
     Program PWSCF v.5.0.2 (svn rev. 9398) starts on 24Oct2012 at 10:55:49 

     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=    13  Methfessel-Paxton smearing, width (Ry)=  0.0100
                       cart. coord. in units 2pi/alat
        k(    1) = (   0.0000000   0.0000000   0.0000000), wk =   0.0800000
        k(    2) = (   0.0000000   0.0000000   0.1265823), wk =   0.1600000
        k(    3) = (   0.0000000   0.0000000   0.2531646), wk =   0.1600000
        k(    4) = (   0.0000000   0.0000000   0.3797468), wk =   0.1600000
        k(    5) = (   0.0000000   0.0000000   0.5063291), wk =   0.1600000
        k(    6) = (   0.0000000   0.0000000   0.6329114), wk =   0.1600000
        k(    7) = (   0.0000000   0.0000000   0.7594937), wk =   0.1600000
        k(    8) = (   0.0000000   0.0000000   0.8860759), wk =   0.1600000
        k(    9) = (   0.0000000   0.0000000   1.0126582), wk =   0.1600000
        k(   10) = (   0.0000000   0.0000000   1.1392405), wk =   0.1600000
        k(   11) = (   0.0000000   0.0000000   1.2658228), wk =   0.1600000
        k(   12) = (   0.0000000   0.0000000   1.3924051), wk =   0.1600000
        k(   13) = (   0.0000000   0.0000000   1.5189873), wk =   0.1600000

     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     (   2267,   10)
        NL pseudopotentials             0.45 Mb     (   2267,   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     (   2267,   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        1.3 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 =  6.3

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

     Davidson diagonalization with overlap
     ethr =  6.30E-04,  avg # of iterations =  1.6

     negative rho (up, down):  0.563E-05 0.000E+00

     total cpu time spent up to now is        2.8 secs

     total energy              =     -66.64733559 Ry
     Harris-Foulkes estimate   =     -66.69508500 Ry
     estimated scf accuracy    <       0.07093596 Ry

     iteration #  2     ecut=    25.00 Ry     beta=0.60
     Davidson diagonalization with overlap
     ethr =  6.45E-04,  avg # of iterations =  2.0

     negative rho (up, down):  0.346E-04 0.000E+00

     total cpu time spent up to now is        3.5 secs

     total energy              =     -66.67060065 Ry
     Harris-Foulkes estimate   =     -66.69949601 Ry
     estimated scf accuracy    <       0.06714947 Ry

     iteration #  3     ecut=    25.00 Ry     beta=0.60
     Davidson diagonalization with overlap
     ethr =  6.10E-04,  avg # of iterations =  1.8

     negative rho (up, down):  0.996E-05 0.000E+00

     total cpu time spent up to now is        4.2 secs

     total energy              =     -66.67904354 Ry
     Harris-Foulkes estimate   =     -66.67931293 Ry
     estimated scf accuracy    <       0.00048441 Ry

     iteration #  4     ecut=    25.00 Ry     beta=0.60
     Davidson diagonalization with overlap
     ethr =  4.40E-06,  avg # of iterations =  3.8

     negative rho (up, down):  0.817E-05 0.000E+00

     total cpu time spent up to now is        5.1 secs

     total energy              =     -66.67923802 Ry
     Harris-Foulkes estimate   =     -66.67944038 Ry
     estimated scf accuracy    <       0.00065301 Ry

     iteration #  5     ecut=    25.00 Ry     beta=0.60
     Davidson diagonalization with overlap
     ethr =  4.40E-06,  avg # of iterations =  1.0

     negative rho (up, down):  0.908E-05 0.000E+00

     total cpu time spent up to now is        5.7 secs

     total energy              =     -66.67932739 Ry
     Harris-Foulkes estimate   =     -66.67932834 Ry
     estimated scf accuracy    <       0.00000499 Ry

     iteration #  6     ecut=    25.00 Ry     beta=0.60
     Davidson diagonalization with overlap
     ethr =  4.54E-08,  avg # of iterations =  2.0

     negative rho (up, down):  0.104E-04 0.000E+00

     total cpu time spent up to now is        6.5 secs

     total energy              =     -66.67932726 Ry
     Harris-Foulkes estimate   =     -66.67933050 Ry
     estimated scf accuracy    <       0.00001177 Ry

     iteration #  7     ecut=    25.00 Ry     beta=0.60
     Davidson diagonalization with overlap
     ethr =  4.54E-08,  avg # of iterations =  1.5

     negative rho (up, down):  0.107E-04 0.000E+00

     total cpu time spent up to now is        7.1 secs

     total energy              =     -66.67932850 Ry
     Harris-Foulkes estimate   =     -66.67932851 Ry
     estimated scf accuracy    <       0.00000007 Ry

     iteration #  8     ecut=    25.00 Ry     beta=0.60
     Davidson diagonalization with overlap
     ethr =  6.72E-10,  avg # of iterations =  2.2

     negative rho (up, down):  0.107E-04 0.000E+00

     total cpu time spent up to now is        7.8 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  2267 PWs)   bands (ev):

   -10.1679  -6.1047  -6.1035  -5.8082  -4.5441  -4.5441  -0.3634  -0.3634
     1.7585   3.0263

          k = 0.0000 0.0000 0.1266 (  2255 PWs)   bands (ev):

