
     Program PWSCF v.5.4.0 (svn rev. 12493) starts on 21Jun2016 at 12:24: 5 

     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);
          URL http://www.quantum-espresso.org", 
     in publications or presentations arising from this work. More details at
     http://www.quantum-espresso.org/quote

           HOST :    @host@
           ARCH :    x86_64
             CC :    cc
            CPP :    cpp
            F90 :    mpif90
            F77 :    gfortran
         DFLAGS :    -D__GFORTRAN -D__STD_F95 -D__FFTW -D__MPI -D__PARA
      BLAS LIBS :    /home/sponce/program/espresso/BLAS/blas.a
    LAPACK LIBS :    /home/sponce/program/espresso/lapack-3.2/lapack.a
       FFT LIBS :    
      MASS LIBS :    

     Parallel version (MPI), running on     1 processors
     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         559     559    169                 8801     8801    1471



     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     =      60.0000  Ry
     charge density cutoff     =     240.0000  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  Methfessel-Paxton smearing, width (Ry)=  0.0200
                       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:     8801 G-vectors     FFT dimensions: (  30,  30,  30)

     Largest allocated arrays     est. size (Mb)     dimensions
        Kohn-Sham Wavefunctions         0.07 Mb     (    1113,    4)
        NL pseudopotentials             0.14 Mb     (    1113,    8)
        Each V/rho on FFT grid          0.41 Mb     (   27000)
        Each G-vector array             0.07 Mb     (    8801)
        G-vector shells                 0.00 Mb     (     140)
     Largest temporary arrays     est. size (Mb)     dimensions
        Auxiliary wavefunctions         0.27 Mb     (    1113,   16)
        Each subspace H/S matrix        0.00 Mb     (      16,   16)
        Each <psi_i|beta_j> matrix      0.00 Mb     (       8,    4)
        Arrays for rho mixing           3.30 Mb     (   27000,    8)

     Initial potential from superposition of free atoms

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

     total cpu time spent up to now is        0.6 secs

     per-process dynamical memory:     9.0 Mb

     Self-consistent Calculation

     iteration #  1     ecut=    60.00 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        1.0 secs

     total energy              =     -19.25222141 Ry
     Harris-Foulkes estimate   =     -19.53809509 Ry
     estimated scf accuracy    <       0.42803172 Ry

     iteration #  2     ecut=    60.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  5.35E-03,  avg # of iterations =  2.0

     total cpu time spent up to now is        1.5 secs

     total energy              =     -19.36740874 Ry
     Harris-Foulkes estimate   =     -19.45280451 Ry
     estimated scf accuracy    <       0.16176885 Ry

     iteration #  3     ecut=    60.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.02E-03,  avg # of iterations =  2.0

     total cpu time spent up to now is        1.9 secs

     total energy              =     -19.39871428 Ry
     Harris-Foulkes estimate   =     -19.39882329 Ry
     estimated scf accuracy    <       0.00078165 Ry

     iteration #  4     ecut=    60.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  9.77E-06,  avg # of iterations =  2.4

     total cpu time spent up to now is        2.4 secs

     total energy              =     -19.39891314 Ry
     Harris-Foulkes estimate   =     -19.39893639 Ry
     estimated scf accuracy    <       0.00004784 Ry

     iteration #  5     ecut=    60.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  5.98E-07,  avg # of iterations =  2.0

     total cpu time spent up to now is        2.8 secs

     total energy              =     -19.39892200 Ry
     Harris-Foulkes estimate   =     -19.39892202 Ry
     estimated scf accuracy    <       0.00000015 Ry

     iteration #  6     ecut=    60.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.91E-09,  avg # of iterations =  2.2

     total cpu time spent up to now is        3.3 secs

     total energy              =     -19.39892211 Ry
     Harris-Foulkes estimate   =     -19.39892211 Ry
     estimated scf accuracy    <          5.3E-09 Ry

     iteration #  7     ecut=    60.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  6.68E-11,  avg # of iterations =  2.2

     total cpu time spent up to now is        3.7 secs

     total energy              =     -19.39892211 Ry
     Harris-Foulkes estimate   =     -19.39892211 Ry
     estimated scf accuracy    <          5.8E-10 Ry

     iteration #  8     ecut=    60.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  7.22E-12,  avg # of iterations =  2.1

     total cpu time spent up to now is        4.2 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  1067 PWs)   bands (ev):

    -6.0513   9.2489   9.2489   9.2489

          k =-0.1667 0.1667-0.1667 (  1092 PWs)   bands (ev):

    -5.5101   6.9101   8.9154   8.9154

          k =-0.3333 0.3333-0.3333 (  1089 PWs)   bands (ev):

    -3.9706   3.1077   8.3969   8.3969

          k = 0.5000-0.5000 0.5000 (  1104 PWs)   bands (ev):

