
     Program PWSCF v.6.0 (svn rev. 13188) starts on  6Dec2016 at 17:39:22 

     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);
          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      = GAUPBE ( 1  4 20  4 0 0)
     EXX-fraction              =        0.24
     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      = GAUPBE ( 1  4 20  4 0 0)
     EXX-fraction              =        0.24

     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        0.8 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 =  3.5

     total cpu time spent up to now is       10.0 secs

     total energy              =     -15.85191301 Ry
     Harris-Foulkes estimate   =     -15.85196822 Ry
     estimated scf accuracy    <       0.00024429 Ry

     iteration #  2     ecut=    12.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  3.05E-06,  avg # of iterations =  1.0

     total cpu time spent up to now is       14.9 secs

     total energy              =     -15.85190396 Ry
     Harris-Foulkes estimate   =     -15.85192654 Ry
     estimated scf accuracy    <       0.00000883 Ry

     iteration #  3     ecut=    12.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.10E-07,  avg # of iterations =  1.5

     total cpu time spent up to now is       19.1 secs

     End of self-consistent calculation

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

    -7.8241   4.1752   5.4873   5.4873   9.2769   9.6494   9.6494  11.7540

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

    -7.1842   2.3192   4.3380   4.5263   8.7701  10.5442  11.2813  11.6675

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

    -5.9042   0.3351   2.8775   3.2989   7.9231   9.6303  13.0123  13.3129

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

    -4.1037  -1.8995   1.9922   2.7464   7.4530   8.5724  15.5000  15.5895

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

    -6.5670   0.6799   3.3197   4.9185   9.4724  10.4375  10.6263  13.3453

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

    -5.4010  -0.7385   2.1595   3.6889   9.5662  10.3144  11.9570  12.9466

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

    -3.8954  -2.0231   1.3038   2.5282   9.0262  11.0919  12.2464  14.5960

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

    -4.5191  -1.6823   1.3939   3.6565   8.5072  12.4029  12.4548  14.0790

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

    -6.0093  -0.8418   4.5503   4.5503   8.4154  10.2213  10.2213  14.9660

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

    -5.1436  -1.7953   3.3510   4.0290   8.9117  10.2906  10.9144  14.5019

     highest occupied, lowest unoccupied level (ev):     5.4873    7.4530

!    total energy              =     -15.85189333 Ry
     Harris-Foulkes estimate   =     -15.85190457 Ry
     estimated scf accuracy    <       0.00000017 Ry

     convergence has been achieved in   3 iterations

     total energy              =     -15.85213833 Ry
     Harris-Foulkes estimate   =     -15.85214957 Ry
     est. exchange err (dexx)  =       0.00024500 Ry
     - averaged Fock potential =       1.75806716 Ry
     + Fock energy             =      -0.88222558 Ry

     EXX: now go back to refine exchange calculation

     total cpu time spent up to now is       20.3 secs

     per-process dynamical memory:    18.8 Mb

     Self-consistent Calculation

     iteration #  1     ecut=    12.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.10E-07,  avg # of iterations =  3.0

     total cpu time spent up to now is       25.7 secs

     total energy              =     -15.85219019 Ry
     Harris-Foulkes estimate   =     -15.85217601 Ry
     estimated scf accuracy    <       0.00001073 Ry

     iteration #  2     ecut=    12.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.34E-07,  avg # of iterations =  1.0

     total cpu time spent up to now is       29.4 secs

     End of self-consistent calculation

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

    -7.8128   4.1582   5.4605   5.4605   9.2965   9.6670   9.6670  11.7749

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

    -7.1744   2.3096   4.3205   4.5082   8.7874  10.5614  11.2909  11.6794

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

    -5.8982   0.3281   2.8688   3.2862   7.9451   9.6489  13.0202  13.3197

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

    -4.1017  -1.9029   1.9875   2.7353   7.4775   8.5907  15.5079  15.5965

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

    -6.5592   0.6761   3.3092   4.8943   9.4928  10.4561  10.6337  13.3595

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

    -5.3964  -0.7409   2.1560   3.6740   9.5814  10.3281  11.9708  12.9522

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

    -3.8954  -2.0255   1.3058   2.5208   9.0430  11.1000  12.2604  14.6061

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

    -4.5189  -1.6823   1.3951   3.6411   8.5297  12.4066  12.4675  14.0901

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

    -6.0042  -0.8407   4.5292   4.5292   8.4405  10.2374  10.2374  14.9850

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

    -5.1409  -1.7911   3.3392   4.0107   8.9315  10.3035  10.9279  14.5129

     highest occupied, lowest unoccupied level (ev):     5.4605    7.4775

!    total energy              =     -15.85219219 Ry
     Harris-Foulkes estimate   =     -15.85219094 Ry
     estimated scf accuracy    <       0.00000023 Ry

     convergence has been achieved in   2 iterations

     total energy              =     -15.85219752 Ry
     Harris-Foulkes estimate   =     -15.85219626 Ry
     est. exchange err (dexx)  =       0.00000533 Ry
     - averaged Fock potential =       1.76540529 Ry
     + Fock energy             =      -0.88318504 Ry

