
     Program PWSCF v.6.3 starts on 14Dec2018 at 22:17:49 

     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

     Atomic positions and unit cell read from directory:
     /marconi_scratch/userexternal/pumari00/tmp/si.save/
 

     gamma-point specific algorithms are used

     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         123     123     30                 2095     2095     254
     Max         126     126     31                 2098     2098     259
     Sum         497     497    121                 8385     8385    1021
 


     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=           32
     kinetic-energy cutoff     =      15.0000  Ry
     charge density cutoff     =      60.0000  Ry
     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=     1
                       cart. coord. in units 2pi/alat
        k(    1) = (   0.0000000   0.0000000   0.0000000), wk =   2.0000000

     Dense  grid:     4193 G-vectors     FFT dimensions: (  25,  25,  25)

     Estimated max dynamical RAM per process >       1.55 MB

     Estimated total dynamical RAM >       6.18 MB
     Message from routine read_rhog:
     Conversion: K charge Gamma charge

     The potential is recalculated from file :
     /marconi_scratch/userexternal/pumari00/tmp/si.save/charge-density

     Starting wfcs are random

     Band Structure Calculation
     Davidson diagonalization with overlap
     c_bands:  2 eigenvalues not converged

     ethr =  3.13E-13,  avg # of iterations =120.0

     total cpu time spent up to now is        2.7 secs

     End of band structure calculation

          k = 0.0000 0.0000 0.0000 (   511 PWs)   bands (ev):

    -5.8356  -1.6936  -1.6936  -1.6936  -1.6936  -1.6936  -1.6935   3.2044
     3.2044   3.2044   3.2044   3.2044   3.2044   6.0789   6.0789   6.0789
     6.7558   6.7558   6.7558   6.7558   6.7558   6.7558   8.6434   8.6434
     8.6434   9.3574  13.7717  13.9854  13.9854  16.1090  16.1090  16.1090

     highest occupied, lowest unoccupied level (ev):     6.0789    6.7558

     Writing output data file si.save/
 
     init_run     :      2.26s CPU      0.19s WALL (       1 calls)
     electrons    :     32.95s CPU      2.31s WALL (       1 calls)

     Called by init_run:
     wfcinit      :      0.06s CPU      0.00s WALL (       1 calls)
     potinit      :      0.13s CPU      0.01s WALL (       1 calls)
     hinit0       :      2.07s CPU      0.17s WALL (       1 calls)

     Called by electrons:
     c_bands      :     32.94s CPU      2.31s WALL (       1 calls)
     v_of_rho     :      0.04s CPU      0.00s WALL (       1 calls)

     Called by c_bands:
     init_us_2    :      0.02s CPU      0.00s WALL (       1 calls)
     regterg      :     32.31s CPU      2.26s WALL (       6 calls)

     Called by sum_band:

     Called by *egterg:
     h_psi        :     10.82s CPU      0.73s WALL (     127 calls)
     g_psi        :      0.14s CPU      0.01s WALL (     120 calls)
     rdiaghg      :     18.98s CPU      1.35s WALL (     121 calls)

     Called by h_psi:
     h_psi:pot    :     10.62s CPU      0.71s WALL (     127 calls)
     h_psi:calbec :      0.64s CPU      0.05s WALL (     127 calls)
     vloc_psi     :      9.36s CPU      0.62s WALL (     127 calls)
     add_vuspsi   :      0.31s CPU      0.02s WALL (     127 calls)

     General routines
     calbec       :      0.46s CPU      0.03s WALL (     127 calls)
     fft          :      1.52s CPU      0.12s WALL (       3 calls)
     fftw         :      8.01s CPU      0.52s WALL (    1156 calls)
     davcio       :      0.10s CPU      0.01s WALL (       2 calls)
 
     Parallel routines
     fft_scatt_xy :      1.07s CPU      0.07s WALL (    1159 calls)
     fft_scatt_yz :      3.04s CPU      0.20s WALL (    1159 calls)
 
     PWSCF        :     37.55s CPU      2.87s WALL

 
   This run was terminated on:  22:17:52  14Dec2018            

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