
     Program PWSCF v.6.0 (svn rev. 13188) starts on  6Dec2016 at 17:38: 0 

     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     4 processors
     R & G space division:  proc/nbgrp/npool/nimage =       4
     Waiting for input...
     Reading input from standard input
     Message from routine read_cards :
     DEPRECATED: no units specified in ATOMIC_POSITIONS card
     Message from routine read_cards :
     ATOMIC_POSITIONS: units set to alat

     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

     IMPORTANT: XC functional enforced from input :
     Exchange-correlation      = PBE0 ( 6  4  8  4 0 0)
     EXX-fraction              =        0.25
     Any further DFT definition will be discarded
     Please, verify this is what you really want


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

     EXX: setup a grid of 256 q-points centered on each k-point
     (set verbosity='high' to see the list)

     Parallelization info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Min          40      40     15                  362      362      76
     Max          41      41     16                  366      366      77
     Sum         163     163     61                 1459     1459     307



     bravais-lattice index     =            2
     lattice parameter (alat)  =      10.2000  a.u.
     unit-cell volume          =     265.3020 (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     =      12.0000  Ry
     charge density cutoff     =      48.0000  Ry
     cutoff for Fock operator  =      48.0000  Ry
     convergence threshold     =      1.0E-06
     mixing beta               =       0.7000
     number of iterations used =            8  plain     mixing
     Exchange-correlation      = PBE0 ( 6  4  8  4 0 0)
     EXX-fraction              =        0.25

     celldm(1)=  10.200000  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:
     /home/pietro/espresso-svn/pseudo/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    28.08600     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=    10
                       cart. coord. in units 2pi/alat
        k(    1) = (   0.1250000   0.1250000   0.1250000), wk =   0.0625000
        k(    2) = (   0.1250000   0.1250000   0.3750000), wk =   0.1875000
        k(    3) = (   0.1250000   0.1250000   0.6250000), wk =   0.1875000
        k(    4) = (   0.1250000   0.1250000   0.8750000), wk =   0.1875000
        k(    5) = (   0.1250000   0.3750000   0.3750000), wk =   0.1875000
        k(    6) = (   0.1250000   0.3750000   0.6250000), wk =   0.3750000
        k(    7) = (   0.1250000   0.3750000   0.8750000), wk =   0.3750000
        k(    8) = (   0.1250000   0.6250000   0.6250000), wk =   0.1875000
        k(    9) = (   0.3750000   0.3750000   0.3750000), wk =   0.0625000
        k(   10) = (   0.3750000   0.3750000   0.6250000), wk =   0.1875000

     Dense  grid:     1459 G-vectors     FFT dimensions: (  15,  15,  15)

     Estimated max dynamical RAM per process >     186.58Mb

     Estimated total allocated dynamical RAM >     746.32Mb

     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        0.0 secs

     per-process dynamical memory:     3.8 Mb

     Self-consistent Calculation

     iteration #  1     ecut=    12.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations =  3.7

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

     Davidson diagonalization with overlap
     ethr =  8.08E-04,  avg # of iterations =  1.0

     total cpu time spent up to now is        0.1 secs

     total energy              =     -15.82340171 Ry
     Harris-Foulkes estimate   =     -15.83974535 Ry
     estimated scf accuracy    <       0.06415815 Ry

     iteration #  2     ecut=    12.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  8.02E-04,  avg # of iterations =  1.0

     total cpu time spent up to now is        0.1 secs

     total energy              =     -15.82634549 Ry
     Harris-Foulkes estimate   =     -15.82635422 Ry
     estimated scf accuracy    <       0.00228095 Ry

     iteration #  3     ecut=    12.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.85E-05,  avg # of iterations =  1.8

     total cpu time spent up to now is        0.1 secs

     total energy              =     -15.82644652 Ry
     Harris-Foulkes estimate   =     -15.82643410 Ry
     estimated scf accuracy    <       0.00005000 Ry

     iteration #  4     ecut=    12.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  6.25E-07,  avg # of iterations =  2.4

     total cpu time spent up to now is        0.2 secs

     End of self-consistent calculation

          k = 0.1250 0.1250 0.1250 (   172 PWs)   bands (ev):

    -5.4475   4.7283   5.9962   5.9962   8.9450   9.3570   9.3570  11.1866

          k = 0.1250 0.1250 0.3750 (   180 PWs)   bands (ev):

    -4.9209   3.1161   4.9392   5.0504   8.5386  10.1247  10.8748  11.2286

          k = 0.1250 0.1250 0.6250 (   186 PWs)   bands (ev):

    -3.8636   1.4057   3.5836   4.0276   7.7543   9.3315  12.4144  12.7129

          k = 0.1250 0.1250 0.8750 (   192 PWs)   bands (ev):

