
     Program PWSCF v.5.0.2 (svn rev. 9398) starts on 24Oct2012 at 10:59:30 

     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.php

     Serial version

     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
     Waiting for input...
     Reading input from standard input
 
     G-vector sticks info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Sum        2701    1789    577                33063    17971    3265
 


     bravais-lattice index     =            6
     lattice parameter (alat)  =      15.0000  a.u.
     unit-cell volume          =    1066.5000 (a.u.)^3
     number of atoms/cell      =            1
     number of atomic types    =            1
     number of electrons       =        11.00
     number of Kohn-Sham states=           10
     kinetic-energy cutoff     =      25.0000  Ry
     charge density cutoff     =     150.0000  Ry
     convergence threshold     =      1.0E-08
     mixing beta               =       0.6000
     number of iterations used =            8  plain     mixing
     Exchange-correlation      = LDA ( 1 1 0 0 0)
     EXX-fraction              =        0.00

     celldm(1)=  15.000000  celldm(2)=   0.000000  celldm(3)=   0.316000
     celldm(4)=   0.000000  celldm(5)=   0.000000  celldm(6)=   0.000000

     crystal axes: (cart. coord. in units of alat)
               a(1) = (   1.000000   0.000000   0.000000 )  
               a(2) = (   0.000000   1.000000   0.000000 )  
               a(3) = (   0.000000   0.000000   0.316000 )  

     reciprocal axes: (cart. coord. in units 2 pi/alat)
               b(1) = (  1.000000  0.000000  0.000000 )  
               b(2) = (  0.000000  1.000000  0.000000 )  
               b(3) = (  0.000000  0.000000  3.164557 )  


     PseudoPot. # 1 for Au read from file:
     /home/sclauzero/Codes/espresso/SVN/serial/pseudo/Au.pz-rrkjus_aewfc.UPF
     MD5 check sum: a6a73ca633fd0b71782ee3cea1e65e2b
     Pseudo is Ultrasoft, Zval = 11.0
     Generated using "atomic" code by A. Dal Corso  (Quantum ESPRESSO distribution)
     Using radial grid of 1279 points,  3 beta functions with: 
                l(1) =   1
                l(2) =   2
                l(3) =   2
     Q(r) pseudized with 0 coefficients 


     atomic species   valence    mass     pseudopotential
        Au            11.00   196.96600     Au( 1.00)

     16 Sym. Ops., with inversion, found



   Cartesian axes

     site n.     atom                  positions (alat units)
         1           Au  tau(   1) = (   0.0000000   0.0000000   0.0000000  )

     number of k points=    12  Methfessel-Paxton smearing, width (Ry)=  0.0100
                       cart. coord. in units 2pi/alat
        k(    1) = (   0.2500000   0.2500000   0.0659283), wk =   0.1666667
        k(    2) = (   0.2500000   0.2500000   0.1977848), wk =   0.1666667
        k(    3) = (   0.2500000   0.2500000   0.3296414), wk =   0.1666667
        k(    4) = (   0.2500000   0.2500000   0.4614979), wk =   0.1666667
        k(    5) = (   0.2500000   0.2500000   0.5933544), wk =   0.1666667
        k(    6) = (   0.2500000   0.2500000   0.7252110), wk =   0.1666667
        k(    7) = (   0.2500000   0.2500000   0.8570675), wk =   0.1666667
        k(    8) = (   0.2500000   0.2500000   0.9889241), wk =   0.1666667
        k(    9) = (   0.2500000   0.2500000   1.1207806), wk =   0.1666667
        k(   10) = (   0.2500000   0.2500000   1.2526371), wk =   0.1666667
        k(   11) = (   0.2500000   0.2500000   1.3844937), wk =   0.1666667
        k(   12) = (   0.2500000   0.2500000   1.5163502), wk =   0.1666667

     Dense  grid:    33063 G-vectors     FFT dimensions: (  60,  60,  20)

     Smooth grid:    17971 G-vectors     FFT dimensions: (  48,  48,  15)

     Largest allocated arrays     est. size (Mb)     dimensions
        Kohn-Sham Wavefunctions         0.35 Mb     (   2268,   10)
        NL pseudopotentials             0.45 Mb     (   2268,   13)
        Each V/rho on FFT grid          1.10 Mb     (  72000)
        Each G-vector array             0.25 Mb     (  33063)
        G-vector shells                 0.02 Mb     (   1971)
     Largest temporary arrays     est. size (Mb)     dimensions
        Auxiliary wavefunctions         1.38 Mb     (   2268,   40)
        Each subspace H/S matrix        0.02 Mb     (  40,  40)
        Each <psi_i|beta_j> matrix      0.00 Mb     (     13,   10)
        Arrays for rho mixing           8.79 Mb     (  72000,   8)