   -10.0843  -6.0948  -6.0936  -5.7848  -4.6284  -4.6284  -0.2799  -0.2799
     1.7951   3.0628

          k = 0.0000 0.0000 0.2532 (  2239 PWs)   bands (ev):

    -9.8354  -6.0656  -6.0645  -5.7149  -4.8608  -4.8608  -0.0470  -0.0470
     1.9052   3.1723

          k = 0.0000 0.0000 0.3797 (  2227 PWs)   bands (ev):

    -9.4267  -6.0188  -6.0176  -5.5991  -5.1953  -5.1953   0.2989   0.2989
     2.0887   3.3549

          k = 0.0000 0.0000 0.5063 (  2227 PWs)   bands (ev):

    -8.8687  -5.9568  -5.9558  -5.5849  -5.5849  -5.4374   0.7256   0.7256
     2.3458   3.6107

          k = 0.0000 0.0000 0.6329 (  2227 PWs)   bands (ev):

    -8.1786  -5.9930  -5.9930  -5.8834  -5.8826  -5.2274   1.2133   1.2133
     2.6769   3.9396

          k = 0.0000 0.0000 0.7595 (  2244 PWs)   bands (ev):

    -7.3882  -6.3929  -6.3929  -5.8024  -5.8017  -4.9570   1.7521   1.7521
     3.0826   4.3419

          k = 0.0000 0.0000 0.8861 (  2256 PWs)   bands (ev):

    -6.7644  -6.7644  -6.5609  -5.7191  -5.7184  -4.5875   2.3377   2.3377
     3.5639   4.8177

          k = 0.0000 0.0000 1.0127 (  2252 PWs)   bands (ev):

    -7.0928  -7.0928  -5.8218  -5.6383  -5.6378  -4.0235   2.9668   2.9668
     4.1223   5.3670

          k = 0.0000 0.0000 1.1392 (  2244 PWs)   bands (ev):

    -7.3675  -7.3675  -5.5654  -5.5652  -5.3001  -3.1718   3.6334   3.6334
     4.7591   5.9899

          k = 0.0000 0.0000 1.2658 (  2252 PWs)   bands (ev):

    -7.5802  -7.5802  -5.5059  -5.5057  -4.9812  -2.0930   4.3217   4.3217
     5.1311   5.4943

          k = 0.0000 0.0000 1.3924 (  2240 PWs)   bands (ev):

    -7.7250  -7.7250  -5.4635  -5.4634  -4.7942  -0.9296   3.8273   4.9847
     4.9847   6.2880

          k = 0.0000 0.0000 1.5190 (  2240 PWs)   bands (ev):

    -7.7982  -7.7982  -5.4416  -5.4412  -4.7059   0.0691   2.7667   5.4731
     5.4731   7.1664

     the Fermi energy is    -4.5659 ev

!    total energy              =     -66.67932850 Ry
     Harris-Foulkes estimate   =     -66.67932851 Ry
     estimated scf accuracy    <          9.6E-09 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =     -93.21756943 Ry
     hartree contribution      =      50.78906100 Ry
     xc contribution           =     -10.23830298 Ry
     ewald contribution        =     -14.01207428 Ry
     smearing contrib. (-TS)   =      -0.00044281 Ry

     convergence has been achieved in   8 iterations

     Writing output data file Auwire.save
 
     init_run     :      0.88s CPU      0.90s WALL (       1 calls)
     electrons    :      6.40s CPU      6.54s WALL (       1 calls)

     Called by init_run:
     wfcinit      :      0.18s CPU      0.19s WALL (       1 calls)
     potinit      :      0.05s CPU      0.05s WALL (       1 calls)

     Called by electrons:
     c_bands      :      4.44s CPU      4.50s WALL (       9 calls)
     sum_band     :      1.38s CPU      1.42s WALL (       9 calls)
     v_of_rho     :      0.06s CPU      0.06s WALL (       9 calls)
     newd         :      0.47s CPU      0.52s WALL (       9 calls)
     mix_rho      :      0.04s CPU      0.04s WALL (       9 calls)

     Called by c_bands:
     init_us_2    :      0.12s CPU      0.13s WALL (     247 calls)
     cegterg      :      4.20s CPU      4.24s WALL (     117 calls)

     Called by *egterg:
     h_psi        :      3.64s CPU      3.65s WALL (     418 calls)
     s_psi        :      0.09s CPU      0.10s WALL (     418 calls)
     g_psi        :      0.09s CPU      0.09s WALL (     288 calls)
     cdiaghg      :      0.07s CPU      0.07s WALL (     392 calls)

     Called by h_psi:
     add_vuspsi   :      0.10s CPU      0.10s WALL (     418 calls)

     General routines
     calbec       :      0.11s CPU      0.11s WALL (     535 calls)
     fft          :      0.13s CPU      0.13s WALL (      80 calls)
     ffts         :      0.02s CPU      0.02s WALL (      18 calls)
     fftw         :      3.66s CPU      3.68s WALL (    7120 calls)
     interpolate  :      0.05s CPU      0.05s WALL (      18 calls)
     davcio       :      0.00s CPU      0.03s WALL (     364 calls)
 
 
     PWSCF        :     7.44s CPU         7.88s WALL

 
   This run was terminated on:  10:55:57  24Oct2012            

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