    -2.3515  -0.4974   2.7930   3.5450   7.2969   8.3742  14.7163  14.7747

          k = 0.1250 0.3750 0.3750 (   187 PWs)   bands (ev):

    -4.4108   1.6836   3.9584   5.4869   9.1323  10.0724  10.2722  12.7294

          k = 0.1250 0.3750 0.6250 (   188 PWs)   bands (ev):

    -3.4330   0.4716   2.9372   4.3208   9.2855   9.9752  11.4586  12.3760

          k = 0.1250 0.3750 0.8750 (   189 PWs)   bands (ev):

    -2.1678  -0.5988   2.1709   3.2761   8.7960  10.7116  11.7005  13.8813

          k = 0.1250 0.6250 0.6250 (   184 PWs)   bands (ev):

    -2.6944  -0.3357   2.2540   4.3557   8.2626  11.9051  11.9154  13.4109

          k = 0.3750 0.3750 0.3750 (   183 PWs)   bands (ev):

    -3.9475   0.3458   5.1683   5.1683   8.1198   9.8728   9.8728  14.3024

          k = 0.3750 0.3750 0.6250 (   182 PWs)   bands (ev):

    -3.2020  -0.4690   3.9981   4.6817   8.6290   9.9415  10.5368  13.8203

     highest occupied, lowest unoccupied level (ev):     5.9962    7.2969

!    total energy              =     -15.82645316 Ry
     Harris-Foulkes estimate   =     -15.82645297 Ry
     estimated scf accuracy    <       0.00000025 Ry

     convergence has been achieved in   4 iterations

     EXX: now go back to refine exchange calculation

     total cpu time spent up to now is        0.6 secs

     per-process dynamical memory:    18.7 Mb

     Self-consistent Calculation

     iteration #  1     ecut=    12.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  6.25E-07,  avg # of iterations =  3.9

     total cpu time spent up to now is        6.3 secs

     total energy              =     -15.83783412 Ry
     Harris-Foulkes estimate   =     -15.83784291 Ry
     estimated scf accuracy    <       0.00005808 Ry

     iteration #  2     ecut=    12.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  7.26E-07,  avg # of iterations =  1.0

     total cpu time spent up to now is        9.2 secs

     total energy              =     -15.83783505 Ry
     Harris-Foulkes estimate   =     -15.83783517 Ry
     estimated scf accuracy    <       0.00000399 Ry

     iteration #  3     ecut=    12.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  4.98E-08,  avg # of iterations =  1.0

     total cpu time spent up to now is       12.0 secs

     End of self-consistent calculation

          k = 0.1250 0.1250 0.1250 (   172 PWs)   bands (ev):

    -7.5466   3.9718   5.2848   5.2848   9.6924  10.0962  10.0962  12.0990

          k = 0.1250 0.1250 0.3750 (   180 PWs)   bands (ev):

    -6.9573   2.0985   4.1222   4.3189   9.1946  10.9643  11.7308  12.0639

          k = 0.1250 0.1250 0.6250 (   186 PWs)   bands (ev):

    -5.7688   0.1320   2.6425   3.0671   8.3384  10.0323  13.4421  13.7658

          k = 0.1250 0.1250 0.8750 (   192 PWs)   bands (ev):

    -4.0816  -2.0123   1.7389   2.5141   7.8631   8.9863  15.9310  15.9957

          k = 0.1250 0.3750 0.3750 (   187 PWs)   bands (ev):

    -6.3841   0.4460   3.0932   4.7154   9.8831  10.8923  11.0514  13.7204

          k = 0.1250 0.3750 0.6250 (   188 PWs)   bands (ev):

    -5.2948  -0.9227   1.9072   3.4733   9.9872  10.7310  12.3754  13.3863

          k = 0.1250 0.3750 0.8750 (   189 PWs)   bands (ev):

    -3.8799  -2.1220   1.0143   2.2916   9.4408  11.5231  12.6777  15.0164

          k = 0.1250 0.6250 0.6250 (   184 PWs)   bands (ev):

    -4.4670  -1.8369   1.1078   3.4331   8.9205  12.8161  12.9089  14.5026

          k = 0.3750 0.3750 0.3750 (   183 PWs)   bands (ev):

    -5.8599  -1.0847   4.3308   4.3308   8.8148  10.6746  10.6746  15.2367

          k = 0.3750 0.3750 0.6250 (   182 PWs)   bands (ev):

