
     Program PWSCF v.6.3 starts on 14Dec2018 at 22:16:31 

     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);
         "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
          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 & OpenMP), running on      64 processor cores
     Number of MPI processes:                 4
     Threads/MPI process:                    16

     MPI processes distributed on     1 nodes
     R & G space division:  proc/nbgrp/npool/nimage =       4
     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

     Found symmetry operation: I + ( -0.5000 -0.5000  0.0000)
     This is a supercell, fractional translations are disabled
 
     Parallelization info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Min         124     124     36                 2096     2096     340
     Max         125     125     37                 2097     2097     343
     Sum         497     497    145                 8385     8385    1365
 


     bravais-lattice index     =            8
     lattice parameter (alat)  =      10.2600  a.u.
     unit-cell volume          =    1080.0456 (a.u.)^3
     number of atoms/cell      =            8
     number of atomic types    =            1
     number of electrons       =        32.00
     number of Kohn-Sham states=           16
     kinetic-energy cutoff     =      15.0000  Ry
     charge density cutoff     =      60.0000  Ry
     convergence threshold     =      1.0E-10
     mixing beta               =       0.5000
     number of iterations used =            8  plain     mixing
     Exchange-correlation      =  SLA  PZ   NOGX NOGC ( 1  1  0  0 0 0)

     celldm(1)=  10.260000  celldm(2)=   1.000000  celldm(3)=   1.000000
     celldm(4)=   0.000000  celldm(5)=   0.000000  celldm(6)=   0.000000

     crystal axes: (cart. coord. in units of alat)
               a(1) = (   1.000000   0.000000   0.000000 )  
               a(2) = (   0.000000   1.000000   0.000000 )  
               a(3) = (   0.000000   0.000000   1.000000 )  

     reciprocal axes: (cart. coord. in units 2 pi/alat)
               b(1) = (  1.000000  0.000000  0.000000 )  
               b(2) = (  0.000000  1.000000  0.000000 )  
               b(3) = (  0.000000  0.000000  1.000000 )  


     PseudoPot. # 1 for Si read from file:
     /marconi/home/userexternal/pumari00/QE_LAST/develop//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     1.00000     Si( 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           Si  tau(   2) = (   0.5000000   0.5000000   0.0000000  )
         3           Si  tau(   3) = (   0.0000000   0.5000000   0.5000000  )
         4           Si  tau(   4) = (   0.5000000   0.0000000   0.5000000  )
         5           Si  tau(   5) = (   0.2500000   0.2500000   0.2500000  )
         6           Si  tau(   6) = (   0.7500000   0.7500000   0.2500000  )
         7           Si  tau(   7) = (   0.7500000   0.2500000   0.7500000  )
         8           Si  tau(   8) = (   0.2500000   0.7500000   0.7500000  )

     number of k points=     4
                       cart. coord. in units 2pi/alat
        k(    1) = (   0.1250000   0.1250000   0.1250000), wk =   0.2500000
        k(    2) = (   0.1250000   0.1250000   0.3750000), wk =   0.7500000
        k(    3) = (   0.1250000   0.3750000   0.3750000), wk =   0.7500000
        k(    4) = (   0.3750000   0.3750000   0.3750000), wk =   0.2500000

     Dense  grid:     8385 G-vectors     FFT dimensions: (  25,  25,  25)

     Estimated max dynamical RAM per process >       2.42 MB

     Estimated total dynamical RAM >       9.70 MB

     Initial potential from superposition of free atoms

     starting charge   31.99603, renormalised to   32.00000
     Starting wfcs are random

     total cpu time spent up to now is        0.4 secs

     Self-consistent Calculation

     iteration #  1     ecut=    15.00 Ry     beta= 0.50
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations =  7.2

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

     Davidson diagonalization with overlap
     ethr =  7.40E-04,  avg # of iterations =  1.8

     total cpu time spent up to now is        1.4 secs

     total energy              =     -63.33732960 Ry
     Harris-Foulkes estimate   =     -63.40285396 Ry
     estimated scf accuracy    <       0.23817067 Ry

     iteration #  2     ecut=    15.00 Ry     beta= 0.50
     Davidson diagonalization with overlap
     ethr =  7.44E-04,  avg # of iterations =  1.0

     total cpu time spent up to now is        1.6 secs

     total energy              =     -63.33377979 Ry
     Harris-Foulkes estimate   =     -63.34491758 Ry
     estimated scf accuracy    <       0.03915559 Ry

     iteration #  3     ecut=    15.00 Ry     beta= 0.50
     Davidson diagonalization with overlap
     ethr =  1.22E-04,  avg # of iterations =  2.0

     total cpu time spent up to now is        1.9 secs

     total energy              =     -63.33766451 Ry
     Harris-Foulkes estimate   =     -63.33805741 Ry
     estimated scf accuracy    <       0.00094522 Ry

     iteration #  4     ecut=    15.00 Ry     beta= 0.50
     Davidson diagonalization with overlap
     ethr =  2.95E-06,  avg # of iterations =  3.2

     total cpu time spent up to now is        2.3 secs

     total energy              =     -63.33797382 Ry
     Harris-Foulkes estimate   =     -63.33810575 Ry
     estimated scf accuracy    <       0.00025905 Ry

     iteration #  5     ecut=    15.00 Ry     beta= 0.50
     Davidson diagonalization with overlap
     ethr =  8.10E-07,  avg # of iterations =  2.0