     Initial potential from superposition of free atoms

     starting charge   10.99992, renormalised to   11.00000

     negative rho (up, down):  0.809E-05 0.000E+00
     Starting wfc are    9 randomized atomic wfcs

     total cpu time spent up to now is        1.0 secs

     per-process dynamical memory:    19.5 Mb

     Self-consistent Calculation

     iteration #  1     ecut=    25.00 Ry     beta=0.60
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations =  5.7

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

     Davidson diagonalization with overlap
     ethr =  6.68E-04,  avg # of iterations =  1.0

     negative rho (up, down):  0.909E-05 0.000E+00

     total cpu time spent up to now is        2.4 secs

     total energy              =     -66.64440812 Ry
     Harris-Foulkes estimate   =     -66.69504749 Ry
     estimated scf accuracy    <       0.07536935 Ry

     iteration #  2     ecut=    25.00 Ry     beta=0.60
     Davidson diagonalization with overlap
     ethr =  6.85E-04,  avg # of iterations =  2.0

     negative rho (up, down):  0.480E-04 0.000E+00

     total cpu time spent up to now is        3.1 secs

     total energy              =     -66.67011084 Ry
     Harris-Foulkes estimate   =     -66.70142163 Ry
     estimated scf accuracy    <       0.07318059 Ry

     iteration #  3     ecut=    25.00 Ry     beta=0.60
     Davidson diagonalization with overlap
     ethr =  6.65E-04,  avg # of iterations =  1.5

     negative rho (up, down):  0.211E-04 0.000E+00

     total cpu time spent up to now is        3.7 secs

     total energy              =     -66.67891660 Ry
     Harris-Foulkes estimate   =     -66.67912263 Ry
     estimated scf accuracy    <       0.00037614 Ry

     iteration #  4     ecut=    25.00 Ry     beta=0.60
     Davidson diagonalization with overlap
     ethr =  3.42E-06,  avg # of iterations =  6.8

     negative rho (up, down):  0.179E-04 0.000E+00

     total cpu time spent up to now is        4.7 secs

     total energy              =     -66.67915074 Ry
     Harris-Foulkes estimate   =     -66.67921965 Ry
     estimated scf accuracy    <       0.00021746 Ry

     iteration #  5     ecut=    25.00 Ry     beta=0.60
     Davidson diagonalization with overlap
     ethr =  1.98E-06,  avg # of iterations =  1.0

     negative rho (up, down):  0.200E-04 0.000E+00

     total cpu time spent up to now is        5.4 secs

     total energy              =     -66.67916702 Ry
     Harris-Foulkes estimate   =     -66.67917110 Ry
     estimated scf accuracy    <       0.00001314 Ry

     iteration #  6     ecut=    25.00 Ry     beta=0.60
     Davidson diagonalization with overlap
     ethr =  1.19E-07,  avg # of iterations =  1.6

     negative rho (up, down):  0.204E-04 0.000E+00

     total cpu time spent up to now is        6.0 secs

     total energy              =     -66.67916823 Ry
     Harris-Foulkes estimate   =     -66.67916844 Ry
     estimated scf accuracy    <       0.00000063 Ry

     iteration #  7     ecut=    25.00 Ry     beta=0.60
     Davidson diagonalization with overlap
     ethr =  5.75E-09,  avg # of iterations =  2.1

     negative rho (up, down):  0.206E-04 0.000E+00

     total cpu time spent up to now is        6.6 secs

     End of self-consistent calculation

          k = 0.2500 0.2500 0.0659 (  2253 PWs)   bands (ev):

   -10.1643  -6.1103  -6.1102  -5.7976  -4.5874  -4.5873  -0.4483  -0.4331
     2.4061   3.3089

          k = 0.2500 0.2500 0.1978 (  2252 PWs)   bands (ev):

    -9.9836  -6.0890  -6.0890  -5.7471  -4.7635  -4.7635  -0.2794  -0.2627
     2.4965   3.3887

          k = 0.2500 0.2500 0.3296 (  2255 PWs)   bands (ev):

    -9.6264  -6.0479  -6.0479  -5.6464  -5.0732  -5.0731   0.0244   0.0441
     2.6756   3.5481

          k = 0.2500 0.2500 0.4615 (  2250 PWs)   bands (ev):