    -5.0425  -1.9909   3.1274   3.8150   9.3278  10.7054  11.3602  14.8971

     highest occupied, lowest unoccupied level (ev):     5.2848    7.8631

!    total energy              =     -15.83783518 Ry
     Harris-Foulkes estimate   =     -15.83783517 Ry
     estimated scf accuracy    <       0.00000001 Ry

     convergence has been achieved in   3 iterations

     total energy              =     -15.83804431 Ry
     Harris-Foulkes estimate   =     -15.83804430 Ry
     est. exchange err (dexx)  =       0.00020913 Ry
     - averaged Fock potential =       2.14016591 Ry
     + Fock energy             =      -1.07184657 Ry

     EXX: now go back to refine exchange calculation

     total cpu time spent up to now is       12.9 secs

     per-process dynamical memory:    18.7 Mb

     Self-consistent Calculation

     iteration #  1     ecut=    12.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  4.98E-08,  avg # of iterations =  3.0

     total cpu time spent up to now is       16.9 secs

     total energy              =     -15.83807812 Ry
     Harris-Foulkes estimate   =     -15.83808015 Ry
     estimated scf accuracy    <       0.00000477 Ry

     iteration #  2     ecut=    12.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  5.97E-08,  avg # of iterations =  1.0

     total cpu time spent up to now is       19.7 secs

     End of self-consistent calculation

          k = 0.1250 0.1250 0.1250 (   172 PWs)   bands (ev):

    -7.5405   3.9591   5.2630   5.2630   9.7115  10.1129  10.1129  12.1165

          k = 0.1250 0.1250 0.3750 (   180 PWs)   bands (ev):

    -6.9512   2.0944   4.1085   4.3056   9.2093  10.9794  11.7392  12.0699

          k = 0.1250 0.1250 0.6250 (   186 PWs)   bands (ev):

    -5.7639   0.1335   2.6355   3.0573   8.3552  10.0433  13.4478  13.7694

          k = 0.1250 0.1250 0.8750 (   192 PWs)   bands (ev):

    -4.0777  -2.0089   1.7345   2.5049   7.8804   8.9979  15.9336  15.9991

          k = 0.1250 0.3750 0.3750 (   187 PWs)   bands (ev):

    -6.3786   0.4481   3.0854   4.6960   9.9012  10.9064  11.0568  13.7280

          k = 0.1250 0.3750 0.6250 (   188 PWs)   bands (ev):

    -5.2897  -0.9195   1.9050   3.4611   9.9980  10.7409  12.3832  13.3897

          k = 0.1250 0.3750 0.8750 (   189 PWs)   bands (ev):

    -3.8756  -2.1187   1.0159   2.2845   9.4519  11.5264  12.6863  15.0204

          k = 0.1250 0.6250 0.6250 (   184 PWs)   bands (ev):

    -4.4628  -1.8328   1.1099   3.4210   8.9365  12.8182  12.9159  14.5072

          k = 0.3750 0.3750 0.3750 (   183 PWs)   bands (ev):

    -5.8555  -1.0799   4.3149   4.3149   8.8386  10.6857  10.6857  15.2440

          k = 0.3750 0.3750 0.6250 (   182 PWs)   bands (ev):

    -5.0377  -1.9859   3.1192   3.8005   9.3441  10.7152  11.3690  14.9012

     highest occupied, lowest unoccupied level (ev):     5.2630    7.8804

!    total energy              =     -15.83807839 Ry
     Harris-Foulkes estimate   =     -15.83807843 Ry
     estimated scf accuracy    <       0.00000014 Ry

     convergence has been achieved in   2 iterations

     total energy              =     -15.83808485 Ry
     Harris-Foulkes estimate   =     -15.83808489 Ry
     est. exchange err (dexx)  =       0.00000647 Ry
     - averaged Fock potential =       2.14446529 Ry
     + Fock energy             =      -1.07262519 Ry

     EXX: now go back to refine exchange calculation

     total cpu time spent up to now is       20.6 secs

     per-process dynamical memory:    18.7 Mb

     Self-consistent Calculation

     iteration #  1     ecut=    12.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  5.97E-08,  avg # of iterations =  2.0

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

     Davidson diagonalization with overlap
     ethr =  2.92E-09,  avg # of iterations =  1.1

     total cpu time spent up to now is       26.7 secs

     End of self-consistent calculation

          k = 0.1250 0.1250 0.1250 (   172 PWs)   bands (ev):

    -7.5399   3.9554   5.2589   5.2589   9.7136  10.1159  10.1159  12.1187

          k = 0.1250 0.1250 0.3750 (   180 PWs)   bands (ev):

    -6.9507   2.0929   4.1060   4.3021   9.2114  10.9816  11.7408  12.0709

          k = 0.1250 0.1250 0.6250 (   186 PWs)   bands (ev):

    -5.7637   0.1328   2.6336   3.0558   8.3579  10.0454  13.4482  13.7696

          k = 0.1250 0.1250 0.8750 (   192 PWs)   bands (ev):

