
     Program PWSCF v.6.1 (svn rev. 13715) starts on  9Aug2017 at 15: 8:12 

     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

     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

     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         583     583    187                 9257     9257    1639



     bravais-lattice index     =            2
     lattice parameter (alat)  =      10.2620  a.u.
     unit-cell volume          =     270.1693 (a.u.)^3
     number of atoms/cell      =            2
     number of atomic types    =            1
     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-13
     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)=  10.262000  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

     atomic species   valence    mass     pseudopotential
        Si             4.00    28.08550     Si( 1.00)

     24 Sym. Ops. (no inversion) found
          (note: 24 additional sym.ops. were found but ignored
           their fractional translations are incommensurate with FFT grid)


   Cartesian axes

     site n.     atom                  positions (alat units)
         1           Si  tau(   1) = (   0.0000000   0.0000000   0.0000000  )
         2           Si  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:     9257 G-vectors     FFT dimensions: (  30,  30,  30)

     Estimated max dynamical RAM per process >       9.56 MB

     Initial potential from superposition of free atoms

     starting charge    7.99901, renormalised to    8.00000
     Starting wfc are    8 randomized atomic wfcs

     total cpu time spent up to now is        0.2 secs

     Self-consistent Calculation

     iteration #  1     ecut=    40.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations =  3.4

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  7.91E-04,  avg # of iterations =  1.3

     total cpu time spent up to now is        0.9 secs

     total energy              =     -15.84753720 Ry
     Harris-Foulkes estimate   =     -15.86844426 Ry
     estimated scf accuracy    <       0.06195136 Ry

     iteration #  2     ecut=    40.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  7.74E-04,  avg # of iterations =  1.1

     total cpu time spent up to now is        1.1 secs

     total energy              =     -15.85112932 Ry
     Harris-Foulkes estimate   =     -15.85135569 Ry
     estimated scf accuracy    <       0.00187577 Ry

     iteration #  3     ecut=    40.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.34E-05,  avg # of iterations =  2.2

     total cpu time spent up to now is        1.4 secs

     total energy              =     -15.85123193 Ry
     Harris-Foulkes estimate   =     -15.85123614 Ry
     estimated scf accuracy    <       0.00005246 Ry

     iteration #  4     ecut=    40.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  6.56E-07,  avg # of iterations =  2.5

     total cpu time spent up to now is        1.8 secs

     total energy              =     -15.85124150 Ry
     Harris-Foulkes estimate   =     -15.85124137 Ry
     estimated scf accuracy    <       0.00000014 Ry

     iteration #  5     ecut=    40.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.75E-09,  avg # of iterations =  2.7

     total cpu time spent up to now is        2.1 secs

     total energy              =     -15.85124169 Ry
     Harris-Foulkes estimate   =     -15.85124167 Ry
     estimated scf accuracy    <          8.0E-09 Ry

     iteration #  6     ecut=    40.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is        2.4 secs

     total energy              =     -15.85124169 Ry
     Harris-Foulkes estimate   =     -15.85124169 Ry
     estimated scf accuracy    <          4.4E-10 Ry

     iteration #  7     ecut=    40.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  5.53E-12,  avg # of iterations =  2.0

     total cpu time spent up to now is        2.7 secs

     total energy              =     -15.85124169 Ry
     Harris-Foulkes estimate   =     -15.85124169 Ry
     estimated scf accuracy    <          2.5E-12 Ry

     iteration #  8     ecut=    40.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-13,  avg # of iterations =  1.7

     total cpu time spent up to now is        3.0 secs

     total energy              =     -15.85124169 Ry
     Harris-Foulkes estimate   =     -15.85124169 Ry
     estimated scf accuracy    <          7.7E-13 Ry

     iteration #  9     ecut=    40.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-13,  avg # of iterations =  1.0

     total cpu time spent up to now is        3.3 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  1139 PWs)   bands (ev):

    -5.8814   6.0470   6.0470   6.0470   8.6048   8.6048   8.6048   9.3145

          k =-0.1667 0.1667-0.1667 (  1167 PWs)   bands (ev):

    -5.5199   3.6703   5.5970   5.5970   8.3563   9.2492   9.2492  11.3820

          k =-0.3333 0.3333-0.3333 (  1149 PWs)   bands (ev):

    -4.5013   0.7171   5.0470   5.0470   7.7621   9.5459   9.5459  13.7562

          k = 0.5000-0.5000 0.5000 (  1158 PWs)   bands (ev):

    -3.5360  -0.9288   4.8487   4.8487   7.5376   9.3798   9.3798  13.6049

          k = 0.0000 0.3333 0.0000 (  1162 PWs)   bands (ev):

    -5.3970   4.0220   4.8533   4.8533   7.7187  10.2790  10.3743  10.3743

          k =-0.1667 0.5000-0.1667 (  1151 PWs)   bands (ev):

