
     Program PWSCF v.6.4.1 starts on 18Jul2019 at 11:28:22 

     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     1 processors

     MPI processes distributed on     1 nodes
     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 C.pbe-rrkjus.UPF: wavefunction(s)  2S 2P renormalized

     Subspace diagonalization in iterative solution of the eigenvalue problem:
     a serial algorithm will be used


     G-vector sticks info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Sum         283     283     91                 3119     3119     609



     bravais-lattice index     =            2
     lattice parameter (alat)  =       8.2370  a.u.
     unit-cell volume          =     139.7163 (a.u.)^3
     number of atoms/cell      =            2
     number of atomic types    =            2
     number of electrons       =         8.00
     number of Kohn-Sham states=            4
     kinetic-energy cutoff     =      30.0000  Ry
     charge density cutoff     =     120.0000  Ry
     convergence threshold     =      1.0E-10
     mixing beta               =       0.7000
     number of iterations used =            8  plain     mixing
     Exchange-correlation= SLA PW PBE PBE
                           (   1   4   3   4   0   0   0)

     celldm(1)=   8.237000  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:
     ../../pseudo/Si.pbe-nl-rrkjus_psl.1.0.0.UPF
     MD5 check sum: 78279d3766ecb5dbdc0623f3e93c9a23
     Pseudo is Ultrasoft + core correction, Zval =  4.0
     Generated using "atomic" code by A. Dal Corso v.6.3
     Using radial grid of 1141 points,  4 beta functions with: 
                l(1) =   0
                l(2) =   0
                l(3) =   1
                l(4) =   1
     Q(r) pseudized with 0 coefficients 


     PseudoPot. # 2 for C  read from file:
     ../../pseudo/C.pbe-rrkjus.UPF
     MD5 check sum: c9ac5a99bc85b198593446162950cd17
     Pseudo is Ultrasoft, Zval =  4.0
     Generated by new atomic code, or converted to UPF format
     Using radial grid of  627 points,  4 beta functions with: 
                l(1) =   0
                l(2) =   0
                l(3) =   1
                l(4) =   1
     Q(r) pseudized with 0 coefficients 


     atomic species   valence    mass     pseudopotential
        Si             4.00    28.08550     Si( 1.00)
        C              4.00    12.01078     C ( 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           C   tau(   2) = (   0.2500000   0.2500000   0.2500000  )

     number of k points=     8
                       cart. coord. in units 2pi/alat
        k(    1) = (   0.0000000   0.0000000   0.0000000), wk =   0.0312500
        k(    2) = (  -0.2500000   0.2500000  -0.2500000), wk =   0.2500000
        k(    3) = (   0.5000000  -0.5000000   0.5000000), wk =   0.1250000
        k(    4) = (   0.0000000   0.5000000   0.0000000), wk =   0.1875000
        k(    5) = (   0.7500000  -0.2500000   0.7500000), wk =   0.7500000
        k(    6) = (   0.5000000   0.0000000   0.5000000), wk =   0.3750000
        k(    7) = (   0.0000000  -1.0000000   0.0000000), wk =   0.0937500
        k(    8) = (  -0.5000000  -1.0000000   0.0000000), wk =   0.1875000

     Dense  grid:     3119 G-vectors     FFT dimensions: (  24,  24,  24)

     Estimated max dynamical RAM per process >       5.40 MB

     Check: negative core charge=   -0.000002

     Initial potential from superposition of free atoms

     starting charge    7.99939, renormalised to    8.00000
     Starting wfcs are    8 randomized atomic wfcs

     total cpu time spent up to now is        0.5 secs

     Self-consistent Calculation

     iteration #  1     ecut=    30.00 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        0.6 secs

     total energy              =     -21.48329643 Ry
     Harris-Foulkes estimate   =     -21.77304394 Ry
     estimated scf accuracy    <       0.44286148 Ry

     iteration #  2     ecut=    30.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  5.54E-03,  avg # of iterations =  2.1

     total cpu time spent up to now is        0.6 secs

     total energy              =     -21.60591440 Ry
     Harris-Foulkes estimate   =     -21.68347279 Ry
     estimated scf accuracy    <       0.14835687 Ry

     iteration #  3     ecut=    30.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.85E-03,  avg # of iterations =  2.0

     total cpu time spent up to now is        0.6 secs

     total energy              =     -21.63339442 Ry
     Harris-Foulkes estimate   =     -21.63361364 Ry
     estimated scf accuracy    <       0.00130047 Ry

     iteration #  4     ecut=    30.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.63E-05,  avg # of iterations =  3.0

     total cpu time spent up to now is        0.7 secs

     total energy              =     -21.63397367 Ry
     Harris-Foulkes estimate   =     -21.63411453 Ry
     estimated scf accuracy    <       0.00042434 Ry

     iteration #  5     ecut=    30.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  5.30E-06,  avg # of iterations =  1.0

     total cpu time spent up to now is        0.7 secs

     total energy              =     -21.63392788 Ry
     Harris-Foulkes estimate   =     -21.63399441 Ry
     estimated scf accuracy    <       0.00011765 Ry

     iteration #  6     ecut=    30.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.47E-06,  avg # of iterations =  2.1

