
     Program PWSCF v.6.3 starts on 26Jul2018 at 12:41:51 

     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), running on     4 processors

     MPI processes distributed on     1 nodes
     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

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


     Parallelization info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Min          63      63     21                  682      682     132
     Max          64      64     22                  686      686     135
     Sum         253     253     85                 2733     2733     531



     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=            4
     kinetic-energy cutoff     =      18.0000  Ry
     charge density cutoff     =      72.0000  Ry
     convergence threshold     =      1.0E-08
     mixing beta               =       0.7000
     number of iterations used =            8  plain     mixing
     Exchange-correlation      = SLA PZ NOGX NOGC ( 1  1  0  0 0 0)

     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/degironc/QE/gitlab/fork/q-e/pseudo/Si.pz-vbc.UPF
     MD5 check sum: 9f25e6ff280f3123e9b3a84715b2e9c9
     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)

     48 Sym. Ops., with inversion, found (24 have fractional translation)



   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:     2733 G-vectors     FFT dimensions: (  20,  20,  20)

     Estimated max dynamical RAM per process >       0.61 MB

     Estimated total dynamical RAM >       2.42 MB

     Initial potential from superposition of free atoms

     starting charge    7.99901, renormalised to    8.00000
     Starting wfcs are    8 randomized atomic wfcs

     total cpu time spent up to now is        0.1 secs

     Self-consistent Calculation

     iteration #  1     ecut=    18.00 Ry     beta= 0.70
     PPCG style diagonalization
     ethr =  1.00E-02,  avg # of iterations =  4.0

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

     PPCG style diagonalization
     ethr =  7.71E-04,  avg # of iterations =  1.2

     total cpu time spent up to now is        0.1 secs

     total energy              =     -15.84087318 Ry
     Harris-Foulkes estimate   =     -15.86202006 Ry
     estimated scf accuracy    <       0.06187281 Ry

     iteration #  2     ecut=    18.00 Ry     beta= 0.70
     PPCG style diagonalization
     ethr =  7.73E-04,  avg # of iterations =  4.5

     total cpu time spent up to now is        0.2 secs

     total energy              =     -15.84449359 Ry
     Harris-Foulkes estimate   =     -15.84471627 Ry
     estimated scf accuracy    <       0.00178478 Ry

     iteration #  3     ecut=    18.00 Ry     beta= 0.70
     PPCG style diagonalization
     ethr =  2.23E-05,  avg # of iterations =  4.5

     total cpu time spent up to now is        0.2 secs

     total energy              =     -15.84452644 Ry
     Harris-Foulkes estimate   =     -15.84453183 Ry
     estimated scf accuracy    <       0.00005319 Ry

     iteration #  4     ecut=    18.00 Ry     beta= 0.70
     PPCG style diagonalization
     ethr =  6.65E-07,  avg # of iterations =  4.0

     total cpu time spent up to now is        0.2 secs

     total energy              =     -15.84452724 Ry
     Harris-Foulkes estimate   =     -15.84452723 Ry
     estimated scf accuracy    <       0.00000004 Ry

     iteration #  5     ecut=    18.00 Ry     beta= 0.70
     PPCG style diagonalization
     ethr =  5.47E-10,  avg # of iterations =  5.9

     total cpu time spent up to now is        0.3 secs

     End of self-consistent calculation

          k = 0.1250 0.1250 0.1250 (   335 PWs)   bands (ev):

    -5.6037   4.6469   5.9570   5.9570

          k = 0.1250 0.1250 0.3750 (   338 PWs)   bands (ev):

    -5.0582   3.0177   4.9014   4.9911

          k = 0.1250 0.1250 0.6250 (   337 PWs)   bands (ev):

    -3.9881   1.3108   3.5167   3.9921

          k = 0.1250 0.1250 0.8750 (   343 PWs)   bands (ev):

    -2.4613  -0.5934   2.7228   3.5071

          k = 0.1250 0.3750 0.3750 (   341 PWs)   bands (ev):

