
     Program PWSCF v.6.3rc starts on 18Jun2018 at 10:55:35 

     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     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     331



     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=     4
                       cart. coord. in units 2pi/alat
        k(    1) = (   0.0000000   0.0000000   0.0000000), wk =   0.0740741
        k(    2) = (  -0.3333333   0.3333333  -0.3333333), wk =   0.5925926
        k(    3) = (   0.0000000   0.6666667   0.0000000), wk =   0.4444444
        k(    4) = (   0.6666667  -0.0000000   0.6666667), wk =   0.8888889

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

     Estimated max dynamical RAM per process >       1.52 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        0.1 secs

     total energy              =     -19.05764524 Ry
     Harris-Foulkes estimate   =     -19.21112045 Ry
     estimated scf accuracy    <       0.25937934 Ry

     iteration #  2     ecut=    20.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.24E-03,  avg # of iterations =  2.0

     total cpu time spent up to now is        0.1 secs

     total energy              =     -19.11228353 Ry
     Harris-Foulkes estimate   =     -19.14111704 Ry
     estimated scf accuracy    <       0.05204907 Ry

     iteration #  3     ecut=    20.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  6.51E-04,  avg # of iterations =  2.0

     total cpu time spent up to now is        0.1 secs

     total energy              =     -19.12315636 Ry
     Harris-Foulkes estimate   =     -19.12343422 Ry
     estimated scf accuracy    <       0.00109702 Ry

     iteration #  4     ecut=    20.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.37E-05,  avg # of iterations =  1.8

     total cpu time spent up to now is        0.1 secs

     total energy              =     -19.12324304 Ry
     Harris-Foulkes estimate   =     -19.12325287 Ry
     estimated scf accuracy    <       0.00002148 Ry

     iteration #  5     ecut=    20.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.69E-07,  avg # of iterations =  2.8

     total cpu time spent up to now is        0.2 secs

     total energy              =     -19.12325613 Ry
     Harris-Foulkes estimate   =     -19.12326167 Ry
     estimated scf accuracy    <       0.00001117 Ry

     iteration #  6     ecut=    20.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.40E-07,  avg # of iterations =  2.0

     total cpu time spent up to now is        0.2 secs

     total energy              =     -19.12325770 Ry
     Harris-Foulkes estimate   =     -19.12325776 Ry
     estimated scf accuracy    <       0.00000011 Ry

     iteration #  7     ecut=    20.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.39E-09,  avg # of iterations =  2.8

     total cpu time spent up to now is        0.2 secs

     total energy              =     -19.12325774 Ry
     Harris-Foulkes estimate   =     -19.12325774 Ry
     estimated scf accuracy    <          2.1E-09 Ry

     iteration #  8     ecut=    20.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.63E-11,  avg # of iterations =  2.0

     total cpu time spent up to now is        0.2 secs

     total energy              =     -19.12325774 Ry
     Harris-Foulkes estimate   =     -19.12325774 Ry
     estimated scf accuracy    <          4.3E-10 Ry

     iteration #  9     ecut=    20.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  5.34E-12,  avg # of iterations =  2.0

     total cpu time spent up to now is        0.2 secs

     End of self-consistent calculation

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

    -6.1137  10.0549  10.0549  10.0549

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

    -4.0594   3.2706   8.9660   8.9660

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

    -3.3673   4.4014   6.9874   6.9874

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

    -1.5352   2.4135   3.8193   7.4321

     highest occupied level (ev):    10.0549

!    total energy              =     -19.12325774 Ry
     Harris-Foulkes estimate   =     -19.12325774 Ry
     estimated scf accuracy    <          1.2E-11 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =       5.63859240 Ry
     hartree contribution      =       2.20474291 Ry
     xc contribution           =      -6.03936985 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= -333.33
  -0.00226593   0.00000000   0.00000000       -333.33      0.00      0.00
   0.00000000  -0.00226593   0.00000000          0.00   -333.33      0.00
   0.00000000  -0.00000000  -0.00226593          0.00     -0.00   -333.33


     Writing output data file sic.save/

     init_run     :      0.14s CPU      0.09s WALL (       1 calls)
     electrons    :      0.17s CPU      0.10s WALL (       1 calls)
     forces       :      0.02s CPU      0.01s WALL (       1 calls)
     stress       :      0.04s CPU      0.01s WALL (       1 calls)

     Called by init_run:
     wfcinit      :      0.02s CPU      0.01s WALL (       1 calls)
     potinit      :      0.00s CPU      0.00s WALL (       1 calls)
     hinit0       :      0.12s CPU      0.07s WALL (       1 calls)

     Called by electrons:
     c_bands      :      0.13s CPU      0.07s WALL (       9 calls)
     sum_band     :      0.03s CPU      0.01s WALL (       9 calls)
     v_of_rho     :      0.01s CPU      0.01s WALL (      10 calls)
     mix_rho      :      0.00s CPU      0.00s WALL (       9 calls)

     Called by c_bands:
     init_us_2    :      0.01s CPU      0.00s WALL (      84 calls)
     cegterg      :      0.12s CPU      0.07s WALL (      36 calls)

     Called by sum_band:

     Called by *egterg:
     h_psi        :      0.12s CPU      0.07s WALL (     117 calls)
     g_psi        :      0.00s CPU      0.00s WALL (      77 calls)
     cdiaghg      :      0.02s CPU      0.01s WALL (     113 calls)

     Called by h_psi:
     h_psi:pot    :      0.12s CPU      0.07s WALL (     117 calls)
     h_psi:calbec :      0.00s CPU      0.00s WALL (     117 calls)
     vloc_psi     :      0.12s CPU      0.07s WALL (     117 calls)
     add_vuspsi   :      0.00s CPU      0.00s WALL (     117 calls)

     General routines
     calbec       :      0.00s CPU      0.00s WALL (     137 calls)
     fft          :      0.01s CPU      0.00s WALL (      35 calls)
     ffts         :      0.00s CPU      0.00s WALL (       9 calls)
     fftw         :      0.14s CPU      0.06s WALL (    1092 calls)
     davcio       :      0.00s CPU      0.00s WALL (       4 calls)

     Parallel routines

     PWSCF        :     0.38s CPU         0.23s WALL


   This run was terminated on:  10:55:35  18Jun2018            

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