
     Program PWSCF v.6.3 starts on 22Feb2019 at 18:11:46 

     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

     Serial version
     Reading input from plugin-pw2casino_2.in

     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

     gamma-point specific algorithms are used

     G-vector sticks info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Sum         163     163     37                 1459     1459     169



     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     =      12.0000  Ry
     charge density cutoff     =      48.0000  Ry
     convergence threshold     =      1.0E-06
     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/giannozz/espresso/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=     1
                       cart. coord. in units 2pi/alat
        k(    1) = (   0.0000000   0.0000000   0.0000000), wk =   2.0000000

     Dense  grid:      730 G-vectors     FFT dimensions: (  16,  16,  16)

     Estimated max dynamical RAM per process >       0.73 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        0.2 secs

     Self-consistent Calculation

     iteration #  1     ecut=    12.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations =  2.0

     total cpu time spent up to now is        0.2 secs

     total energy              =     -14.50047152 Ry
     Harris-Foulkes estimate   =     -14.62969027 Ry
     estimated scf accuracy    <       0.33414234 Ry

     iteration #  2     ecut=    12.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.18E-03,  avg # of iterations =  1.0

     total cpu time spent up to now is        0.2 secs

     total energy              =     -14.51761940 Ry
     Harris-Foulkes estimate   =     -14.51962481 Ry
     estimated scf accuracy    <       0.01049993 Ry

     iteration #  3     ecut=    12.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.31E-04,  avg # of iterations =  2.0

     total cpu time spent up to now is        0.3 secs

     total energy              =     -14.51874349 Ry
     Harris-Foulkes estimate   =     -14.51870661 Ry
     estimated scf accuracy    <       0.00024377 Ry

     iteration #  4     ecut=    12.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.05E-06,  avg # of iterations =  1.0

     total cpu time spent up to now is        0.3 secs

     total energy              =     -14.51875548 Ry
     Harris-Foulkes estimate   =     -14.51875553 Ry
     estimated scf accuracy    <       0.00000160 Ry

     iteration #  5     ecut=    12.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.00E-08,  avg # of iterations =  4.0

     total cpu time spent up to now is        0.3 secs

     total energy              =     -14.51875812 Ry
     Harris-Foulkes estimate   =     -14.51875836 Ry
     estimated scf accuracy    <       0.00000258 Ry

     iteration #  6     ecut=    12.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.00E-08,  avg # of iterations =  1.0

     total cpu time spent up to now is        0.3 secs

     total energy              =     -14.51875761 Ry
     Harris-Foulkes estimate   =     -14.51875813 Ry
     estimated scf accuracy    <       0.00000184 Ry

     iteration #  7     ecut=    12.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.00E-08,  avg # of iterations =  3.0

     total cpu time spent up to now is        0.3 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (    85 PWs)   bands (ev):

    -4.9982   7.2913   7.2913   7.2914

     highest occupied level (ev):     7.2914

!    total energy              =     -14.51875786 Ry
     Harris-Foulkes estimate   =     -14.51875787 Ry
     estimated scf accuracy    <       0.00000009 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =       5.79467962 Ry
     hartree contribution      =       1.63735592 Ry
     xc contribution           =      -5.05103482 Ry
     ewald contribution        =     -16.89975858 Ry

     convergence has been achieved in   7 iterations

 Energies determined by pw2casino tool
 -------------------------------------
 Kinetic energy      4.0974531840889021       au  =     8.1949063681778043       Ry
 Local energy       -2.9683798691688352       au  =    -5.9367597383376705       Ry
 Non-Local energy    1.7682664972159627       au  =     3.5365329944319255       Ry
 Ewald energy       -8.4498792886116885       au  =    -16.899758577223377       Ry
 xc contribution    -2.5255174109128666       au  =    -5.0510348218257333       Ry
 hartree energy     0.81867795975375013       au  =     1.6373559195075003       Ry
 Total energy       -7.2593789276347760       au  =    -14.518757855269552       Ry

Writing file pwscf.bwfn.data.b1 for program CASINO.

Blip grid: 8x8x8

 Transformed real orbital k=1, spin=1, band=1 on node 0
 Transformed real orbital k=1, spin=1, band=2 on node 0
 Transformed real orbital k=1, spin=1, band=3 on node 0
 Transformed real orbital k=1, spin=1, band=4 on node 0


     Computing stress (Cartesian axis) and pressure

          total   stress  (Ry/bohr**3)                   (kbar)     P=  415.09
   0.00282169  -0.00000000  -0.00000000        415.09     -0.00     -0.00
  -0.00000000   0.00282169   0.00000000         -0.00    415.09      0.00
  -0.00000000   0.00000000   0.00282169         -0.00      0.00    415.09


     Writing output data file pwscf.save/

     init_run     :      0.03s CPU      0.15s WALL (       1 calls)
     electrons    :      0.03s CPU      0.06s WALL (       1 calls)
     stress       :      0.00s CPU      0.01s WALL (       1 calls)

     Called by init_run:
     wfcinit      :      0.00s CPU      0.11s WALL (       1 calls)
     potinit      :      0.00s CPU      0.00s WALL (       1 calls)
     hinit0       :      0.03s CPU      0.03s WALL (       1 calls)

     Called by electrons:
     c_bands      :      0.02s CPU      0.03s WALL (       7 calls)
     sum_band     :      0.00s CPU      0.00s WALL (       7 calls)
     v_of_rho     :      0.02s CPU      0.01s WALL (       9 calls)
     mix_rho      :      0.00s CPU      0.00s WALL (       7 calls)

     Called by c_bands:
     init_us_2    :      0.00s CPU      0.00s WALL (      16 calls)
     regterg      :      0.02s CPU      0.03s WALL (       7 calls)

     Called by sum_band:

     Called by *egterg:
     h_psi        :      0.02s CPU      0.06s WALL (      22 calls)
     g_psi        :      0.00s CPU      0.00s WALL (      14 calls)
     rdiaghg      :      0.00s CPU      0.08s WALL (      21 calls)

     Called by h_psi:
     h_psi:pot    :      0.02s CPU      0.06s WALL (      22 calls)
     h_psi:calbec :      0.00s CPU      0.04s WALL (      22 calls)
     vloc_psi     :      0.02s CPU      0.01s WALL (      22 calls)
     add_vuspsi   :      0.00s CPU      0.00s WALL (      22 calls)

     General routines
     calbec       :      0.00s CPU      0.04s WALL (      24 calls)
     fft          :      0.00s CPU      0.00s WALL (      28 calls)
     ffts         :      0.00s CPU      0.00s WALL (       7 calls)
     fftw         :      0.02s CPU      0.01s WALL (     100 calls)


     PWSCF        :      0.12s CPU      0.41s WALL


   This run was terminated on:  18:11:46  22Feb2019            

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