    -4.5394   1.5911   3.8907   5.4639

          k = 0.1250 0.3750 0.6250 (   340 PWs)   bands (ev):

    -3.5489   0.3752   2.8566   4.2747

          k = 0.1250 0.3750 0.8750 (   347 PWs)   bands (ev):

    -2.2717  -0.7031   2.0785   3.2108

          k = 0.1250 0.6250 0.6250 (   344 PWs)   bands (ev):

    -2.8218  -0.4388   2.1615   4.3232

          k = 0.3750 0.3750 0.3750 (   350 PWs)   bands (ev):

    -4.0847   0.2306   5.1434   5.1434

          k = 0.3750 0.3750 0.6250 (   343 PWs)   bands (ev):

    -3.3345  -0.5841   3.9342   4.6558

     highest occupied level (ev):     5.9570

!    total energy              =     -15.84452726 Ry
     Harris-Foulkes estimate   =     -15.84452726 Ry
     estimated scf accuracy    <          9.0E-09 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =       4.79356317 Ry
     hartree contribution      =       1.07658365 Ry
     xc contribution           =      -4.81491542 Ry
     ewald contribution        =     -16.89975867 Ry

     convergence has been achieved in   5 iterations

     Forces acting on atoms (cartesian axes, Ry/au):

     atom    1 type  1   force =    -0.00000000   -0.00000000   -0.00000000
     atom    2 type  1   force =     0.00000000    0.00000000    0.00000000

     Total force =     0.000000     Total SCF correction =     0.000000


     Computing stress (Cartesian axis) and pressure

          total   stress  (Ry/bohr**3)                   (kbar)     P=  -10.28
  -0.00006989  -0.00000000  -0.00000000        -10.28     -0.00     -0.00
  -0.00000000  -0.00006989   0.00000000         -0.00    -10.28      0.00
  -0.00000000   0.00000000  -0.00006989         -0.00      0.00    -10.28


     Writing output data file silicon.save/

     init_run     :      0.02s CPU      0.02s WALL (       1 calls)
     electrons    :      0.15s CPU      0.17s WALL (       1 calls)
     forces       :      0.00s CPU      0.00s WALL (       1 calls)
     stress       :      0.01s CPU      0.01s WALL (       1 calls)

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

     Called by electrons:
     c_bands      :      0.13s CPU      0.14s WALL (       6 calls)
     sum_band     :      0.02s CPU      0.02s WALL (       6 calls)
     v_of_rho     :      0.00s CPU      0.00s WALL (       6 calls)
     mix_rho      :      0.00s CPU      0.00s WALL (       6 calls)

     Called by c_bands:
     init_us_2    :      0.00s CPU      0.00s WALL (     150 calls)
     ppcg_k       :      0.11s CPU      0.12s WALL (      60 calls)
     wfcrot       :      0.02s CPU      0.02s WALL (      50 calls)

     Called by sum_band:

     Called by ppcg_*:
     h_psi        :      0.06s CPU      0.09s WALL (     252 calls)
     cdiaghg      :      0.01s CPU      0.00s WALL (     103 calls)

     Called by h_psi:
     h_psi:pot    :      0.06s CPU      0.09s WALL (     252 calls)
     h_psi:calbec :      0.01s CPU      0.01s WALL (     252 calls)
     vloc_psi     :      0.06s CPU      0.08s WALL (     252 calls)
     add_vuspsi   :      0.00s CPU      0.00s WALL (     252 calls)

     General routines
     calbec       :      0.01s CPU      0.01s WALL (     302 calls)
     fft          :      0.00s CPU      0.00s WALL (      24 calls)
     ffts         :      0.00s CPU      0.00s WALL (       6 calls)
     fftw         :      0.06s CPU      0.08s WALL (    2326 calls)

     Parallel routines
     fft_scatt_xy :      0.00s CPU      0.01s WALL (    2356 calls)
     fft_scatt_yz :      0.02s CPU      0.02s WALL (    2356 calls)

     PWSCF        :     0.27s CPU         0.29s WALL


   This run was terminated on:  12:41:52  26Jul2018            

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