
     Program PWSCF v.6.3rc starts on 18Jun2018 at 10:54:22 

     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.UPF: wavefunction(s)  3d 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         187     187     61                 1687     1687     339



     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     =      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  PZ   NOGX NOGC ( 1  1  0  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:
     ./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 C  read from file:
     ./C.UPF
     MD5 check sum: 4781e8ce5ee01a432381f51d0ea25c53
     Pseudo is Norm-conserving, Zval =  4.0
     Generated by new atomic code, or converted to UPF format
     Using radial grid of  461 points,  2 beta functions with: 
                l(1) =   0
                l(2) =   1

     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=    16
                       cart. coord. in units 2pi/alat
        k(    1) = (   0.0000000   0.0000000   0.0000000), wk =   0.0092593
        k(    2) = (  -0.1666667   0.1666667  -0.1666667), wk =   0.0740741
        k(    3) = (  -0.3333333   0.3333333  -0.3333333), wk =   0.0740741
        k(    4) = (   0.5000000  -0.5000000   0.5000000), wk =   0.0370370
        k(    5) = (   0.0000000   0.3333333   0.0000000), wk =   0.0555556
        k(    6) = (  -0.1666667   0.5000000  -0.1666667), wk =   0.2222222
        k(    7) = (   0.6666667  -0.3333333   0.6666667), wk =   0.2222222
        k(    8) = (   0.5000000  -0.1666667   0.5000000), wk =   0.2222222
        k(    9) = (   0.3333333   0.0000000   0.3333333), wk =   0.1111111
        k(   10) = (   0.0000000   0.6666667   0.0000000), wk =   0.0555556
        k(   11) = (   0.8333333  -0.1666667   0.8333333), wk =   0.2222222
        k(   12) = (   0.6666667  -0.0000000   0.6666667), wk =   0.1111111
        k(   13) = (   0.0000000  -1.0000000   0.0000000), wk =   0.0277778
        k(   14) = (   0.6666667  -0.3333333   1.0000000), wk =   0.2222222
        k(   15) = (   0.5000000  -0.1666667   0.8333333), wk =   0.2222222
        k(   16) = (  -0.3333333  -1.0000000   0.0000000), wk =   0.1111111

     Dense  grid:     1687 G-vectors     FFT dimensions: (  18,  18,  18)

     Estimated max dynamical RAM per process >       1.67 MB

     Initial potential from superposition of free atoms

     starting charge    7.99947, renormalised to    8.00000
     Starting wfcs are   13 randomized atomic wfcs

     total cpu time spent up to now is        0.1 secs

     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

     total cpu time spent up to now is        0.2 secs

     total energy              =     -19.10553258 Ry
     Harris-Foulkes estimate   =     -19.23503726 Ry
     estimated scf accuracy    <       0.22181939 Ry

     iteration #  2     ecut=    20.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.77E-03,  avg # of iterations =  2.0

     total cpu time spent up to now is        0.2 secs

     total energy              =     -19.15186558 Ry
     Harris-Foulkes estimate   =     -19.17802147 Ry
     estimated scf accuracy    <       0.04715977 Ry

     iteration #  3     ecut=    20.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  5.89E-04,  avg # of iterations =  2.0

     total cpu time spent up to now is        0.2 secs

     total energy              =     -19.16187009 Ry
     Harris-Foulkes estimate   =     -19.16210508 Ry
     estimated scf accuracy    <       0.00092563 Ry

     iteration #  4     ecut=    20.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.16E-05,  avg # of iterations =  1.8

     total cpu time spent up to now is        0.3 secs

     total energy              =     -19.16195266 Ry
     Harris-Foulkes estimate   =     -19.16196214 Ry
     estimated scf accuracy    <       0.00002122 Ry

     iteration #  5     ecut=    20.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.65E-07,  avg # of iterations =  2.9

     total cpu time spent up to now is        0.3 secs

     total energy              =     -19.16196316 Ry
     Harris-Foulkes estimate   =     -19.16196679 Ry
     estimated scf accuracy    <       0.00000714 Ry

     iteration #  6     ecut=    20.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  8.93E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is        0.4 secs

     total energy              =     -19.16196429 Ry
     Harris-Foulkes estimate   =     -19.16196431 Ry
     estimated scf accuracy    <       0.00000003 Ry

     iteration #  7     ecut=    20.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.54E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is        0.4 secs

     total energy              =     -19.16196431 Ry
     Harris-Foulkes estimate   =     -19.16196432 Ry
     estimated scf accuracy    <       0.00000001 Ry

     iteration #  8     ecut=    20.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.36E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is        0.4 secs

     total energy              =     -19.16196431 Ry
     Harris-Foulkes estimate   =     -19.16196431 Ry
     estimated scf accuracy    <          2.8E-10 Ry

     iteration #  9     ecut=    20.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.49E-12,  avg # of iterations =  2.5

     total cpu time spent up to now is        0.5 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (   181 PWs)   bands (ev):

    -6.2082   9.8892   9.8892   9.8892

          k =-0.1667 0.1667-0.1667 (   205 PWs)   bands (ev):

    -5.6891   7.1345   9.3845   9.3845

          k =-0.3333 0.3333-0.3333 (   205 PWs)   bands (ev):

