
     Program PWSCF v.6.2 starts on 23Jan2018 at 10:43:21 

     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);
         "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
          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

     MPI processes distributed on     1 nodes
     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

     IMPORTANT: XC functional enforced from input :
     Exchange-correlation      = PBE ( 1  4  3  4 0 0)
     Any further DFT definition will be discarded
     Please, verify this is what you really want

               file H.pz-vbc.UPF: wavefunction(s)  1S renormalized

     gamma-point specific algorithms are used

     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          78      78     20                  927      927     113
     Max          79      79     22                  932      932     116
     Sum         313     313     85                 3719     3719     459


     Title: 
     Test Silane SiH4 gamma only                                                


     bravais-lattice index     =            2
     lattice parameter (alat)  =      12.0000  a.u.
     unit-cell volume          =     432.0000 (a.u.)^3
     number of atoms/cell      =            5
     number of atomic types    =            2
     number of electrons       =         8.00
     number of Kohn-Sham states=            4
     kinetic-energy cutoff     =      16.0000  Ry
     charge density cutoff     =      64.0000  Ry
     convergence threshold     =      1.0E-08
     mixing beta               =       0.7000
     number of iterations used =            8  plain     mixing
     Exchange-correlation      = PBE ( 1  4  3  4 0 0)

     celldm(1)=  12.000000  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) = (  -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/giannozz/q-e/pseudo/Si.pz-vbc.UPF
     MD5 check sum: 6dfa03ddd5817404712e03e4d12deb78
     Pseudo is Norm-conserving, Zval =  4.0
     Generated by new atomic code, or converted to UPF format
     Using radial grid of  431 points,  2 beta functions with: 
                l(1) =   0
                l(2) =   1

     PseudoPot. # 2 for H  read from file:
     /home/giannozz/q-e/pseudo/H.pz-vbc.UPF
     MD5 check sum: 90becb985b714f09656c73597998d266
     Pseudo is Norm-conserving, Zval =  1.0
     Generated by new atomic code, or converted to UPF format
     Using radial grid of  131 points,  0 beta functions with: 

     atomic species   valence    mass     pseudopotential
        Si             4.00    28.08600     Si( 1.00)
        H              1.00     1.00800     H ( 1.00)

     24 Sym. Ops. (no inversion) found



   Cartesian axes

     site n.     atom                  positions (alat units)
         1           Si  tau(   1) = (   0.0000000   0.0000000   0.0000000  )
         2           H   tau(   2) = (   0.1285307   0.1285307   0.1285307  )
         3           H   tau(   3) = (  -0.1285307  -0.1285307   0.1285307  )
         4           H   tau(   4) = (  -0.1285307   0.1285307  -0.1285307  )
         5           H   tau(   5) = (   0.1285307  -0.1285307  -0.1285307  )

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

     Dense  grid:     1860 G-vectors     FFT dimensions: (  24,  24,  24)

     Estimated max dynamical RAM per process >       0.70 MB

     Estimated total dynamical RAM >       2.79 MB

     Initial potential from superposition of free atoms

     starting charge    7.99940, renormalised to    8.00000
     Starting wfc are    8 randomized atomic wfcs

     total cpu time spent up to now is        0.1 secs

     Self-consistent Calculation

     iteration #  1     ecut=    16.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations =  2.0

     total cpu time spent up to now is        0.1 secs

     total energy              =     -12.09738894 Ry
     Harris-Foulkes estimate   =     -12.25877655 Ry
     estimated scf accuracy    <       0.42607115 Ry

     iteration #  2     ecut=    16.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  5.33E-03,  avg # of iterations =  2.0

     total cpu time spent up to now is        0.1 secs

     total energy              =     -12.12679338 Ry
     Harris-Foulkes estimate   =     -12.13188101 Ry
     estimated scf accuracy    <       0.01752594 Ry

     iteration #  3     ecut=    16.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.19E-04,  avg # of iterations =  1.0

