
     Program PWSCF v.6.0 (svn rev. 13188M) starts on  7Dec2016 at 16:28: 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), running on     4 processors
     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

     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          75      75     22                  845      845     140
     Max          76      76     23                  846      846     141
     Sum         301     301     91                 3383     3383     561



     bravais-lattice index     =            2
     lattice parameter (alat)  =      10.3500  a.u.
     unit-cell volume          =     277.1795 (a.u.)^3
     number of atoms/cell      =            2
     number of atomic types    =            1
     number of electrons       =         8.00
     number of Kohn-Sham states=            8
     kinetic-energy cutoff     =      20.0000  Ry
     charge density cutoff     =      80.0000  Ry
     convergence threshold     =      1.0E-10
     mixing beta               =       0.7000
     number of iterations used =            8  plain     mixing
     Exchange-correlation      =  SLA  PW   PBX  PBC ( 1  4  3  4 0 0)
     Non magnetic calculation with spin-orbit


     celldm(1)=  10.350000  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) = (  -0.500000   0.000000   0.500000 )  
               a(2) = (   0.000000   0.500000   0.500000 )  
               a(3) = (  -0.500000   0.500000   0.000000 )  

     reciprocal axes: (cart. coord. in units 2 pi/alat)
               b(1) = ( -1.000000 -1.000000  1.000000 )  
               b(2) = (  1.000000  1.000000  1.000000 )  
               b(3) = ( -1.000000  1.000000 -1.000000 )  


     PseudoPot. # 1 for Si read from file:
     /home/pietro/espresso-svn/pseudo/Si.rel-pbe-rrkj.UPF
     MD5 check sum: ca11b4d55ae68281b492616f935c6016
     Pseudo is Norm-conserving, Zval =  4.0
     Generated by new atomic code, or converted to UPF format
     Using radial grid of 1141 points,  3 beta functions with: 
                l(1) =   0
                l(2) =   1
                l(3) =   1

     atomic species   valence    mass     pseudopotential
        Si             4.00    28.08550     Si( 1.00)

     48 Sym. Ops., with inversion, found (24 have fractional translation)



   Cartesian axes

     site n.     atom                  positions (alat units)
         1           Si  tau(   1) = (   0.0000000   0.0000000   0.0000000  )
         2           Si  tau(   2) = (   0.2500000   0.2500000   0.2500000  )

     number of k points=     2
                       cart. coord. in units 2pi/alat
        k(    1) = (  -0.2500000   0.2500000   0.2500000), wk =   0.2500000
        k(    2) = (   0.2500000  -0.2500000   0.7500000), wk =   0.7500000

     Dense  grid:     3383 G-vectors     FFT dimensions: (  24,  24,  24)

     Estimated max dynamical RAM per process >       1.98Mb

     Estimated total allocated dynamical RAM >       7.92Mb

     Initial potential from superposition of free atoms

     starting charge    7.99890, renormalised to    8.00000
     Starting wfc are   16 randomized atomic wfcs

     total cpu time spent up to now is        0.1 secs

     per-process dynamical memory:     5.1 Mb

     Self-consistent Calculation

     iteration #  1     ecut=    20.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations =  2.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  7.42E-04,  avg # of iterations =  1.0

     total cpu time spent up to now is        0.2 secs

     total energy              =     -15.73845971 Ry
     Harris-Foulkes estimate   =     -15.75189700 Ry
     estimated scf accuracy    <       0.05917951 Ry

     iteration #  2     ecut=    20.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  7.40E-04,  avg # of iterations =  1.0

     total cpu time spent up to now is        0.2 secs

     total energy              =     -15.74050213 Ry
     Harris-Foulkes estimate   =     -15.74052184 Ry
     estimated scf accuracy    <       0.00285933 Ry

     iteration #  3     ecut=    20.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  3.57E-05,  avg # of iterations =  2.0

