
     Program PWSCF v.5.0.2 (svn rev. 9398) starts on 24Oct2012 at 10:59:37 

     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
               file C.pz-rrkjus.UPF: wavefunction(s)  2S renormalized
               file O.pz-rrkjus.UPF: wavefunction(s)  2S renormalized
 
     G-vector sticks info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Sum        2701    1789    481               198643   107943   14943
 


     bravais-lattice index     =            6
     lattice parameter (alat)  =      15.0000  a.u.
     unit-cell volume          =    6399.0000 (a.u.)^3
     number of atoms/cell      =            8
     number of atomic types    =            3
     number of electrons       =        76.00
     number of Kohn-Sham states=           46
     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      =  SLA  PZ   NOGX NOGC ( 1 1 0 0 0)
     EXX-fraction              =        0.00

     celldm(1)=  15.000000  celldm(2)=   0.000000  celldm(3)=   1.896000
     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   1.896000 )  

     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  0.527426 )  


     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 


     PseudoPot. # 2 for C  read from file:
     /home/sclauzero/Codes/espresso/SVN/serial/pseudo/C.pz-rrkjus.UPF
     MD5 check sum: a648be5dbf3fafdfb4e35f5396849845
     Pseudo is Ultrasoft, Zval =  4.0
     Generated by new atomic code, or converted to UPF format
     Using radial grid of 1425 points,  4 beta functions with: 
                l(1) =   0
                l(2) =   0
                l(3) =   1
                l(4) =   1
     Q(r) pseudized with 0 coefficients 


     PseudoPot. # 3 for O  read from file:
     /home/sclauzero/Codes/espresso/SVN/serial/pseudo/O.pz-rrkjus.UPF
     MD5 check sum: 24fb942a68ef5d262e498166c462ef4a
     Pseudo is Ultrasoft, Zval =  6.0
     Generated by new atomic code, or converted to UPF format
     Using radial grid of 1269 points,  4 beta functions with: 
                l(1) =   0
                l(2) =   0
                l(3) =   1
                l(4) =   1
     Q(r) pseudized with 0 coefficients 


     atomic species   valence    mass     pseudopotential
        Au            11.00   196.96600     Au( 1.00)
        C              4.00    12.01070     C ( 1.00)
        O              6.00    15.99940     O ( 1.00)

      4 Sym. Ops. (no inversion) found



   Cartesian axes

     site n.     atom                  positions (alat units)
         1           C   tau(   1) = (   0.2383575   0.0000000   0.9480000  )
         2           O   tau(   2) = (   0.3813467   0.0000000   0.9480000  )
         3           Au  tau(   3) = (   0.0000000   0.0000000   0.0000000  )
         4           Au  tau(   4) = (   0.0000000   0.0000000   0.3160000  )
         5           Au  tau(   5) = (   0.0000000   0.0000000   0.6320000  )
         6           Au  tau(   6) = (   0.0000000   0.0000000   0.9480000  )
         7           Au  tau(   7) = (   0.0000000   0.0000000   1.2640000  )
         8           Au  tau(   8) = (   0.0000000   0.0000000   1.5800000  )

     number of k points=     2  Methfessel-Paxton smearing, width (Ry)=  0.0100
                       cart. coord. in units 2pi/alat
        k(    1) = (   0.2500000   0.2500000   0.0659283), wk =   1.0000000
        k(    2) = (   0.2500000   0.2500000   0.1977848), wk =   1.0000000

     Dense  grid:   198643 G-vectors     FFT dimensions: (  60,  60, 120)

     Smooth grid:   107943 G-vectors     FFT dimensions: (  48,  48,  96)

     Largest allocated arrays     est. size (Mb)     dimensions
        Kohn-Sham Wavefunctions         9.49 Mb     (  13525,   46)
        NL pseudopotentials            19.40 Mb     (  13525,   94)
        Each V/rho on FFT grid          6.59 Mb     ( 432000)
        Each G-vector array             1.52 Mb     ( 198643)
        G-vector shells                 0.08 Mb     (  11097)
     Largest temporary arrays     est. size (Mb)     dimensions
        Auxiliary wavefunctions        37.97 Mb     (  13525,  184)
        Each subspace H/S matrix        0.52 Mb     ( 184, 184)
        Each <psi_i|beta_j> matrix      0.07 Mb     (     94,   46)
        Arrays for rho mixing          52.73 Mb     ( 432000,   8)