     total cpu time spent up to now is        2.6 secs

     total energy              =     -63.33801494 Ry
     Harris-Foulkes estimate   =     -63.33801705 Ry
     estimated scf accuracy    <       0.00000759 Ry

     iteration #  6     ecut=    15.00 Ry     beta= 0.50
     Davidson diagonalization with overlap
     ethr =  2.37E-08,  avg # of iterations =  3.2

     total cpu time spent up to now is        3.0 secs

     total energy              =     -63.33801519 Ry
     Harris-Foulkes estimate   =     -63.33801618 Ry
     estimated scf accuracy    <       0.00000243 Ry

     iteration #  7     ecut=    15.00 Ry     beta= 0.50
     Davidson diagonalization with overlap
     ethr =  7.60E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is        3.2 secs

     total energy              =     -63.33801532 Ry
     Harris-Foulkes estimate   =     -63.33801536 Ry
     estimated scf accuracy    <       0.00000008 Ry

     iteration #  8     ecut=    15.00 Ry     beta= 0.50
     Davidson diagonalization with overlap
     ethr =  2.39E-10,  avg # of iterations =  3.2

     total cpu time spent up to now is        3.6 secs

     total energy              =     -63.33801534 Ry
     Harris-Foulkes estimate   =     -63.33801534 Ry
     estimated scf accuracy    <          8.9E-10 Ry

     iteration #  9     ecut=    15.00 Ry     beta= 0.50
     Davidson diagonalization with overlap
     ethr =  2.79E-12,  avg # of iterations =  3.0

     total cpu time spent up to now is        4.0 secs

     End of self-consistent calculation

          k = 0.1250 0.1250 0.1250 (  1060 PWs)   bands (ev):

    -5.6482  -2.5539  -2.5539  -2.5539  -0.7104  -0.7104  -0.7103   2.6086
     2.6086   2.6086   3.3742   3.3742   3.3742   4.4787   5.7832   5.7832

          k = 0.1250 0.1250 0.3750 (  1065 PWs)   bands (ev):

    -5.1102  -4.0553  -2.3711  -2.3711  -0.8194  -0.8194   1.1657   1.9768
     1.9768   2.8614   3.0895   3.0895   3.3850   3.8526   4.7449   4.8250

          k = 0.1250 0.3750 0.3750 (  1058 PWs)   bands (ev):

    -4.5976  -3.6263  -3.6263  -2.9152  -0.5443   0.2538   0.2538   1.4572
     2.0519   2.7308   2.7308   3.7475   4.1305   4.1305   4.1756   5.2937

          k = 0.3750 0.3750 0.3750 (  1046 PWs)   bands (ev):

    -4.1528  -3.4191  -3.4191  -3.4191  -0.6736  -0.6736  -0.6736   0.1234
     3.7875   3.7875   3.7876   4.5018   4.5018   4.5018   4.9800   4.9800

     highest occupied level (ev):     5.7832

!    total energy              =     -63.33801534 Ry
     Harris-Foulkes estimate   =     -63.33801534 Ry
     estimated scf accuracy    <          3.7E-11 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =      18.68312524 Ry
     hartree contribution      =       4.35516609 Ry
     xc contribution           =     -19.17258838 Ry
     ewald contribution        =     -67.20371830 Ry

     convergence has been achieved in   9 iterations

     Writing output data file si.save/
 
     init_run     :      4.37s CPU      0.35s WALL (       1 calls)
     electrons    :     53.31s CPU      3.58s WALL (       1 calls)

     Called by init_run:
     wfcinit      :      1.58s CPU      0.11s WALL (       1 calls)
     potinit      :      0.17s CPU      0.01s WALL (       1 calls)
     hinit0       :      2.60s CPU      0.19s WALL (       1 calls)

     Called by electrons:
     c_bands      :     46.25s CPU      3.11s WALL (      10 calls)
     sum_band     :      5.89s CPU      0.39s WALL (      10 calls)
     v_of_rho     :      0.26s CPU      0.02s WALL (      10 calls)
     mix_rho      :      0.55s CPU      0.04s WALL (      10 calls)

     Called by c_bands:
     init_us_2    :      0.73s CPU      0.05s WALL (      84 calls)
     cegterg      :     44.71s CPU      3.00s WALL (      40 calls)

     Called by sum_band:

     Called by *egterg:
     h_psi        :     32.67s CPU      2.14s WALL (     159 calls)
     g_psi        :      0.16s CPU      0.01s WALL (     115 calls)
     cdiaghg      :      8.36s CPU      0.60s WALL (     151 calls)

     Called by h_psi:
     h_psi:pot    :     32.41s CPU      2.12s WALL (     159 calls)
     h_psi:calbec :      1.23s CPU      0.09s WALL (     159 calls)
     vloc_psi     :     30.03s CPU      1.94s WALL (     159 calls)
     add_vuspsi   :      0.74s CPU      0.05s WALL (     159 calls)

     General routines
     calbec       :      1.02s CPU      0.08s WALL (     159 calls)
     fft          :      2.06s CPU      0.15s WALL (      30 calls)
     ffts         :      0.08s CPU      0.01s WALL (      10 calls)
     fftw         :     30.25s CPU      1.96s WALL (    4568 calls)
 
     Parallel routines
     fft_scatt_xy :      4.12s CPU      0.27s WALL (    4608 calls)
     fft_scatt_yz :     10.23s CPU      0.67s WALL (    4608 calls)
 
     PWSCF        :   1m 0.06s CPU      4.17s WALL

 
   This run was terminated on:  22:16:36  14Dec2018            

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