
     Program PWSCF v.5.4.0 starts on 21Aug2017 at 15:20:19 

     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

     Serial version
     Reading input from pw-scf.in
Warning: card &IONS ignored
Warning: card / ignored
Warning: card &CELL ignored
Warning: card / ignored

     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

     G-vector sticks info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Sum         745     583    169                13323     9409    1471



     bravais-lattice index     =            0
     lattice parameter (alat)  =       7.3076  a.u.
     unit-cell volume          =     275.9333 (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     =      40.0000  Ry
     charge density cutoff     =     200.0000  Ry
     convergence threshold     =      1.0E-06
     mixing beta               =       0.3000
     number of iterations used =            8  plain     mixing
     Exchange-correlation      = SLA  PW   PBE  PBE ( 1  4  3  4 0 0)

     celldm(1)=   7.307571  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) = (   0.866025   0.000000   0.500000 )  
               a(2) = (   0.288675   0.816497   0.500000 )  
               a(3) = (   0.000000   0.000000   1.000000 )  

     reciprocal axes: (cart. coord. in units 2 pi/alat)
               b(1) = (  1.154701 -0.408248  0.000000 )  
               b(2) = (  0.000000  1.224745  0.000000 )  
               b(3) = ( -0.577350 -0.408248  1.000000 )  


     PseudoPot. # 1 for Si read from file:
     pseudo/si_pbe_gbrv_1.0.upf
     MD5 check sum: a056efeee980c13900f22a371efd63c1
     Pseudo is Ultrasoft + core correction, Zval =  4.0
     Generated by new atomic code, or converted to UPF format
     Using radial grid of  899 points,  6 beta functions with: 
                l(1) =   0
                l(2) =   0
                l(3) =   1
                l(4) =   1
                l(5) =   2
                l(6) =   2
     Q(r) pseudized with  8 coefficients,  rinner =    0.900   0.900   0.900
                                                       0.900   0.900

     atomic species   valence    mass     pseudopotential
        Si             4.00    28.08550     Si( 1.00)

      4 Sym. Ops., with inversion, found ( 2 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) = (   0.2886752   0.2041241   0.5000000  )

     number of k points=     6  gaussian smearing, width (Ry)=  0.0050
                       cart. coord. in units 2pi/alat
        k(    1) = (   0.0000000   0.0000000   0.0000000), wk =   0.2500000
        k(    2) = (   0.2886751   0.2041241  -0.5000000), wk =   0.5000000
        k(    3) = (   0.0000000  -0.6123725   0.0000000), wk =   0.2500000
        k(    4) = (   0.2886751  -0.4082483  -0.5000000), wk =   0.5000000
        k(    5) = (  -0.5773503   0.2041242   0.0000000), wk =   0.2500000
        k(    6) = (  -0.5773503  -0.4082482   0.0000000), wk =   0.2500000

     Dense  grid:    13323 G-vectors     FFT dimensions: (  36,  36,  36)

     Smooth grid:     9409 G-vectors     FFT dimensions: (  30,  30,  30)

     Largest allocated arrays     est. size (Mb)     dimensions
        Kohn-Sham Wavefunctions         0.15 Mb     (    1243,    8)
        NL pseudopotentials             0.68 Mb     (    1243,   36)
        Each V/rho on FFT grid          0.71 Mb     (   46656)
        Each G-vector array             0.10 Mb     (   13323)
        G-vector shells                 0.03 Mb     (    3473)
     Largest temporary arrays     est. size (Mb)     dimensions
        Auxiliary wavefunctions         0.61 Mb     (    1243,   32)
        Each subspace H/S matrix        0.02 Mb     (      32,   32)
        Each <psi_i|beta_j> matrix      0.00 Mb     (      36,    8)
        Arrays for rho mixing           5.70 Mb     (   46656,    8)

     Initial potential from superposition of free atoms

     starting charge    7.99866, renormalised to    8.00000
     Starting wfc are    8 randomized atomic wfcs

     total cpu time spent up to now is        0.7 secs

     per-process dynamical memory:     9.7 Mb

     Self-consistent Calculation

     iteration #  1     ecut=    40.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations =  3.3

     total cpu time spent up to now is        1.1 secs

     total energy              =     -19.01364841 Ry
     Harris-Foulkes estimate   =     -19.02919756 Ry
     estimated scf accuracy    <       0.10303193 Ry

     iteration #  2     ecut=    40.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.29E-03,  avg # of iterations =  1.0

     total cpu time spent up to now is        1.4 secs

     total energy              =     -19.00637756 Ry
     Harris-Foulkes estimate   =     -19.01661348 Ry
     estimated scf accuracy    <       0.04365779 Ry

     iteration #  3     ecut=    40.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  5.46E-04,  avg # of iterations =  1.0

     total cpu time spent up to now is        1.7 secs

     total energy              =     -19.00872946 Ry
     Harris-Foulkes estimate   =     -19.00861494 Ry
     estimated scf accuracy    <       0.00051472 Ry

     iteration #  4     ecut=    40.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  6.43E-06,  avg # of iterations =  3.0

     total cpu time spent up to now is        2.1 secs

     total energy              =     -19.00889240 Ry
     Harris-Foulkes estimate   =     -19.00891362 Ry
     estimated scf accuracy    <       0.00007496 Ry

     iteration #  5     ecut=    40.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  9.37E-07,  avg # of iterations =  3.0

     total cpu time spent up to now is        2.4 secs

     total energy              =     -19.00890268 Ry
     Harris-Foulkes estimate   =     -19.00890221 Ry
     estimated scf accuracy    <       0.00000309 Ry

     iteration #  6     ecut=    40.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  3.86E-08,  avg # of iterations =  3.0

     total cpu time spent up to now is        2.7 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  1243 PWs)   bands (ev):

