
     Program PWSCF v.6.1 (svn rev. 13591M) starts on 12Jul2017 at 10:15:48 

     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-ncpp.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     55                 1459     1459     283



     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      = PZ ( 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.bhs
     MD5 check sum: a27a73b327aba9ec6bb45d294069e23f
     Pseudo is Norm-conserving, Zval =  4.0
     From published tables, or generated by old fitcar code (analytical 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   0.2500000   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    7.99900, renormalised to    8.00000
     Starting wfc are   18 randomized atomic wfcs

     total cpu time spent up to now is        0.1 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 =  7.96E-04,  avg # of iterations =  1.0

     total cpu time spent up to now is        0.1 secs

     total energy              =     -15.83637767 Ry
     Harris-Foulkes estimate   =     -15.85758351 Ry
     estimated scf accuracy    <       0.06475710 Ry

     iteration #  2     ecut=    12.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  8.09E-04,  avg # of iterations =  1.0

     total cpu time spent up to now is        0.1 secs

     total energy              =     -15.83927443 Ry
     Harris-Foulkes estimate   =     -15.83963130 Ry
     estimated scf accuracy    <       0.00242740 Ry

     iteration #  3     ecut=    12.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.03E-05,  avg # of iterations =  2.5

     total cpu time spent up to now is        0.1 secs

     total energy              =     -15.83975392 Ry
     Harris-Foulkes estimate   =     -15.83977528 Ry
     estimated scf accuracy    <       0.00006147 Ry

     iteration #  4     ecut=    12.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  7.68E-07,  avg # of iterations =  2.0

     total cpu time spent up to now is        0.1 secs

     total energy              =     -15.83976471 Ry
     Harris-Foulkes estimate   =     -15.83976620 Ry
     estimated scf accuracy    <       0.00000391 Ry

     iteration #  5     ecut=    12.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.89E-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):

    -4.9627   2.3059   5.4686   5.4686

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

    -3.0107  -0.1465   2.6235   3.9834

     highest occupied level (ev):     5.4686

!    total energy              =     -15.83976536 Ry
     Harris-Foulkes estimate   =     -15.83976538 Ry
     estimated scf accuracy    <       0.00000004 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =       4.78714168 Ry
     hartree contribution      =       1.08788645 Ry
     xc contribution           =      -4.81503490 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=  -54.09
  -0.00036772  -0.00000000   0.00000000        -54.09     -0.00      0.00
  -0.00000000  -0.00036772  -0.00000000         -0.00    -54.09     -0.00
   0.00000000  -0.00000000  -0.00036772          0.00     -0.00    -54.09


     Writing output data file pwscf.save

     init_run     :      0.04s CPU      0.04s 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      0.01s WALL (       1 calls)
     potinit      :      0.00s CPU      0.00s WALL (       1 calls)

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

     Called by sum_band:

     Called by *egterg:
     h_psi        :      0.02s CPU      0.01s WALL (      36 calls)
     g_psi        :      0.00s CPU      0.00s WALL (      22 calls)
     cdiaghg      :      0.00s CPU      0.00s WALL (      32 calls)

     Called by h_psi:
     h_psi:pot    :      0.02s CPU      0.01s WALL (      36 calls)
     h_psi:calbec :      0.00s CPU      0.00s WALL (      36 calls)
     vloc_psi     :      0.01s CPU      0.01s WALL (      36 calls)
     add_vuspsi   :      0.00s CPU      0.00s WALL (      36 calls)

     General routines
     calbec       :      0.00s CPU      0.00s WALL (      38 calls)
     fft          :      0.00s CPU      0.00s WALL (      28 calls)
     fftw         :      0.02s CPU      0.01s WALL (     360 calls)


     PWSCF        :     0.16s CPU         0.17s WALL


   This run was terminated on:  10:15:49  12Jul2017            

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