
     Program PWSCF v.6.0 (svn rev. 13188) starts on  6Dec2016 at 17:38:33 

     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      = HSE ( 1  4 12  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      = HSE ( 1  4 12  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        0.7 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 =  3.8

     total cpu time spent up to now is        8.3 secs

     total energy              =     -15.83303558 Ry
     Harris-Foulkes estimate   =     -15.83304882 Ry
     estimated scf accuracy    <       0.00007331 Ry

     iteration #  2     ecut=    12.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  9.16E-07,  avg # of iterations =  1.0

     total cpu time spent up to now is       11.9 secs

     total energy              =     -15.83303738 Ry
     Harris-Foulkes estimate   =     -15.83303749 Ry
     estimated scf accuracy    <       0.00000458 Ry

     iteration #  3     ecut=    12.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  5.72E-08,  avg # of iterations =  1.0

     total cpu time spent up to now is       15.5 secs

     End of self-consistent calculation

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

    -7.1242   4.3342   5.6431   5.6431   9.3448   9.7501   9.7501  11.7420

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

    -6.5353   2.4823   4.4916   4.6790   8.8516  10.6096  11.3724  11.7056

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

    -5.3480   0.5341   3.0210   3.4484   7.9982   9.6824  13.0714  13.3924

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

    -3.6633  -1.5988   2.1284   2.9004   7.5225   8.6413  15.5495  15.6139

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

    -5.9626   0.8487   3.4670   5.0771   9.5325  10.5380  10.6959  13.3556

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

    -4.8746  -0.5123   2.2955   3.8426   9.6379  10.3784  12.0123  13.0147

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

    -3.4626  -1.7088   1.4146   2.6737   9.0943  11.1619  12.3109  14.6388

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

    -4.0484  -1.4209   1.5080   3.8097   8.5739  12.4488  12.5404  14.1263

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

    -5.4392  -0.6669   4.7016   4.7016   8.4687  10.3178  10.3178  14.8783

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

    -4.6232  -1.5707   3.5012   4.1883   8.9801  10.3523  11.0020  14.5247

     highest occupied, lowest unoccupied level (ev):     5.6431    7.5225

!    total energy              =     -15.83303755 Ry
     Harris-Foulkes estimate   =     -15.83303754 Ry
     estimated scf accuracy    <       0.00000003 Ry

     convergence has been achieved in   3 iterations

     total energy              =     -15.83316747 Ry
     Harris-Foulkes estimate   =     -15.83316746 Ry
     est. exchange err (dexx)  =       0.00012992 Ry
     - averaged Fock potential =       1.67849066 Ry
     + Fock energy             =      -0.84101115 Ry

     EXX: now go back to refine exchange calculation

     total cpu time spent up to now is       16.6 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 =  5.72E-08,  avg # of iterations =  3.0

     total cpu time spent up to now is       21.6 secs

     total energy              =     -15.83318226 Ry
     Harris-Foulkes estimate   =     -15.83318364 Ry
     estimated scf accuracy    <       0.00000323 Ry

     iteration #  2     ecut=    12.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  4.04E-08,  avg # of iterations =  1.0

     total cpu time spent up to now is       26.5 secs

     End of self-consistent calculation

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

    -7.1188   4.3212   5.6217   5.6217   9.3620   9.7651   9.7651  11.7576

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

    -6.5301   2.4773   4.4779   4.6657   8.8647  10.6233  11.3799  11.7113

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

    -5.3442   0.5340   3.0140   3.4386   8.0136   9.6929  13.0762  13.3954

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

    -3.6607  -1.5971   2.1238   2.8913   7.5386   8.6520  15.5519  15.6167

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

    -5.9581   0.8495   3.4589   5.0581   9.5489  10.5514  10.7005  13.3627

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

    -4.8707  -0.5106   2.2929   3.8307   9.6477  10.3874  12.0195  13.0174

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

    -3.4598  -1.7070   1.4158   2.6667   9.1046  11.1647  12.3188  14.6427

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

    -4.0457  -1.4182   1.5094   3.7978   8.5888  12.4499  12.5471  14.1308

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

    -5.4360  -0.6635   4.6857   4.6857   8.4900  10.3283  10.3283  14.8860

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

    -4.6197  -1.5669   3.4926   4.1738   8.9946  10.3612  11.0105  14.5286

     highest occupied, lowest unoccupied level (ev):     5.6217    7.5386

!    total energy              =     -15.83318246 Ry
     Harris-Foulkes estimate   =     -15.83318248 Ry
     estimated scf accuracy    <       0.00000009 Ry

     convergence has been achieved in   2 iterations

     total energy              =     -15.83318455 Ry
     Harris-Foulkes estimate   =     -15.83318457 Ry
     est. exchange err (dexx)  =       0.00000208 Ry
     - averaged Fock potential =       1.68256342 Ry
     + Fock energy             =      -0.84155436 Ry

