
     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      =           12
     number of atomic types    =            1
     number of electrons       =        12.00
     number of Kohn-Sham states=           20
     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) = (   0.0000000   0.0000000   0.0000000  )
         2           H   tau(   2) = (   0.0000000   0.0000000   0.2000000  )
         3           H   tau(   3) = (   0.0000000   0.0000000   0.4000000  )
         4           H   tau(   4) = (   0.0000000   0.0000000   0.6000000  )
         5           H   tau(   5) = (   0.0000000   0.0000000   0.8000000  )
         6           H   tau(   6) = (   0.0000000   0.0000000   1.0000000  )
         7           H   tau(   7) = (   0.0000000   0.0000000   1.2000000  )
         8           H   tau(   8) = (   0.0000000   0.0000000   1.4000000  )
         9           H   tau(   9) = (   0.0000000   0.0000000   1.6000000  )
        10           H   tau(  10) = (   0.0000000   0.0000000   1.8000000  )
        11           H   tau(  11) = (   0.3500000   0.3500000   0.8900000  )
        12           H   tau(  12) = (   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 >       4.56MB

     Estimated total allocated dynamical RAM >       9.11MB

     Initial potential from superposition of free atoms

     starting charge   11.99989, renormalised to   12.00000
     Starting wfc are   12 randomized atomic wfcs +    8 random wfc

     total cpu time spent up to now is        0.1 secs

     per-process dynamical memory:     6.1 Mb

     Self-consistent Calculation

     iteration #  1     ecut=    20.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations =  7.0

     negative rho (up, down):  1.109E-04 0.000E+00

     total cpu time spent up to now is        0.2 secs

     total energy              =     -12.99472039 Ry
     Harris-Foulkes estimate   =     -13.38022909 Ry
     estimated scf accuracy    <       0.77782810 Ry

     iteration #  2     ecut=    20.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  6.48E-03,  avg # of iterations =  1.5

     negative rho (up, down):  5.799E-04 0.000E+00

     total cpu time spent up to now is        0.3 secs

     total energy              =     -13.03353463 Ry
     Harris-Foulkes estimate   =     -13.04201887 Ry
     estimated scf accuracy    <       0.01567711 Ry

     iteration #  3     ecut=    20.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.31E-04,  avg # of iterations =  4.8

     negative rho (up, down):  4.543E-04 0.000E+00

     total cpu time spent up to now is        0.4 secs

     total energy              =     -13.03556787 Ry
     Harris-Foulkes estimate   =     -13.03583588 Ry
     estimated scf accuracy    <       0.00048510 Ry

     iteration #  4     ecut=    20.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  4.04E-06,  avg # of iterations =  3.0

     negative rho (up, down):  4.086E-04 0.000E+00

     total cpu time spent up to now is        0.4 secs

     total energy              =     -13.03567989 Ry
     Harris-Foulkes estimate   =     -13.03568801 Ry
     estimated scf accuracy    <       0.00003342 Ry

     iteration #  5     ecut=    20.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.78E-07,  avg # of iterations =  1.8

     negative rho (up, down):  4.189E-04 0.000E+00

     total cpu time spent up to now is        0.5 secs

     total energy              =     -13.03568507 Ry
     Harris-Foulkes estimate   =     -13.03568648 Ry
     estimated scf accuracy    <       0.00000254 Ry

     iteration #  6     ecut=    20.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.11E-08,  avg # of iterations =  2.0

     negative rho (up, down):  4.072E-04 0.000E+00

     total cpu time spent up to now is        0.5 secs

     End of self-consistent calculation

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

   -15.1943 -12.8508 -12.1686  -7.2633  -4.8728  -3.5369   2.3015   2.8210
     5.1364   6.0037   7.1421   7.7923   7.9918   8.4950   8.5145   9.1384
     9.7517  10.4370  10.6357  10.8908

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

   -15.1106 -13.4331 -11.4217  -7.3596  -6.0287  -2.1086   2.0476   3.2040
     5.1630   6.0867   6.3675   6.8335   7.7514   8.2180   8.4690   8.8390
     9.8791  10.1349  11.6622  12.1492

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

   -14.9457 -13.9357 -10.5899  -7.8107  -6.7465  -0.5863   1.8528   3.6234
     4.4961   5.2801   6.2503   6.4798   7.2932   7.8482   8.2903   9.3816
     9.6763  10.7476  12.0414  12.6903

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

   -14.6976 -14.3516  -9.6902  -8.7035  -6.9227   1.0049   1.7625   2.7694
     3.9425   5.1343   6.4755   6.6286   6.9065   7.1337   8.3940   9.4030
    10.2293  11.2236  11.6799  12.6990

     the Fermi energy is     1.1303 ev

!    total energy              =     -13.03568553 Ry
     Harris-Foulkes estimate   =     -13.03568600 Ry
     estimated scf accuracy    <       0.00000072 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =     -14.15363172 Ry
     hartree contribution      =       8.96498480 Ry
     xc contribution           =      -9.17963693 Ry
     ewald contribution        =       1.33219057 Ry
     smearing contrib. (-TS)   =       0.00040775 Ry

     convergence has been achieved in   6 iterations

     Writing output data file chainH2.save

     init_run     :      0.05s CPU      0.05s WALL (       1 calls)
     electrons    :      0.46s CPU      0.48s WALL (       1 calls)

     Called by init_run:
     wfcinit      :      0.02s CPU      0.02s WALL (       1 calls)
     potinit      :      0.01s CPU      0.01s WALL (       1 calls)

     Called by electrons:
     c_bands      :      0.39s CPU      0.41s WALL (       6 calls)
     sum_band     :      0.04s CPU      0.03s WALL (       6 calls)
     v_of_rho     :      0.04s CPU      0.03s WALL (       7 calls)
     newd         :      0.00s CPU      0.00s WALL (       7 calls)
     mix_rho      :      0.00s CPU      0.00s WALL (       6 calls)

     Called by c_bands:
     init_us_2    :      0.00s CPU      0.00s WALL (      52 calls)
     cegterg      :      0.39s CPU      0.40s WALL (      24 calls)

     Called by sum_band:
     sum_band:bec :      0.00s CPU      0.00s WALL (      24 calls)
     addusdens    :      0.00s CPU      0.00s WALL (       6 calls)

     Called by *egterg:
     h_psi        :      0.18s CPU      0.16s WALL (     108 calls)
     s_psi        :      0.00s CPU      0.01s WALL (     108 calls)
     g_psi        :      0.00s CPU      0.00s WALL (      80 calls)
     cdiaghg      :      0.07s CPU      0.09s WALL (     104 calls)

     Called by h_psi:
     h_psi:pot    :      0.18s CPU      0.15s WALL (     108 calls)
     h_psi:calbec :      0.01s CPU      0.02s WALL (     108 calls)
     vloc_psi     :      0.15s CPU      0.13s WALL (     108 calls)
     add_vuspsi   :      0.02s CPU      0.01s WALL (     108 calls)

     General routines
     calbec       :      0.02s CPU      0.02s WALL (     132 calls)
     fft          :      0.01s CPU      0.01s WALL (      89 calls)
     fftw         :      0.13s CPU      0.12s WALL (    3186 calls)
     davcio       :      0.00s CPU      0.00s WALL (       4 calls)

     Parallel routines
     fft_scatter  :      0.04s CPU      0.04s WALL (    3275 calls)

     PWSCF        :     0.55s CPU         0.57s WALL


   This run was terminated on:  10:10:26   8Feb2017            

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