
     Program PWSCF v.6.1 (svn rev. 13591M) starts on 12Jul2017 at 10:15:47 

     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 scf-kcrys.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

     G-vector sticks info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Sum         163     163     61                 1459     1459     331



     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/trunk/espresso/test-suite/..//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    28.08600     Si( 1.00)

     24 Sym. Ops. (no inversion) found
          (note: 24 additional sym.ops. were found but ignored
           their fractional translations are incommensurate with FFT grid)


   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=     2
                       cart. coord. in units 2pi/alat
        k(    1) = (   0.2500000   0.2500000   0.2500000), wk =   0.5000000
        k(    2) = (   0.2500000   0.7500000   0.7500000), wk =   1.5000000

     Dense  grid:     1459 G-vectors     FFT dimensions: (  15,  15,  15)

     Estimated max dynamical RAM per process >       1.08 MB

     Initial potential from superposition of free atoms

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

     total cpu time spent up to now is        0.0 secs

     per-process dynamical memory:     1.0 Mb

     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

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

     Davidson diagonalization with overlap
     ethr =  7.94E-04,  avg # of iterations =  1.0

     total cpu time spent up to now is        0.0 secs

     total energy              =     -15.79103206 Ry
     Harris-Foulkes estimate   =     -15.81239448 Ry
     estimated scf accuracy    <       0.06375573 Ry

     iteration #  2     ecut=    12.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  7.97E-04,  avg # of iterations =  1.0

     total cpu time spent up to now is        0.1 secs

     total energy              =     -15.79409374 Ry
     Harris-Foulkes estimate   =     -15.79442009 Ry
     estimated scf accuracy    <       0.00230336 Ry

     iteration #  3     ecut=    12.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.88E-05,  avg # of iterations =  2.0

     total cpu time spent up to now is        0.1 secs

     total energy              =     -15.79447792 Ry
     Harris-Foulkes estimate   =     -15.79450037 Ry
     estimated scf accuracy    <       0.00006305 Ry

     iteration #  4     ecut=    12.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  7.88E-07,  avg # of iterations =  2.0

     total cpu time spent up to now is        0.1 secs

     total energy              =     -15.79449510 Ry
     Harris-Foulkes estimate   =     -15.79449677 Ry
     estimated scf accuracy    <       0.00000446 Ry

     iteration #  5     ecut=    12.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  5.57E-08,  avg # of iterations =  2.5

     total cpu time spent up to now is        0.1 secs

     End of self-consistent calculation

          k = 0.2500 0.2500 0.2500 (   180 PWs)   bands (ev):

    -4.8701   2.3792   5.5371   5.5371

          k = 0.2500 0.7500 0.7500 (   186 PWs)   bands (ev):

    -2.9165  -0.0653   2.6795   4.0355

     highest occupied level (ev):     5.5371

!    total energy              =     -15.79449593 Ry
     Harris-Foulkes estimate   =     -15.79449595 Ry
     estimated scf accuracy    <       0.00000004 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =       4.83378666 Ry
     hartree contribution      =       1.08429043 Ry
     xc contribution           =      -4.81281444 Ry
     ewald contribution        =     -16.89975858 Ry

     convergence has been achieved in   5 iterations


     Computing stress (Cartesian axis) and pressure

          total   stress  (Ry/bohr**3)                   (kbar)     P=  -30.30
  -0.00020597   0.00000000  -0.00000000        -30.30      0.00     -0.00
   0.00000000  -0.00020597   0.00000000          0.00    -30.30      0.00
  -0.00000000   0.00000000  -0.00020597         -0.00      0.00    -30.30


     Writing output data file pwscf.save

     init_run     :      0.02s CPU      0.03s WALL (       1 calls)
     electrons    :      0.02s CPU      0.02s WALL (       1 calls)
     stress       :      0.01s CPU      0.01s WALL (       1 calls)

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

     Called by electrons:
     c_bands      :      0.01s CPU      0.02s WALL (       6 calls)
     sum_band     :      0.01s CPU      0.00s 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 (      28 calls)
     cegterg      :      0.01s CPU      0.01s WALL (      12 calls)

     Called by sum_band:

     Called by *egterg:
     h_psi        :      0.01s CPU      0.01s WALL (      35 calls)
     g_psi        :      0.00s CPU      0.00s WALL (      21 calls)
     cdiaghg      :      0.00s CPU      0.00s WALL (      31 calls)

     Called by h_psi:
     h_psi:pot    :      0.01s CPU      0.01s WALL (      35 calls)
     h_psi:calbec :      0.00s CPU      0.00s WALL (      35 calls)
     vloc_psi     :      0.01s CPU      0.01s WALL (      35 calls)
     add_vuspsi   :      0.00s CPU      0.00s WALL (      35 calls)

     General routines
     calbec       :      0.00s CPU      0.00s WALL (      37 calls)
     fft          :      0.00s CPU      0.00s WALL (      28 calls)
     fftw         :      0.02s CPU      0.01s WALL (     332 calls)


     PWSCF        :     0.15s CPU         0.16s WALL


   This run was terminated on:  10:15:48  12Jul2017            

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