    -4.5803   1.6261   4.0500   4.2993   7.9731  10.0661  10.5275  11.1024

          k = 0.6667-0.3333 0.6667 (  1153 PWs)   bands (ev):

    -3.3804  -0.5526   3.2639   4.2694   8.0478  10.1109  10.6561  12.4048

          k = 0.5000-0.1667 0.5000 (  1156 PWs)   bands (ev):

    -3.7692   0.0511   2.9902   4.7498   8.4617  10.1122  10.2659  13.2327

          k = 0.3333 0.0000 0.3333 (  1147 PWs)   bands (ev):

    -4.9308   2.3455   3.6230   5.4831   9.0585   9.5965   9.8406  11.6280

          k = 0.0000 0.6667 0.0000 (  1150 PWs)   bands (ev):

    -3.9758   1.0672   3.6258   3.6258   6.7256   7.9867  13.2586  13.2586

          k = 0.8333-0.1667 0.8333 (  1149 PWs)   bands (ev):

    -2.8087  -0.4840   2.3955   3.4889   7.0600   8.7160  13.4405  13.4594

          k = 0.6667-0.0000 0.6667 (  1141 PWs)   bands (ev):

    -2.6063  -0.6933   1.6053   3.9329   7.5672  11.7800  12.4955  13.0413

          k = 0.0000-1.0000 0.0000 (  1162 PWs)   bands (ev):

    -1.7346  -1.7346   3.1896   3.1896   6.7035   6.7035  16.0441  16.0441

          k = 0.6667-0.3333 1.0000 (  1151 PWs)   bands (ev):

    -3.5878   0.4329   2.4588   3.7442   8.8595   9.7089  10.2440  13.0578

          k = 0.5000-0.1667 0.8333 (  1152 PWs)   bands (ev):

    -2.5956  -0.7712   2.0174   3.2728   9.3527   9.5651  12.0847  12.5098

          k =-0.3333-1.0000 0.0000 (  1154 PWs)   bands (ev):

    -1.6103  -1.6103   2.3817   2.3817   8.7483   8.7483  12.7503  12.7503

     highest occupied, lowest unoccupied level (ev):     6.0470    6.7035

!    total energy              =     -15.85124169 Ry
     Harris-Foulkes estimate   =     -15.85124169 Ry
     estimated scf accuracy    <          3.4E-15 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =       4.64742664 Ry
     hartree contribution      =       1.09798985 Ry
     xc contribution           =      -4.79900298 Ry
     ewald contribution        =     -16.79765521 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  1   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=  -14.79
  -0.00010056   0.00000000  -0.00000000        -14.79      0.00     -0.00
   0.00000000  -0.00010056   0.00000000          0.00    -14.79      0.00
  -0.00000000   0.00000000  -0.00010056         -0.00      0.00    -14.79


     Writing output data file si.save

     init_run     :      0.16s CPU      0.16s WALL (       1 calls)
     electrons    :      3.08s CPU      3.10s WALL (       1 calls)
     forces       :      0.02s CPU      0.02s WALL (       1 calls)
     stress       :      0.08s CPU      0.08s WALL (       1 calls)

     Called by init_run:
     wfcinit      :      0.12s CPU      0.11s WALL (       1 calls)
     potinit      :      0.00s CPU      0.01s WALL (       1 calls)

     Called by electrons:
     c_bands      :      2.54s CPU      2.55s WALL (      10 calls)
     sum_band     :      0.51s CPU      0.51s WALL (      10 calls)
     v_of_rho     :      0.03s CPU      0.02s WALL (      10 calls)
     mix_rho      :      0.00s CPU      0.01s WALL (      10 calls)

     Called by c_bands:
     init_us_2    :      0.07s CPU      0.05s WALL (     368 calls)
     cegterg      :      2.49s CPU      2.52s WALL (     160 calls)

     Called by sum_band:

     Called by *egterg:
     h_psi        :      2.37s CPU      2.34s WALL (     496 calls)
     g_psi        :      0.00s CPU      0.01s WALL (     320 calls)
     cdiaghg      :      0.03s CPU      0.03s WALL (     464 calls)

     Called by h_psi:
     h_psi:pot    :      2.37s CPU      2.33s WALL (     496 calls)
     h_psi:calbec :      0.03s CPU      0.04s WALL (     496 calls)
     vloc_psi     :      2.32s CPU      2.26s WALL (     496 calls)
     add_vuspsi   :      0.02s CPU      0.03s WALL (     496 calls)

     General routines
     calbec       :      0.04s CPU      0.05s WALL (     576 calls)
     fft          :      0.02s CPU      0.02s WALL (      46 calls)
     fftw         :      2.58s CPU      2.58s WALL (    7672 calls)

     Parallel routines
     fft_scatt_xy :      0.19s CPU      0.19s WALL (    7718 calls)
     fft_scatt_yz :      0.15s CPU      0.11s WALL (    7718 calls)

     PWSCF        :     3.35s CPU         3.37s WALL


   This run was terminated on:  15: 8:16   9Aug2017            

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