
     Program PWSCF v.6.0 (svn rev. 13237) starts on 10Jan2017 at 16:32:32 

     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

     Parallel version (MPI), running on     1 processors
     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

 
     G-vector sticks info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Sum         235     235     85                 2277     2277     531
 

     Title: 
     TDDFPT-EELS Example Si (NC PP)                                             


     bravais-lattice index     =            2
     lattice parameter (alat)  =      10.2630  a.u.
     unit-cell volume          =     270.2521 (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     =      16.0000  Ry
     charge density cutoff     =      64.0000  Ry
     convergence threshold     =      1.0E-10
     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)=  10.263048  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:
     ./Si.pz-vbc.UPF
     MD5 check sum: c7253077ba58528355163ec29b6b8d4c
     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    28.08000     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=     6
                       cart. coord. in units 2pi/alat
        k(    1) = (  -0.1666667   0.1666667   0.1666667), wk =   0.1481481
        k(    2) = (   0.5000000  -0.5000000   0.8333333), wk =   0.4444444
        k(    3) = (   0.1666667  -0.1666667   0.5000000), wk =   0.4444444
        k(    4) = (  -0.1666667  -1.1666667   0.1666667), wk =   0.4444444
        k(    5) = (  -0.5000000  -0.8333333  -0.1666667), wk =   0.4444444
        k(    6) = (   0.5000000  -0.5000000  -0.5000000), wk =   0.0740741

     Dense  grid:     2277 G-vectors     FFT dimensions: (  20,  20,  20)

     Estimated max dynamical RAM per process >       1.70MB

     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        0.1 secs

     per-process dynamical memory:    10.8 Mb

     Self-consistent Calculation

     iteration #  1     ecut=    16.00 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 =  7.53E-04,  avg # of iterations =  1.0

     total cpu time spent up to now is        0.1 secs

     total energy              =     -15.83439599 Ry
     Harris-Foulkes estimate   =     -15.85452349 Ry
     estimated scf accuracy    <       0.05977403 Ry

     iteration #  2     ecut=    16.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  7.47E-04,  avg # of iterations =  1.0

     total cpu time spent up to now is        0.1 secs

     total energy              =     -15.83728935 Ry
     Harris-Foulkes estimate   =     -15.83760665 Ry
     estimated scf accuracy    <       0.00215798 Ry

     iteration #  3     ecut=    16.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.70E-05,  avg # of iterations =  2.5

     total cpu time spent up to now is        0.1 secs

     total energy              =     -15.83768963 Ry
     Harris-Foulkes estimate   =     -15.83771840 Ry
     estimated scf accuracy    <       0.00006534 Ry

     iteration #  4     ecut=    16.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  8.17E-07,  avg # of iterations =  2.3

     total cpu time spent up to now is        0.1 secs

     total energy              =     -15.83770515 Ry
     Harris-Foulkes estimate   =     -15.83770771 Ry
     estimated scf accuracy    <       0.00000576 Ry

     iteration #  5     ecut=    16.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  7.20E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is        0.1 secs

     total energy              =     -15.83770599 Ry
     Harris-Foulkes estimate   =     -15.83770602 Ry
     estimated scf accuracy    <       0.00000005 Ry

     iteration #  6     ecut=    16.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  6.60E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is        0.2 secs

     total energy              =     -15.83770602 Ry
     Harris-Foulkes estimate   =     -15.83770602 Ry
     estimated scf accuracy    <          9.5E-10 Ry

     iteration #  7     ecut=    16.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.19E-11,  avg # of iterations =  2.5

     total cpu time spent up to now is        0.2 secs

     End of self-consistent calculation

          k =-0.1667 0.1667 0.1667 (   295 PWs)   bands (ev):

    -5.5000   3.6872   5.6150   5.6150

          k = 0.5000-0.5000 0.8333 (   295 PWs)   bands (ev):

    -3.7489   0.0654   3.0016   4.7602

          k = 0.1667-0.1667 0.5000 (   294 PWs)   bands (ev):

    -4.5613   1.6455   4.0639   4.3088

          k =-0.1667-1.1667 0.1667 (   290 PWs)   bands (ev):

    -2.7894  -0.4621   2.4051   3.4960

          k =-0.5000-0.8333-0.1667 (   286 PWs)   bands (ev):

    -2.5745  -0.7519   2.0277   3.2815

          k = 0.5000-0.5000-0.5000 (   272 PWs)   bands (ev):

    -3.5083  -0.9101   4.8631   4.8631

     highest occupied level (ev):     5.6150

!    total energy              =     -15.83770602 Ry
     Harris-Foulkes estimate   =     -15.83770602 Ry
     estimated scf accuracy    <          2.7E-12 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =       4.65945393 Ry
     hartree contribution      =       1.09318458 Ry
     xc contribution           =      -4.79440462 Ry
     ewald contribution        =     -16.79593991 Ry

     convergence has been achieved in   7 iterations

     Writing output data file Si.save
 
     init_run     :      0.04s CPU      0.04s WALL (       1 calls)
     electrons    :      0.11s CPU      0.11s 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)

     Called by electrons:
     c_bands      :      0.08s CPU      0.08s WALL (       8 calls)
     sum_band     :      0.02s CPU      0.02s WALL (       8 calls)
     v_of_rho     :      0.01s CPU      0.00s WALL (       8 calls)
     mix_rho      :      0.00s CPU      0.00s WALL (       8 calls)

     Called by c_bands:
     init_us_2    :      0.00s CPU      0.01s WALL (     102 calls)
     cegterg      :      0.08s CPU      0.08s WALL (      48 calls)

     Called by sum_band:

     Called by *egterg:
     h_psi        :      0.07s CPU      0.07s WALL (     152 calls)
     g_psi        :      0.00s CPU      0.00s WALL (      98 calls)
     cdiaghg      :      0.01s CPU      0.01s WALL (     140 calls)

     Called by h_psi:
     h_psi:pot    :      0.07s CPU      0.07s WALL (     152 calls)
     h_psi:calbec :      0.00s CPU      0.00s WALL (     152 calls)
     vloc_psi     :      0.06s CPU      0.06s WALL (     152 calls)
     add_vuspsi   :      0.00s CPU      0.00s WALL (     152 calls)

     General routines
     calbec       :      0.00s CPU      0.00s WALL (     152 calls)
     fft          :      0.00s CPU      0.00s WALL (      33 calls)
     fftw         :      0.06s CPU      0.06s WALL (    1332 calls)
     davcio       :      0.00s CPU      0.00s WALL (       6 calls)
 
     Parallel routines
     fft_scatter  :      0.01s CPU      0.01s WALL (    1365 calls)
 
     PWSCF        :     0.21s CPU         0.21s WALL

 
   This run was terminated on:  16:32:32  10Jan2017            

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