
     Program PWSCF v.6.6 starts on 21Nov2020 at  0:33:35 

     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
     file H.pbe-vbc.UPF: wavefunction(s)  0S 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        1271    1271    317                68355    68355    8565
     Max        1276    1276    322                68358    68358    8568
     Sum        5097    5097   1281               273425   273425   34265



     bravais-lattice index     =            1
     lattice parameter (alat)  =      20.0000  a.u.
     unit-cell volume          =    8000.0000 (a.u.)^3
     number of atoms/cell      =            5
     number of atomic types    =            2
     number of electrons       =         8.00
     number of Kohn-Sham states=            8
     kinetic-energy cutoff     =      40.0000  Ry
     charge density cutoff     =     160.0000  Ry
     convergence threshold     =      1.0E-08
     mixing beta               =       0.5000
     number of iterations used =            8  plain     mixing
     Exchange-correlation= SLA  PW   PBE  PBE
                           (   1   4   3   4   0   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 H  read from file:
     /home/h05959je/Applications/Quantum_Espresso/latest/q-e/pseudo/H.pbe-vbc.UPF
     MD5 check sum: 65927ac6c32861be1224e6d13a099887
     Pseudo is Norm-conserving, Zval =  1.0
     Generated by new atomic code, or converted to UPF format
     Using radial grid of  325 points,  0 beta functions with: 

     PseudoPot. # 2 for Si read from file:
     /home/h05959je/Applications/Quantum_Espresso/latest/q-e/pseudo/Si.pbe-rrkj.UPF
     MD5 check sum: 8af8e7039d270e0118f3b3651cf51d3d
     Pseudo is Norm-conserving, Zval =  4.0
     Generated by new atomic code, or converted to UPF format
     Using radial grid of  883 points,  3 beta functions with: 
                l(1) =   0
                l(2) =   0
                l(3) =   1

     atomic species   valence    mass     pseudopotential
        H              1.00     1.00000     H ( 1.00)
        Si             4.00    28.00000     Si( 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) = (   0.0813801   0.0813801   0.0813801  )
         3           H   tau(   3) = (  -0.0813801  -0.0813801   0.0813801  )
         4           H   tau(   4) = (  -0.0813801   0.0813801  -0.0813801  )
         5           H   tau(   5) = (   0.0813801  -0.0813801  -0.0813801  )

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

     Dense  grid:   136713 G-vectors     FFT dimensions: (  81,  81,  81)

     Estimated max dynamical RAM per process >      26.96 MB

     Estimated total dynamical RAM >     107.82 MB

     Initial potential from superposition of free atoms

     starting charge    7.99939, renormalised to    8.00000

     negative rho (up, down):  1.088E-03 0.000E+00
     Starting wfcs are    8 randomized atomic wfcs

     total cpu time spent up to now is        0.4 secs

     Self-consistent Calculation

     iteration #  1     ecut=    40.00 Ry     beta= 0.50
     CG style diagonalization
     ethr =  1.00E-02,  avg # of iterations =  3.8

     negative rho (up, down):  5.098E-04 0.000E+00

     total cpu time spent up to now is        0.9 secs

     total energy              =     -12.49969421 Ry
     estimated scf accuracy    <       0.26447220 Ry

     iteration #  2     ecut=    40.00 Ry     beta= 0.50
     CG style diagonalization
     ethr =  3.31E-03,  avg # of iterations =  3.0

     negative rho (up, down):  9.757E-05 0.000E+00

     total cpu time spent up to now is        1.4 secs

     total energy              =     -12.49578462 Ry
     estimated scf accuracy    <       0.04410172 Ry

     iteration #  3     ecut=    40.00 Ry     beta= 0.50
     CG style diagonalization
     ethr =  5.51E-04,  avg # of iterations =  4.4

     negative rho (up, down):  3.952E-05 0.000E+00

     total cpu time spent up to now is        1.9 secs

     total energy              =     -12.50106436 Ry
     estimated scf accuracy    <       0.00023043 Ry

     iteration #  4     ecut=    40.00 Ry     beta= 0.50
     CG style diagonalization
     ethr =  2.88E-06,  avg # of iterations =  6.5

     negative rho (up, down):  1.483E-05 0.000E+00

     total cpu time spent up to now is        2.7 secs

     total energy              =     -12.50154342 Ry
     estimated scf accuracy    <       0.00012972 Ry

     iteration #  5     ecut=    40.00 Ry     beta= 0.50
     CG style diagonalization
     ethr =  1.62E-06,  avg # of iterations =  3.1

     negative rho (up, down):  9.747E-08 0.000E+00

     total cpu time spent up to now is        3.1 secs

     total energy              =     -12.50156119 Ry
     estimated scf accuracy    <       0.00001708 Ry