    -5.5990   6.2693   6.2693   6.2693   8.7113   8.7114   8.7114   9.4155

          k = 0.2887 0.2041-0.5000 (  1170 PWs)   bands (ev):

    -3.3022  -0.6650   5.0608   5.0609   7.6950   9.4927   9.4928  13.8957

          k = 0.0000-0.6124 0.0000 (  1170 PWs)   bands (ev):

    -3.3022  -0.6650   5.0608   5.0609   7.6950   9.4927   9.4927  13.8957

          k = 0.2887-0.4082-0.5000 (  1162 PWs)   bands (ev):

    -1.5107  -1.5107   3.4107   3.4107   6.9196   6.9196  16.1483  16.1483

          k =-0.5774 0.2041 0.0000 (  1170 PWs)   bands (ev):

    -3.3022  -0.6650   5.0609   5.0609   7.6950   9.4927   9.4927  13.8957

          k =-0.5774-0.4082 0.0000 (  1162 PWs)   bands (ev):

    -1.5107  -1.5107   3.4107   3.4107   6.9196   6.9196  16.1483  16.1483

     the Fermi energy is     6.6079 ev

!    total energy              =     -19.00890332 Ry
     Harris-Foulkes estimate   =     -19.00890289 Ry
     estimated scf accuracy    <       0.00000056 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =       5.04594992 Ry
     hartree contribution      =       1.30265216 Ry
     xc contribution           =      -8.67763557 Ry
     ewald contribution        =     -16.67986983 Ry
     smearing contrib. (-TS)   =      -0.00000000 Ry

     convergence has been achieved in   6 iterations

     Forces acting on atoms (Ry/au):

     atom    1 type  1   force =    -0.00000039   -0.00000024    0.00000000
     atom    2 type  1   force =     0.00000039    0.00000024    0.00000000

     Total force =     0.000001     Total SCF correction =     0.000004
     SCF correction compared to forces is large: reduce conv_thr to get better values


     entering subroutine stress ...

          total   stress  (Ry/bohr**3)                   (kbar)     P=   73.72
   0.00050115  -0.00000001   0.00000000         73.72     -0.00      0.00
  -0.00000001   0.00050110   0.00000000         -0.00     73.71      0.00
   0.00000000  -0.00000000   0.00050111          0.00     -0.00     73.72


     Writing output data file __prefix__.save

     init_run     :      0.59s CPU      0.70s WALL (       1 calls)
     electrons    :      0.88s CPU      1.98s WALL (       1 calls)
     forces       :      0.21s CPU      0.28s WALL (       1 calls)
     stress       :      0.68s CPU      0.80s WALL (       1 calls)

     Called by init_run:
     wfcinit      :      0.01s CPU      0.06s WALL (       1 calls)
     potinit      :      0.07s CPU      0.10s WALL (       1 calls)

     Called by electrons:
     c_bands      :      0.31s CPU      0.98s WALL (       6 calls)
     sum_band     :      0.25s CPU      0.50s WALL (       6 calls)
     v_of_rho     :      0.15s CPU      0.22s WALL (       7 calls)
     newd         :      0.20s CPU      0.31s WALL (       7 calls)
     mix_rho      :      0.01s CPU      0.02s WALL (       6 calls)

     Called by c_bands:
     init_us_2    :      0.02s CPU      0.05s WALL (      90 calls)
     cegterg      :      0.25s CPU      0.86s WALL (      36 calls)

     Called by sum_band:
     sum_band:bec :      0.00s CPU      0.00s WALL (      36 calls)
     addusdens    :      0.18s CPU      0.29s WALL (       6 calls)

     Called by *egterg:
     h_psi        :      0.20s CPU      0.73s WALL (     128 calls)
     s_psi        :      0.02s CPU      0.05s WALL (     128 calls)
     g_psi        :      0.00s CPU      0.01s WALL (      86 calls)
     cdiaghg      :      0.01s CPU      0.02s WALL (     122 calls)

     Called by h_psi:
     add_vuspsi   :      0.02s CPU      0.06s WALL (     128 calls)

     General routines
     calbec       :      0.02s CPU      0.09s WALL (     194 calls)
     fft          :      0.05s CPU      0.11s WALL (     133 calls)
     ffts         :      0.00s CPU      0.01s WALL (      13 calls)
     fftw         :      0.19s CPU      0.63s WALL (    1912 calls)
     interpolate  :      0.00s CPU      0.02s WALL (      13 calls)


     PWSCF        :     2.44s CPU         3.90s WALL


   This run was terminated on:  15:20:23  21Aug2017            

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