     total cpu time spent up to now is        0.1 secs

     total energy              =     -12.12757544 Ry
     Harris-Foulkes estimate   =     -12.12757863 Ry
     estimated scf accuracy    <       0.00046667 Ry

     iteration #  4     ecut=    16.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  5.83E-06,  avg # of iterations =  2.0

     total cpu time spent up to now is        0.1 secs

     total energy              =     -12.12765977 Ry
     Harris-Foulkes estimate   =     -12.12768624 Ry
     estimated scf accuracy    <       0.00006914 Ry

     iteration #  5     ecut=    16.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  8.64E-07,  avg # of iterations =  2.0

     total cpu time spent up to now is        0.1 secs

     total energy              =     -12.12764838 Ry
     Harris-Foulkes estimate   =     -12.12771011 Ry
     estimated scf accuracy    <       0.00012188 Ry

     iteration #  6     ecut=    16.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  8.64E-07,  avg # of iterations =  2.0

     total cpu time spent up to now is        0.1 secs

     total energy              =     -12.12766733 Ry
     Harris-Foulkes estimate   =     -12.12766736 Ry
     estimated scf accuracy    <       0.00000013 Ry

     iteration #  7     ecut=    16.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.57E-09,  avg # of iterations =  3.0

     total cpu time spent up to now is        0.1 secs

     total energy              =     -12.12766749 Ry
     Harris-Foulkes estimate   =     -12.12766752 Ry
     estimated scf accuracy    <       0.00000009 Ry

     iteration #  8     ecut=    16.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.15E-09,  avg # of iterations =  1.0

     total cpu time spent up to now is        0.1 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (   230 PWs)   bands (ev):

    -9.5591  -2.6823  -2.6823  -2.6823

     highest occupied level (ev):    -2.6823

!    total energy              =     -12.12766749 Ry
     Harris-Foulkes estimate   =     -12.12766749 Ry
     estimated scf accuracy    <          8.3E-09 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =      -3.12997631 Ry
     hartree contribution      =       3.78242638 Ry
     xc contribution           =      -5.43799158 Ry
     ewald contribution        =      -7.34212599 Ry

     convergence has been achieved in   8 iterations

     Writing output data file sih4.save

     init_run     :      0.02s CPU      0.03s WALL (       1 calls)
     electrons    :      0.06s CPU      0.06s WALL (       1 calls)

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

     Called by electrons:
     c_bands      :      0.01s CPU      0.01s WALL (       8 calls)
     sum_band     :      0.00s CPU      0.00s WALL (       8 calls)
     v_of_rho     :      0.04s CPU      0.04s WALL (       9 calls)
     mix_rho      :      0.00s CPU      0.00s WALL (       8 calls)

     Called by c_bands:
     init_us_2    :      0.00s CPU      0.00s WALL (      17 calls)
     regterg      :      0.01s CPU      0.01s WALL (       8 calls)

     Called by sum_band:

     Called by *egterg:
     h_psi        :      0.01s CPU      0.01s 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    :      0.01s CPU      0.01s WALL (      24 calls)
     h_psi:calbec :      0.00s CPU      0.00s WALL (      24 calls)
     vloc_psi     :      0.01s CPU      0.01s WALL (      24 calls)
     add_vuspsi   :      0.00s CPU      0.00s WALL (      24 calls)

     General routines
     calbec       :      0.00s CPU      0.00s WALL (      24 calls)
     fft          :      0.01s CPU      0.01s WALL (      90 calls)
     ffts         :      0.00s CPU      0.00s WALL (       8 calls)
     fftw         :      0.01s CPU      0.01s WALL (     114 calls)

     Parallel routines
     fft_scatt_xy :      0.00s CPU      0.00s WALL (     212 calls)
     fft_scatt_yz :      0.00s CPU      0.01s WALL (     212 calls)

     PWSCF        :     0.12s CPU         0.14s WALL


   This run was terminated on:  10:43:21  23Jan2018            

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