    -4.0777  -2.0092   1.7332   2.5035   7.8831   9.0002  15.9339  15.9990

          k = 0.1250 0.3750 0.3750 (   187 PWs)   bands (ev):

    -6.3782   0.4480   3.0832   4.6922   9.9037  10.9093  11.0573  13.7290

          k = 0.1250 0.3750 0.6250 (   188 PWs)   bands (ev):

    -5.2894  -0.9196   1.9043   3.4581  10.0000  10.7427  12.3844  13.3897

          k = 0.1250 0.3750 0.8750 (   189 PWs)   bands (ev):

    -3.8756  -2.1188   1.0161   2.2827   9.4540  11.5269  12.6874  15.0209

          k = 0.1250 0.6250 0.6250 (   184 PWs)   bands (ev):

    -4.4628  -1.8326   1.1101   3.4189   8.9388  12.8180  12.9171  14.5077

          k = 0.3750 0.3750 0.3750 (   183 PWs)   bands (ev):

    -5.8554  -1.0796   4.3122   4.3122   8.8415  10.6874  10.6874  15.2453

          k = 0.3750 0.3750 0.6250 (   182 PWs)   bands (ev):

    -5.0374  -1.9855   3.1168   3.7977   9.3462  10.7168  11.3709  14.9018

     highest occupied, lowest unoccupied level (ev):     5.2589    7.8831

!    total energy              =     -15.83808595 Ry
     Harris-Foulkes estimate   =     -15.83808607 Ry
     estimated scf accuracy    <       0.00000023 Ry

     convergence has been achieved in   1 iterations

!!   total energy              =     -15.83808622 Ry
     Harris-Foulkes estimate   =     -15.83808634 Ry
     est. exchange err (dexx)  =       0.00000027 Ry
     - averaged Fock potential =       2.14543027 Ry
     + Fock energy             =      -1.07280535 Ry

     EXX self-consistency reached


     Computing stress (Cartesian axis) and pressure

          total   stress  (Ry/bohr**3)                   (kbar)     P=  -62.97
  -0.00042809  -0.00000000   0.00000000        -62.97     -0.00      0.00
  -0.00000000  -0.00042809   0.00000000         -0.00    -62.97      0.00
  -0.00000000   0.00000000  -0.00042809         -0.00      0.00    -62.97


     Writing output data file silicon.save

     init_run     :      0.02s CPU      0.02s WALL (       1 calls)
     electrons    :     18.25s CPU     24.53s WALL (       4 calls)
     stress       :      0.76s CPU      1.00s WALL (       1 calls)

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

     Called by electrons:
     c_bands      :     18.21s CPU     24.48s WALL (      12 calls)
     sum_band     :      0.03s CPU      0.02s WALL (      12 calls)
     v_of_rho     :      0.01s CPU      0.01s WALL (      12 calls)
     mix_rho      :      0.00s CPU      0.00s WALL (      12 calls)

     Called by c_bands:
     init_us_2    :      0.01s CPU      0.01s WALL (     330 calls)
     cegterg      :     18.20s CPU     24.47s WALL (     120 calls)

     Called by sum_band:

     Called by *egterg:
     h_psi        :     18.13s CPU     24.37s WALL (     359 calls)
     g_psi        :      0.00s CPU      0.00s WALL (     229 calls)
     cdiaghg      :      0.03s CPU      0.07s WALL (     299 calls)

     Called by h_psi:
     h_psi:pot    :      0.07s CPU      0.10s WALL (     359 calls)
     h_psi:calbec :      0.01s CPU      0.01s WALL (     359 calls)
     vloc_psi     :      0.06s CPU      0.09s WALL (     359 calls)
     add_vuspsi   :      0.00s CPU      0.00s WALL (     359 calls)

     General routines
     calbec       :      0.00s CPU      0.01s WALL (     439 calls)
     fft          :      0.00s CPU      0.01s WALL (     135 calls)
     fftw         :      0.07s CPU      0.09s WALL (    5822 calls)
     fftc         :     14.56s CPU     20.48s WALL (  800256 calls)
     fftcw        :      0.06s CPU      0.09s WALL (    3286 calls)
     davcio       :      0.00s CPU      0.00s WALL (      10 calls)

     Parallel routines
     fft_scatter  :      8.31s CPU     12.95s WALL (  809499 calls)

     EXX routines
     exx_grid     :      0.00s CPU      0.00s WALL (       1 calls)
     exxinit      :      0.15s CPU      0.22s WALL (       4 calls)
     vexx         :     18.06s CPU     24.27s WALL (     200 calls)
     exxenergy    :      2.06s CPU      2.74s WALL (       7 calls)

     PWSCF        :    21.33s CPU        28.63s WALL


   This run was terminated on:  17:38:28   6Dec2016            

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