     total cpu time spent up to now is        0.8 secs

     total energy              =     -21.63396631 Ry
     Harris-Foulkes estimate   =     -21.63397103 Ry
     estimated scf accuracy    <       0.00001150 Ry

     iteration #  7     ecut=    30.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.44E-07,  avg # of iterations =  2.0

     total cpu time spent up to now is        0.8 secs

     total energy              =     -21.63396754 Ry
     Harris-Foulkes estimate   =     -21.63396782 Ry
     estimated scf accuracy    <       0.00000091 Ry

     iteration #  8     ecut=    30.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.13E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is        0.8 secs

     total energy              =     -21.63396764 Ry
     Harris-Foulkes estimate   =     -21.63396768 Ry
     estimated scf accuracy    <       0.00000008 Ry

     iteration #  9     ecut=    30.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.01E-09,  avg # of iterations =  2.5

     total cpu time spent up to now is        0.9 secs

     total energy              =     -21.63396767 Ry
     Harris-Foulkes estimate   =     -21.63396768 Ry
     estimated scf accuracy    <       0.00000001 Ry

     iteration # 10     ecut=    30.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.28E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is        0.9 secs

     total energy              =     -21.63396767 Ry
     Harris-Foulkes estimate   =     -21.63396767 Ry
     estimated scf accuracy    <          1.1E-09 Ry

     iteration # 11     ecut=    30.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.38E-11,  avg # of iterations =  2.4

     total cpu time spent up to now is        0.9 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (   387 PWs)   bands (ev):

    -5.8991   9.5160   9.5160   9.5160

          k =-0.2500 0.2500-0.2500 (   380 PWs)   bands (ev):

    -4.7019   5.2106   8.9035   8.9035

          k = 0.5000-0.5000 0.5000 (   392 PWs)   bands (ev):

    -2.3179   0.9478   8.4534   8.4534

          k = 0.0000 0.5000 0.0000 (   375 PWs)   bands (ev):

    -4.2994   6.1699   7.5680   7.5680

          k = 0.7500-0.2500 0.7500 (   390 PWs)   bands (ev):

    -1.9365   2.4313   5.5403   7.1904

          k = 0.5000 0.0000 0.5000 (   399 PWs)   bands (ev):

    -2.8677   3.5595   5.1536   8.3214

          k = 0.0000-1.0000 0.0000 (   388 PWs)   bands (ev):

    -0.8572   1.6897   6.3077   6.3077

          k =-0.5000-1.0000 0.0000 (   396 PWs)   bands (ev):

    -0.6219   2.4618   4.5064   4.7964

     highest occupied level (ev):     9.5160

!    total energy              =     -21.63396767 Ry
     Harris-Foulkes estimate   =     -21.63396767 Ry
     estimated scf accuracy    <          8.4E-11 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =       5.55779227 Ry
     hartree contribution      =       2.35753432 Ry
     xc contribution           =      -8.62207103 Ry
     ewald contribution        =     -20.92722324 Ry

     convergence has been achieved in  11 iterations

     Writing output data file sic.save/

     init_run     :      0.22s CPU      0.22s WALL (       1 calls)
     electrons    :      0.41s CPU      0.41s 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)
     hinit0       :      0.19s CPU      0.19s WALL (       1 calls)

     Called by electrons:
     c_bands      :      0.25s CPU      0.25s WALL (      11 calls)
     sum_band     :      0.07s CPU      0.07s WALL (      11 calls)
     v_of_rho     :      0.07s CPU      0.07s WALL (      12 calls)
     newd         :      0.02s CPU      0.02s WALL (      12 calls)
     mix_rho      :      0.00s CPU      0.00s WALL (      11 calls)

     Called by c_bands:
     init_us_2    :      0.01s CPU      0.01s WALL (     184 calls)
     cegterg      :      0.24s CPU      0.24s WALL (      88 calls)

     Called by sum_band:
     sum_band:bec :      0.00s CPU      0.00s WALL (      88 calls)
     addusdens    :      0.02s CPU      0.02s WALL (      11 calls)

     Called by *egterg:
     h_psi        :      0.23s CPU      0.23s WALL (     281 calls)
     s_psi        :      0.00s CPU      0.00s WALL (     281 calls)
     g_psi        :      0.00s CPU      0.00s WALL (     185 calls)
     cdiaghg      :      0.01s CPU      0.01s WALL (     273 calls)

     Called by h_psi:
     h_psi:pot    :      0.23s CPU      0.23s WALL (     281 calls)
     h_psi:calbec :      0.01s CPU      0.01s WALL (     281 calls)
     vloc_psi     :      0.21s CPU      0.21s WALL (     281 calls)
     add_vuspsi   :      0.00s CPU      0.00s WALL (     281 calls)

     General routines
     calbec       :      0.01s CPU      0.01s WALL (     369 calls)
     fft          :      0.02s CPU      0.02s WALL (     132 calls)
     ffts         :      0.00s CPU      0.00s WALL (      11 calls)
     fftw         :      0.23s CPU      0.23s WALL (    2504 calls)

     Parallel routines

     PWSCF        :      0.95s CPU      0.95s WALL


   This run was terminated on:  11:28:23  18Jul2019            

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