    -9.1021  -5.9891  -5.9891  -5.4962  -5.4617  -5.4617   0.4244   0.4483
     2.9408   3.7874

          k = 0.2500 0.2500 0.5934 (  2248 PWs)   bands (ev):

    -8.4269  -5.9163  -5.9163  -5.8833  -5.8832  -5.2948   0.8948   0.9238
     3.2886   4.1066

          k = 0.2500 0.2500 0.7252 (  2231 PWs)   bands (ev):

    -7.6298  -6.3039  -6.3039  -5.8339  -5.8338  -5.0336   1.4236   1.4579
     3.7159   4.5060

          k = 0.2500 0.2500 0.8571 (  2241 PWs)   bands (ev):

    -6.7695  -6.6994  -6.6994  -5.7474  -5.7473  -4.6806   2.0065   2.0455
     4.2203   4.9859

          k = 0.2500 0.2500 0.9889 (  2248 PWs)   bands (ev):

    -7.0518  -7.0518  -5.9668  -5.6625  -5.6624  -4.1462   2.6420   2.6845
     4.7996   5.5467

          k = 0.2500 0.2500 1.1208 (  2258 PWs)   bands (ev):

    -7.3477  -7.3477  -5.5854  -5.5853  -5.3795  -3.3122   3.3269   3.3709
     5.4510   6.1888

          k = 0.2500 0.2500 1.2526 (  2258 PWs)   bands (ev):

    -7.5775  -7.5775  -5.5215  -5.5214  -5.0223  -2.2128   4.0497   4.0919
     5.2994   6.1678

          k = 0.2500 0.2500 1.3845 (  2259 PWs)   bands (ev):

    -7.7344  -7.7344  -5.4758  -5.4758  -4.8165  -1.0024   3.9150   4.7742
     4.8066   6.9014

          k = 0.2500 0.2500 1.5164 (  2268 PWs)   bands (ev):

    -7.8140  -7.8140  -5.4521  -5.4521  -4.7197   0.0552   2.7870   5.3452
     5.3625   7.3183

     the Fermi energy is    -4.5916 ev

!    total energy              =     -66.67916836 Ry
     Harris-Foulkes estimate   =     -66.67916836 Ry
     estimated scf accuracy    <          3.6E-09 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =     -93.20930258 Ry
     hartree contribution      =      50.77873611 Ry
     xc contribution           =     -10.23638940 Ry
     ewald contribution        =     -14.01207428 Ry
     smearing contrib. (-TS)   =      -0.00013821 Ry

     convergence has been achieved in   7 iterations

     Writing output data file Auwire.save
 
     init_run     :      0.87s CPU      0.89s WALL (       1 calls)
     electrons    :      5.44s CPU      5.60s WALL (       1 calls)

     Called by init_run:
     wfcinit      :      0.17s CPU      0.17s WALL (       1 calls)
     potinit      :      0.05s CPU      0.05s WALL (       1 calls)

     Called by electrons:
     c_bands      :      3.76s CPU      3.81s WALL (       8 calls)
     sum_band     :      1.16s CPU      1.20s WALL (       8 calls)
     v_of_rho     :      0.05s CPU      0.06s WALL (       8 calls)
     newd         :      0.44s CPU      0.47s WALL (       8 calls)
     mix_rho      :      0.04s CPU      0.04s WALL (       8 calls)

     Called by c_bands:
     init_us_2    :      0.12s CPU      0.11s WALL (     204 calls)
     cegterg      :      3.56s CPU      3.59s WALL (      96 calls)

     Called by *egterg:
     h_psi        :      3.06s CPU      3.08s WALL (     367 calls)
     s_psi        :      0.08s CPU      0.08s WALL (     367 calls)
     g_psi        :      0.07s CPU      0.08s WALL (     259 calls)
     cdiaghg      :      0.09s CPU      0.08s WALL (     343 calls)

     Called by h_psi:
     add_vuspsi   :      0.08s CPU      0.08s WALL (     367 calls)

     General routines
     calbec       :      0.09s CPU      0.09s WALL (     463 calls)
     fft          :      0.11s CPU      0.11s WALL (      71 calls)
     ffts         :      0.01s CPU      0.02s WALL (      16 calls)
     fftw         :      3.05s CPU      3.07s WALL (    5984 calls)
     interpolate  :      0.05s CPU      0.05s WALL (      16 calls)
     davcio       :      0.00s CPU      0.03s WALL (     300 calls)
 
 
     PWSCF        :     6.48s CPU         6.69s WALL

 
   This run was terminated on:  10:59:37  24Oct2012            

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