    -2.4249   0.7032   8.1867   8.1867

          k = 0.0000 0.3333 0.0000 (  1094 PWs)   bands (ev):

    -5.3294   7.5099   8.1345   8.1345

          k =-0.1667 0.5000-0.1667 (  1089 PWs)   bands (ev):

    -4.1135   4.5224   7.4559   7.4964

          k = 0.6667-0.3333 0.6667 (  1095 PWs)   bands (ev):

    -2.2920   1.4868   6.4821   7.4856

          k = 0.5000-0.1667 0.5000 (  1095 PWs)   bands (ev):

    -2.8842   2.3484   6.0497   8.0871

          k = 0.3333 0.0000 0.3333 (  1089 PWs)   bands (ev):

    -4.6298   5.3983   6.8027   8.8651

          k = 0.0000 0.6667 0.0000 (  1082 PWs)   bands (ev):

    -3.2593   4.2706   6.6272   6.6272

          k = 0.8333-0.1667 0.8333 (  1100 PWs)   bands (ev):

    -1.6705   2.4506   4.8857   6.4564

          k = 0.6667-0.0000 0.6667 (  1113 PWs)   bands (ev):

    -1.3443   2.2370   3.5914   7.0624

          k = 0.0000-1.0000 0.0000 (  1106 PWs)   bands (ev):

    -0.9501   1.4669   6.0455   6.0455

          k = 0.6667-0.3333 1.0000 (  1094 PWs)   bands (ev):

    -2.6725   3.3576   5.1325   6.8174

          k = 0.5000-0.1667 0.8333 (  1098 PWs)   bands (ev):

    -1.3242   1.8821   4.5356   6.1101

          k =-0.3333-1.0000 0.0000 (  1098 PWs)   bands (ev):

    -0.7676   1.9789   4.7215   4.8414

     the Fermi energy is     9.3777 ev

!    total energy              =     -19.39892211 Ry
     Harris-Foulkes estimate   =     -19.39892211 Ry
     estimated scf accuracy    <          4.1E-11 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =       5.26271911 Ry
     hartree contribution      =       2.32350095 Ry
     xc contribution           =      -6.05805069 Ry
     ewald contribution        =     -20.92722319 Ry
     smearing contrib. (-TS)   =       0.00013171 Ry

     convergence has been achieved in   8 iterations

     Forces acting on atoms (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


     entering subroutine stress ...

          total   stress  (Ry/bohr**3)                   (kbar)     P=  -31.23
  -0.00021230  -0.00000000  -0.00000000        -31.23     -0.00     -0.00
  -0.00000000  -0.00021230  -0.00000000         -0.00    -31.23     -0.00
   0.00000000   0.00000000  -0.00021230          0.00      0.00    -31.23


     Writing output data file sic.save

     init_run     :      1.11s CPU      0.56s WALL (       1 calls)
     electrons    :      7.16s CPU      3.60s WALL (       1 calls)
     forces       :      0.08s CPU      0.04s WALL (       1 calls)
     stress       :      0.24s CPU      0.12s WALL (       1 calls)

     Called by init_run:
     wfcinit      :      0.84s CPU      0.42s WALL (       1 calls)
     potinit      :      0.02s CPU      0.01s WALL (       1 calls)

     Called by electrons:
     c_bands      :      5.94s CPU      2.98s WALL (       8 calls)
     sum_band     :      1.11s CPU      0.56s WALL (       8 calls)
     v_of_rho     :      0.07s CPU      0.04s WALL (       9 calls)
     mix_rho      :      0.04s CPU      0.02s WALL (       8 calls)

     Called by c_bands:
     init_us_2    :      0.24s CPU      0.12s WALL (     304 calls)
     cegterg      :      5.74s CPU      2.88s WALL (     128 calls)

     Called by sum_band:

     Called by *egterg:
     h_psi        :      6.26s CPU      3.14s WALL (     417 calls)
     g_psi        :      0.05s CPU      0.02s WALL (     273 calls)
     cdiaghg      :      0.02s CPU      0.01s WALL (     401 calls)

     Called by h_psi:
     add_vuspsi   :      0.04s CPU      0.02s WALL (     417 calls)

     General routines
     calbec       :      0.05s CPU      0.02s WALL (     497 calls)
     fft          :      0.10s CPU      0.05s WALL (      40 calls)
     fftw         :      6.60s CPU      3.29s WALL (    3980 calls)
     davcio       :      0.00s CPU      0.00s WALL (      16 calls)

     Parallel routines
     fft_scatter  :      0.17s CPU      0.12s WALL (    4020 calls)

     PWSCF        :     8.74s CPU         4.42s WALL


   This run was terminated on:  12:24: 9  21Jun2016            

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