     total cpu time spent up to now is        0.2 secs

     total energy              =     -15.74072182 Ry
     Harris-Foulkes estimate   =     -15.74072693 Ry
     estimated scf accuracy    <       0.00005174 Ry

     iteration #  4     ecut=    20.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  6.47E-07,  avg # of iterations =  3.5

     total cpu time spent up to now is        0.2 secs

     total energy              =     -15.74074837 Ry
     Harris-Foulkes estimate   =     -15.74074839 Ry
     estimated scf accuracy    <       0.00000073 Ry

     iteration #  5     ecut=    20.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  9.15E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is        0.3 secs

     total energy              =     -15.74074860 Ry
     Harris-Foulkes estimate   =     -15.74074860 Ry
     estimated scf accuracy    <       0.00000005 Ry

     iteration #  6     ecut=    20.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  5.69E-10,  avg # of iterations =  2.5

     total cpu time spent up to now is        0.3 secs

     total energy              =     -15.74074862 Ry
     Harris-Foulkes estimate   =     -15.74074862 Ry
     estimated scf accuracy    <          4.3E-09 Ry

     iteration #  7     ecut=    20.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  5.39E-11,  avg # of iterations =  2.5

     total cpu time spent up to now is        0.3 secs

     End of self-consistent calculation

          k =-0.2500 0.2500 0.2500 (   417 PWs)   bands (ev):

    -5.0080  -5.0080   2.1223   2.1223   5.2486   5.2486   5.2795   5.2795

          k = 0.2500-0.2500 0.7500 (   420 PWs)   bands (ev):

    -3.1341  -3.1341  -0.3117  -0.3117   2.5528   2.5528   3.8516   3.8516

     highest occupied level (ev):     5.2795

!    total energy              =     -15.74074862 Ry
     Harris-Foulkes estimate   =     -15.74074862 Ry
     estimated scf accuracy    <          5.3E-11 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =       4.58222668 Ry
     hartree contribution      =       1.13610088 Ry
     xc contribution           =      -4.80424163 Ry
     ewald contribution        =     -16.65483455 Ry

     convergence has been achieved in   7 iterations

     Writing output data file Si_pbe.save

     init_run     :      0.06s CPU      0.08s WALL (       1 calls)
     electrons    :      0.20s CPU      0.22s WALL (       1 calls)

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

     Called by electrons:
     c_bands      :      0.13s CPU      0.15s WALL (       8 calls)
     sum_band     :      0.03s CPU      0.03s WALL (       8 calls)
     v_of_rho     :      0.02s CPU      0.03s WALL (       8 calls)
     mix_rho      :      0.02s CPU      0.01s WALL (       8 calls)

     Called by c_bands:
     init_us_2    :      0.00s CPU      0.00s WALL (      34 calls)
     cegterg      :      0.13s CPU      0.15s WALL (      16 calls)

     Called by sum_band:

     Called by *egterg:
     h_psi        :      0.13s CPU      0.13s WALL (      51 calls)
     g_psi        :      0.00s CPU      0.00s WALL (      33 calls)
     cdiaghg      :      0.00s CPU      0.01s WALL (      47 calls)

     Called by h_psi:
     h_psi:pot    :      0.13s CPU      0.13s WALL (      51 calls)
     h_psi:calbec :      0.00s CPU      0.00s WALL (      51 calls)
     vloc_psi     :      0.12s CPU      0.12s WALL (      51 calls)
     add_vuspsi   :      0.00s CPU      0.00s WALL (      51 calls)

     General routines
     calbec       :      0.00s CPU      0.00s WALL (      51 calls)
     fft          :      0.02s CPU      0.03s WALL (     137 calls)
     fftw         :      0.12s CPU      0.13s WALL (    1776 calls)
     davcio       :      0.00s CPU      0.00s WALL (       2 calls)

     Parallel routines
     fft_scatter  :      0.04s CPU      0.04s WALL (    1913 calls)

     PWSCF        :     0.39s CPU         0.42s WALL


   This run was terminated on:  16:28:10   7Dec2016            

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