     EXX: now go back to refine exchange calculation

     total cpu time spent up to now is       27.9 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 =  4.04E-08,  avg # of iterations =  1.8

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

     Davidson diagonalization with overlap
     ethr =  9.37E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is       40.2 secs

     End of self-consistent calculation

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

    -7.1185   4.3189   5.6191   5.6191   9.3632   9.7669   9.7669  11.7590

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

    -6.5298   2.4762   4.4762   4.6635   8.8660  10.6248  11.3809  11.7120

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

    -5.3440   0.5334   3.0128   3.4376   8.0152   9.6942  13.0764  13.3957

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

    -3.6607  -1.5974   2.1230   2.8904   7.5402   8.6534  15.5523  15.6167

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

    -5.9579   0.8492   3.4575   5.0557   9.5504  10.5533  10.7008  13.3633

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

    -4.8706  -0.5109   2.2923   3.8288   9.6490  10.3885  12.0203  13.0174

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

    -3.4599  -1.7073   1.4159   2.6656   9.1059  11.1649  12.3196  14.6431

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

    -4.0459  -1.4182   1.5094   3.7964   8.5903  12.4497  12.5479  14.1312

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

    -5.4359  -0.6634   4.6839   4.6839   8.4916  10.3295  10.3295  14.8869

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

    -4.6197  -1.5667   3.4911   4.1720   8.9958  10.3621  11.0118  14.5291

     highest occupied, lowest unoccupied level (ev):     5.6191    7.5402

!    total energy              =     -15.83318477 Ry
     Harris-Foulkes estimate   =     -15.83318481 Ry
     estimated scf accuracy    <       0.00000008 Ry

     convergence has been achieved in   1 iterations

!!   total energy              =     -15.83318481 Ry
     Harris-Foulkes estimate   =     -15.83318485 Ry
     est. exchange err (dexx)  =       0.00000004 Ry
     - averaged Fock potential =       1.68319879 Ry
     + Fock energy             =      -0.84164448 Ry

     EXX self-consistency reached

     Writing output data file silicon.save

     init_run     :      0.01s CPU      0.02s WALL (       1 calls)
     electrons    :     22.88s CPU     37.19s 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      :     22.84s CPU     37.10s WALL (      12 calls)
     sum_band     :      0.03s CPU      0.04s WALL (      12 calls)
     v_of_rho     :      0.00s CPU      0.04s 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      :     22.83s CPU     37.09s WALL (     120 calls)

     Called by sum_band:

     Called by *egterg:
     h_psi        :     22.73s CPU     36.95s WALL (     365 calls)
     g_psi        :      0.00s CPU      0.00s WALL (     235 calls)
     cdiaghg      :      0.06s CPU      0.08s WALL (     305 calls)

     Called by h_psi:
     h_psi:pot    :      0.09s CPU      0.14s WALL (     365 calls)
     h_psi:calbec :      0.02s CPU      0.02s WALL (     365 calls)
     vloc_psi     :      0.06s CPU      0.12s WALL (     365 calls)
     add_vuspsi   :      0.01s CPU      0.00s WALL (     365 calls)

     General routines
     calbec       :      0.02s CPU      0.02s WALL (     435 calls)
     fft          :      0.00s CPU      0.03s WALL (     129 calls)
     fftw         :      0.08s CPU      0.13s WALL (    5812 calls)
     fftc         :     17.54s CPU     30.86s WALL (  777216 calls)
     fftcw        :      0.05s CPU      0.10s WALL (    3196 calls)
     davcio       :      0.00s CPU      0.00s WALL (      10 calls)

     Parallel routines
     fft_scatter  :     11.07s CPU     22.56s WALL (  786353 calls)

     EXX routines
     exx_grid     :      0.00s CPU      0.00s WALL (       1 calls)
     exxinit      :      0.16s CPU      0.24s WALL (       4 calls)
     vexx         :     22.64s CPU     36.81s WALL (     206 calls)
     exxenergy    :      2.68s CPU      3.89s WALL (       7 calls)

     PWSCF        :    25.84s CPU        41.47s WALL


   This run was terminated on:  17:39:14   6Dec2016            

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