     iteration #  6     ecut=    40.00 Ry     beta= 0.50
     CG style diagonalization
     ethr =  2.13E-07,  avg # of iterations =  3.0

     total cpu time spent up to now is        3.6 secs

     total energy              =     -12.50156099 Ry
     estimated scf accuracy    <       0.00000256 Ry

     iteration #  7     ecut=    40.00 Ry     beta= 0.50
     CG style diagonalization
     ethr =  3.20E-08,  avg # of iterations =  3.2

     total cpu time spent up to now is        4.1 secs

     total energy              =     -12.50156140 Ry
     estimated scf accuracy    <       0.00000003 Ry

     iteration #  8     ecut=    40.00 Ry     beta= 0.50
     CG style diagonalization
     ethr =  3.66E-10,  avg # of iterations =  3.6

     total cpu time spent up to now is        4.6 secs

     total energy              =     -12.50156144 Ry
     estimated scf accuracy    <       0.00000002 Ry

     iteration #  9     ecut=    40.00 Ry     beta= 0.50
     CG style diagonalization
     ethr =  2.06E-10,  avg # of iterations =  3.2

     total cpu time spent up to now is        5.0 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 ( 17133 PWs)   bands (ev):

   -13.1411  -8.2235  -8.2235  -8.2235  -0.4686   0.2367   0.2367   0.2367

     highest occupied, lowest unoccupied level (ev):    -8.2235   -0.4686

!    total energy              =     -12.50156144 Ry
     estimated scf accuracy    <          1.9E-09 Ry

     The total energy is the sum of the following terms:
     one-electron contribution =     -25.83474374 Ry
     hartree contribution      =      13.43941385 Ry
     xc contribution           =      -5.11522157 Ry
     ewald contribution        =       5.00899002 Ry

     convergence has been achieved in   9 iterations

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

     atom    1 type  2   force =     0.00000000    0.00000000    0.00000000
     atom    2 type  1   force =     0.00144831    0.00144831    0.00144831
     atom    3 type  1   force =    -0.00144831   -0.00144831    0.00144831
     atom    4 type  1   force =    -0.00144831    0.00144831   -0.00144831
     atom    5 type  1   force =     0.00144831   -0.00144831   -0.00144831

     Total force =     0.005017     Total SCF correction =     0.000004

     Writing output data file /home/h05959je/Applications/Quantum_Espresso/latest/q-e/tempdir/SiH4.save/

     init_run     :      0.30s CPU      0.32s WALL (       1 calls)
     electrons    :      4.54s CPU      4.66s WALL (       1 calls)
     forces       :      0.08s CPU      0.09s WALL (       1 calls)

     Called by init_run:
     wfcinit      :      0.06s CPU      0.06s WALL (       1 calls)
     potinit      :      0.17s CPU      0.19s WALL (       1 calls)
     hinit0       :      0.04s CPU      0.04s WALL (       1 calls)

     Called by electrons:
     c_bands      :      2.56s CPU      2.61s WALL (       9 calls)
     sum_band     :      0.46s CPU      0.47s WALL (       9 calls)
     v_of_rho     :      1.37s CPU      1.45s WALL (      10 calls)
     mix_rho      :      0.22s CPU      0.22s WALL (       9 calls)

     Called by c_bands:
     init_us_2    :      0.02s CPU      0.02s WALL (      19 calls)
     rcgdiagg     :      2.21s CPU      2.24s WALL (       9 calls)
     wfcrot       :      0.40s CPU      0.41s WALL (       9 calls)

     Called by *cgdiagg:
     h_psi        :      2.50s CPU      2.54s WALL (     216 calls)

     Called by h_psi:
     h_psi:calbec :      0.05s CPU      0.05s WALL (     216 calls)
     vloc_psi     :      2.42s CPU      2.46s WALL (     216 calls)
     add_vuspsi   :      0.02s CPU      0.02s WALL (     216 calls)
     hs_1psi      :      2.12s CPU      2.15s WALL (     207 calls)
     s_1psi       :      0.02s CPU      0.02s WALL (     207 calls)

     General routines
     calbec       :      0.06s CPU      0.06s WALL (     427 calls)
     fft          :      0.80s CPU      0.84s WALL (      81 calls)
     ffts         :      0.11s CPU      0.11s WALL (       9 calls)
     fftw         :      2.15s CPU      2.18s WALL (     522 calls)

     Parallel routines
     fft_scatt_xy :      0.56s CPU      0.57s WALL (     612 calls)
     fft_scatt_yz :      0.51s CPU      0.54s WALL (     612 calls)

     PWSCF        :      4.96s CPU      5.11s WALL


   This run was terminated on:   0:33:40  21Nov2020            

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