   7   3   2              |
    ------------------------------------------------------------
    |  hydrogen            PBE                  exchange-corr  |
    |  z =   1.    zv( 1) =   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                         |
    ============================================================

     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         152     152     44                 4138     4138     602
     Max         153     153     45                 4141     4141     603
     Sum         305     305     89                 8279     8279    1205



     bravais-lattice index     =            6
     lattice parameter (alat)  =       7.0000  a.u.
     unit-cell volume          =     686.0000 (a.u.)^3
     number of atoms/cell      =            2
     number of atomic types    =            1
     number of electrons       =         2.00
     number of Kohn-Sham states=            5
     kinetic-energy cutoff     =      20.0000  Ry
     charge density cutoff     =      80.0000  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)=   7.000000  celldm(2)=   0.000000  celldm(3)=   2.000000
     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   2.000000 )  

     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  0.500000 )  


     PseudoPot. # 1 for hy read from file:
     /home/pietro/espresso-svn/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
        H              1.00     1.00000     hy( 1.00)

      4 Sym. Ops. (no inversion) found



   Cartesian axes

     site n.     atom                  positions (alat units)
         1           H   tau(   1) = (   0.3500000   0.3500000   0.8900000  )
         2           H   tau(   2) = (   0.3500000   0.3500000   1.1100000  )

     number of k points=     4  Marzari-Vanderbilt smearing, width (Ry)=  0.0100
                       cart. coord. in units 2pi/alat
        k(    1) = (   0.0000000   0.0000000   0.0312500), wk =   0.5000000
        k(    2) = (   0.0000000   0.0000000   0.0937500), wk =   0.5000000
        k(    3) = (   0.0000000   0.0000000   0.1562500), wk =   0.5000000
        k(    4) = (   0.0000000   0.0000000   0.2187500), wk =   0.5000000

     Dense  grid:     8279 G-vectors     FFT dimensions: (  20,  20,  40)

     Estimated max dynamical RAM per process >       2.75MB

     Estimated total allocated dynamical RAM >       5.50MB

     Initial potential from superposition of free atoms
     Check: negative starting charge=   -0.002413

     starting charge    1.99998, renormalised to    2.00000

     negative rho (up, down):  2.413E-03 0.000E+00
     Starting wfc are    2 randomized atomic wfcs +    3 random wfc

     total cpu time spent up to now is        0.0 secs

     per-process dynamical memory:     5.4 Mb

     Self-consistent Calculation

     iteration #  1     ecut=    20.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations =  5.8

     negative rho (up, down):  5.189E-03 0.000E+00

     total cpu time spent up to now is        0.1 secs

     total energy              =      -2.33451772 Ry
     Harris-Foulkes estimate   =      -2.36796442 Ry
     estimated scf accuracy    <       0.07046686 Ry

     iteration #  2     ecut=    20.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  3.52E-03,  avg # of iterations =  1.0

     negative rho (up, down):  5.628E-03 0.000E+00

     total cpu time spent up to now is        0.1 secs

     total energy              =      -2.34083903 Ry
     Harris-Foulkes estimate   =      -2.34087998 Ry
     estimated scf accuracy    <       0.00046211 Ry

     iteration #  3     ecut=    20.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.31E-05,  avg # of iterations =  3.2

     negative rho (up, down):  5.684E-03 0.000E+00

     total cpu time spent up to now is        0.1 secs

     total energy              =      -2.34087720 Ry
     Harris-Foulkes estimate   =      -2.34087148 Ry
     estimated scf accuracy    <       0.00001714 Ry

     iteration #  4     ecut=    20.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  8.57E-07,  avg # of iterations =  1.8

     negative rho (up, down):  5.691E-03 0.000E+00

     total cpu time spent up to now is        0.1 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0312 (   992 PWs)   bands (ev):

   -10.1933  -0.8411  -0.4300   2.8094   5.7313

          k = 0.0000 0.0000 0.0938 (  1004 PWs)   bands (ev):

   -10.1940  -1.1240  -0.0105   2.6899   5.5065

          k = 0.0000 0.0000 0.1562 (  1008 PWs)   bands (ev):

   -10.1945  -1.3243   0.4300   2.4642   5.2516

          k = 0.0000 0.0000 0.2188 (  1008 PWs)   bands (ev):

   -10.1942  -1.4264   0.7677   2.2320   5.1035

     the Fermi energy is    -2.2316 ev

!    total energy              =      -2.34087748 Ry
     Harris-Foulkes estimate   =      -2.34087751 Ry
     estimated scf accuracy    <       0.00000005 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =      -2.75951447 Ry
     hartree contribution      =       1.45710985 Ry
     xc contribution           =      -1.28749077 Ry
     ewald contribution        =       0.24901790 Ry
     smearing contrib. (-TS)   =      -0.00000000 Ry

     convergence has been achieved in   4 iterations

     Writing output data file H2.save

     init_run     :      0.03s CPU      0.03s WALL (       1 calls)
     electrons    :      0.06s CPU      0.07s WALL (       1 calls)

     Called by init_run:
     wfcinit      :      0.00s CPU      0.00s WALL (       1 calls)
     potinit      :      0.01s CPU      0.01s WALL (       1 calls)

     Called by electrons:
     c_bands      :      0.03s CPU      0.04s WALL (       4 calls)
     sum_band     :      0.01s CPU      0.01s WALL (       4 calls)
     v_of_rho     :      0.02s CPU      0.02s WALL (       5 calls)
     newd         :      0.00s CPU      0.00s WALL (       5 calls)
     mix_rho      :      0.00s CPU      0.00s WALL (       4 calls)

     Called by c_bands:
     init_us_2    :      0.00s CPU      0.00s WALL (      36 calls)
     cegterg      :      0.03s CPU      0.04s WALL (      16 calls)

     Called by sum_band:
     sum_band:bec :      0.00s CPU      0.00s WALL (      16 calls)
     addusdens    :      0.00s CPU      0.00s WALL (       4 calls)

     Called by *egterg:
     h_psi        :      0.01s CPU      0.03s WALL (      67 calls)
     s_psi        :      0.00s CPU      0.00s WALL (      67 calls)
     g_psi        :      0.00s CPU      0.00s WALL (      47 calls)
     cdiaghg      :      0.00s CPU      0.00s WALL (      63 calls)

     Called by h_psi:
     h_psi:pot    :      0.01s CPU      0.02s WALL (      67 calls)
     h_psi:calbec :      0.00s CPU      0.00s WALL (      67 calls)
     vloc_psi     :      0.01s CPU      0.02s WALL (      67 calls)
     add_vuspsi   :      0.00s CPU      0.00s WALL (      67 calls)

     General routines
     calbec       :      0.00s CPU      0.00s WALL (      83 calls)
     fft          :      0.00s CPU      0.01s WALL (      63 calls)
     fftw         :      0.02s CPU      0.02s WALL (     592 calls)
     davcio       :      0.00s CPU      0.00s WALL (       4 calls)

     Parallel routines
     fft_scatter  :      0.01s CPU      0.01s WALL (     655 calls)

     PWSCF        :     0.12s CPU         0.13s WALL


   This run was terminated on:  10:10:27   8Feb2017            

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