     EXX: now go back to refine exchange calculation

     total cpu time spent up to now is       30.6 secs

     per-process dynamical memory:    18.8 Mb

     Self-consistent Calculation

     iteration #  1     ecut=    12.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.34E-07,  avg # of iterations =  1.7

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

     Davidson diagonalization with overlap
     ethr =  2.81E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is       38.7 secs

     End of self-consistent calculation

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

    -7.8114   4.1551   5.4567   5.4567   9.2985   9.6698   9.6698  11.7773

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

    -7.1732   2.3079   4.3181   4.5049   8.7897  10.5638  11.2926  11.6813

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

    -5.8976   0.3267   2.8673   3.2847   7.9482   9.6517  13.0209  13.3207

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

    -4.1016  -1.9038   1.9867   2.7340   7.4808   8.5936  15.5091  15.5972

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

    -6.5583   0.6753   3.3074   4.8909   9.4954  10.4593  10.6345  13.3613

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

    -5.3959  -0.7415   2.1555   3.6714   9.5838  10.3304  11.9727  12.9527

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

    -3.8957  -2.0262   1.3062   2.5196   9.0457  11.1011  12.2622  14.6076

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

    -4.5192  -1.6825   1.3953   3.6391   8.5327  12.4066  12.4695  14.0916

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

    -6.0038  -0.8407   4.5265   4.5265   8.4431  10.2399  10.2399  14.9876

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

    -5.1407  -1.7906   3.3370   4.0082   8.9340  10.3054  10.9304  14.5145

     highest occupied, lowest unoccupied level (ev):     5.4567    7.4808

!    total energy              =     -15.85220246 Ry
     Harris-Foulkes estimate   =     -15.85219824 Ry
     estimated scf accuracy    <       0.00000023 Ry

     convergence has been achieved in   1 iterations

!!   total energy              =     -15.85220259 Ry
     Harris-Foulkes estimate   =     -15.85219837 Ry
     est. exchange err (dexx)  =       0.00000013 Ry
     - averaged Fock potential =       1.76652213 Ry
     + Fock energy             =      -0.88333721 Ry

     EXX self-consistency reached

     Writing output data file silicon.save

     init_run     :      0.01s CPU      0.02s WALL (       1 calls)
     electrons    :     24.14s CPU     35.68s WALL (       4 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      :     24.10s CPU     35.62s WALL (      12 calls)
     sum_band     :      0.02s CPU      0.03s WALL (      12 calls)
     v_of_rho     :      0.01s CPU      0.02s 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 (     320 calls)
     cegterg      :     24.09s CPU     35.61s WALL (     120 calls)

     Called by sum_band:

     Called by *egterg:
     h_psi        :     24.01s CPU     35.49s WALL (     366 calls)
     g_psi        :      0.00s CPU      0.00s WALL (     236 calls)
     cdiaghg      :      0.05s CPU      0.08s WALL (     306 calls)

     Called by h_psi:
     h_psi:pot    :      0.10s CPU      0.12s WALL (     366 calls)
     h_psi:calbec :      0.01s CPU      0.01s WALL (     366 calls)
     vloc_psi     :      0.08s CPU      0.10s WALL (     366 calls)
     add_vuspsi   :      0.01s CPU      0.00s WALL (     366 calls)

     General routines
     calbec       :      0.01s CPU      0.01s WALL (     436 calls)
     fft          :      0.00s CPU      0.01s WALL (     129 calls)
     fftw         :      0.09s CPU      0.11s WALL (    5816 calls)
     fftc         :     17.30s CPU     27.42s WALL (  778240 calls)
     fftcw        :      0.05s CPU      0.11s WALL (    3200 calls)
     davcio       :      0.00s CPU      0.00s WALL (      10 calls)

     Parallel routines
     fft_scatter  :     10.62s CPU     19.05s WALL (  787385 calls)

     EXX routines
     exx_grid     :      0.00s CPU      0.00s WALL (       1 calls)
     exxinit      :      0.16s CPU      0.24s WALL (       4 calls)
     vexx         :     23.91s CPU     35.37s WALL (     207 calls)
     exxenergy    :      2.96s CPU      3.96s WALL (       7 calls)

     PWSCF        :    27.38s CPU        40.05s WALL


   This run was terminated on:  17:40: 2   6Dec2016            

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