    -4.1691   3.1761   8.8154   8.8154

          k = 0.5000-0.5000 0.5000 (   210 PWs)   bands (ev):

    -2.7152   0.8133   8.5673   8.5673

          k = 0.0000 0.3333 0.0000 (   202 PWs)   bands (ev):

    -5.5065   7.7293   8.5626   8.5626

          k =-0.1667 0.5000-0.1667 (   214 PWs)   bands (ev):

    -4.3147   4.5926   7.7269   7.7984

          k = 0.6667-0.3333 0.6667 (   217 PWs)   bands (ev):

    -2.5742   1.5656   6.6972   7.7758

          k = 0.5000-0.1667 0.5000 (   211 PWs)   bands (ev):

    -3.1204   2.4094   6.2765   8.4268

          k = 0.3333 0.0000 0.3333 (   208 PWs)   bands (ev):

    -4.8202   5.5048   7.0855   9.3058

          k = 0.0000 0.6667 0.0000 (   218 PWs)   bands (ev):

    -3.4822   4.2747   6.8678   6.8678

          k = 0.8333-0.1667 0.8333 (   209 PWs)   bands (ev):

    -1.9574   2.5190   5.0998   6.7254

          k = 0.6667-0.0000 0.6667 (   220 PWs)   bands (ev):

    -1.6867   2.3345   3.7420   7.3048

          k = 0.0000-1.0000 0.0000 (   222 PWs)   bands (ev):

    -1.3336   1.5869   6.2507   6.2507

          k = 0.6667-0.3333 1.0000 (   210 PWs)   bands (ev):

    -2.9082   3.3935   5.3508   7.0902

          k = 0.5000-0.1667 0.8333 (   212 PWs)   bands (ev):

    -1.6632   2.0029   4.7022   6.3640

          k =-0.3333-1.0000 0.0000 (   208 PWs)   bands (ev):

    -1.1510   2.1310   4.9405   5.0314

     highest occupied level (ev):     9.8892

!    total energy              =     -19.16196431 Ry
     Harris-Foulkes estimate   =     -19.16196431 Ry
     estimated scf accuracy    <          4.0E-13 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =       5.65210957 Ry
     hartree contribution      =       2.12870229 Ry
     xc contribution           =      -6.01555297 Ry
     ewald contribution        =     -20.92722320 Ry

     convergence has been achieved in   9 iterations

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

     atom    1 type  1   force =     0.00000000    0.00000000    0.00000000
     atom    2 type  2   force =     0.00000000    0.00000000    0.00000000

     Total force =     0.000000     Total SCF correction =     0.000000


     Computing stress (Cartesian axis) and pressure

          total   stress  (Ry/bohr**3)                   (kbar)     P= -338.44
  -0.00230068  -0.00000000   0.00000000       -338.44     -0.00      0.00
  -0.00000000  -0.00230068  -0.00000000         -0.00   -338.44     -0.00
  -0.00000000  -0.00000000  -0.00230068         -0.00     -0.00   -338.44


     Writing output data file sic.save/

     init_run     :      0.15s CPU      0.12s WALL (       1 calls)
     electrons    :      0.67s CPU      0.35s WALL (       1 calls)
     forces       :      0.02s CPU      0.01s WALL (       1 calls)
     stress       :      0.04s CPU      0.03s WALL (       1 calls)

     Called by init_run:
     wfcinit      :      0.06s CPU      0.04s WALL (       1 calls)
     potinit      :      0.00s CPU      0.00s WALL (       1 calls)
     hinit0       :      0.09s CPU      0.07s WALL (       1 calls)

     Called by electrons:
     c_bands      :      0.56s CPU      0.29s WALL (       9 calls)
     sum_band     :      0.09s CPU      0.05s WALL (       9 calls)
     v_of_rho     :      0.01s CPU      0.01s WALL (      10 calls)
     mix_rho      :      0.01s CPU      0.00s WALL (       9 calls)

     Called by c_bands:
     init_us_2    :      0.03s CPU      0.02s WALL (     336 calls)
     cegterg      :      0.54s CPU      0.28s WALL (     144 calls)

     Called by sum_band:

     Called by *egterg:
     h_psi        :      0.52s CPU      0.27s WALL (     483 calls)
     g_psi        :      0.01s CPU      0.00s WALL (     323 calls)
     cdiaghg      :      0.03s CPU      0.02s WALL (     467 calls)

     Called by h_psi:
     h_psi:pot    :      0.51s CPU      0.27s WALL (     483 calls)
     h_psi:calbec :      0.02s CPU      0.01s WALL (     483 calls)
     vloc_psi     :      0.48s CPU      0.25s WALL (     483 calls)
     add_vuspsi   :      0.01s CPU      0.00s WALL (     483 calls)

     General routines
     calbec       :      0.01s CPU      0.01s WALL (     563 calls)
     fft          :      0.02s CPU      0.00s WALL (      35 calls)
     ffts         :      0.00s CPU      0.00s WALL (       9 calls)
     fftw         :      0.50s CPU      0.25s WALL (    4486 calls)

     Parallel routines

     PWSCF        :     0.90s CPU         0.52s WALL


   This run was terminated on:  10:54:22  18Jun2018            

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