     Initial potential from superposition of free atoms
     Check: negative starting charge=   -0.002638

     starting charge   75.99948, renormalised to   76.00000

     negative rho (up, down):  0.264E-02 0.000E+00
     Starting wfc are   62 randomized atomic wfcs

     total cpu time spent up to now is        6.1 secs

     per-process dynamical memory:   134.7 Mb

     Self-consistent Calculation

     iteration #  1     ecut=    25.00 Ry     beta=0.60
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations =  3.0

     negative rho (up, down):  0.293E-02 0.000E+00

     total cpu time spent up to now is       13.7 secs

     total energy              =    -442.42019469 Ry
     Harris-Foulkes estimate   =    -443.52329811 Ry
     estimated scf accuracy    <       1.49029136 Ry

     iteration #  2     ecut=    25.00 Ry     beta=0.60
     Davidson diagonalization with overlap
     ethr =  1.96E-03,  avg # of iterations =  3.0

     negative rho (up, down):  0.483E-02 0.000E+00

     total cpu time spent up to now is       22.4 secs

     total energy              =    -441.33200196 Ry
     Harris-Foulkes estimate   =    -444.95177407 Ry
     estimated scf accuracy    <      18.51471565 Ry

     iteration #  3     ecut=    25.00 Ry     beta=0.60
     Davidson diagonalization with overlap
     ethr =  1.96E-03,  avg # of iterations =  5.0

     negative rho (up, down):  0.597E-02 0.000E+00

     total cpu time spent up to now is       30.9 secs

     total energy              =    -443.10855095 Ry
     Harris-Foulkes estimate   =    -443.68443011 Ry
     estimated scf accuracy    <       1.60689119 Ry

     iteration #  4     ecut=    25.00 Ry     beta=0.60
     Davidson diagonalization with overlap
     ethr =  1.96E-03,  avg # of iterations =  2.0

     negative rho (up, down):  0.398E-02 0.000E+00

     total cpu time spent up to now is       37.8 secs

     total energy              =    -443.26707150 Ry
     Harris-Foulkes estimate   =    -443.30540038 Ry
     estimated scf accuracy    <       0.15586045 Ry

     iteration #  5     ecut=    25.00 Ry     beta=0.60
     Davidson diagonalization with overlap
     ethr =  2.05E-04,  avg # of iterations =  4.0

     negative rho (up, down):  0.360E-02 0.000E+00

     total cpu time spent up to now is       45.6 secs

     total energy              =    -443.26202805 Ry
     Harris-Foulkes estimate   =    -443.28208550 Ry
     estimated scf accuracy    <       0.05606070 Ry

     iteration #  6     ecut=    25.00 Ry     beta=0.60
     Davidson diagonalization with overlap
     ethr =  7.38E-05,  avg # of iterations =  2.0

     negative rho (up, down):  0.344E-02 0.000E+00

     total cpu time spent up to now is       53.0 secs

     total energy              =    -443.26900323 Ry
     Harris-Foulkes estimate   =    -443.27033580 Ry
     estimated scf accuracy    <       0.00471925 Ry

     iteration #  7     ecut=    25.00 Ry     beta=0.60
     Davidson diagonalization with overlap
     ethr =  6.21E-06,  avg # of iterations =  4.5

     negative rho (up, down):  0.343E-02 0.000E+00

     total cpu time spent up to now is       60.9 secs

     total energy              =    -443.26946179 Ry
     Harris-Foulkes estimate   =    -443.27010421 Ry
     estimated scf accuracy    <       0.00220911 Ry

     iteration #  8     ecut=    25.00 Ry     beta=0.60
     Davidson diagonalization with overlap
     ethr =  2.91E-06,  avg # of iterations =  1.0

     negative rho (up, down):  0.343E-02 0.000E+00

     total cpu time spent up to now is       67.7 secs

     total energy              =    -443.26973288 Ry
     Harris-Foulkes estimate   =    -443.26977285 Ry
     estimated scf accuracy    <       0.00023532 Ry

     iteration #  9     ecut=    25.00 Ry     beta=0.60
     Davidson diagonalization with overlap
     ethr =  3.10E-07,  avg # of iterations =  2.0

     negative rho (up, down):  0.343E-02 0.000E+00

     total cpu time spent up to now is       75.1 secs

     total energy              =    -443.26973185 Ry
     Harris-Foulkes estimate   =    -443.26977180 Ry
     estimated scf accuracy    <       0.00011598 Ry

     iteration # 10     ecut=    25.00 Ry     beta=0.60
     Davidson diagonalization with overlap
     ethr =  1.53E-07,  avg # of iterations =  2.0

     negative rho (up, down):  0.343E-02 0.000E+00

     total cpu time spent up to now is       82.5 secs

     total energy              =    -443.26974261 Ry
     Harris-Foulkes estimate   =    -443.26974719 Ry
     estimated scf accuracy    <       0.00001024 Ry

     iteration # 11     ecut=    25.00 Ry     beta=0.60
     Davidson diagonalization with overlap
     ethr =  1.35E-08,  avg # of iterations =  2.5

     negative rho (up, down):  0.343E-02 0.000E+00

     total cpu time spent up to now is       90.8 secs

     total energy              =    -443.26974371 Ry
     Harris-Foulkes estimate   =    -443.26974831 Ry
     estimated scf accuracy    <       0.00001076 Ry

     iteration # 12     ecut=    25.00 Ry     beta=0.60
     Davidson diagonalization with overlap
     ethr =  1.35E-08,  avg # of iterations =  2.0

     negative rho (up, down):  0.343E-02 0.000E+00

     total cpu time spent up to now is       98.1 secs

     total energy              =    -443.26974578 Ry
     Harris-Foulkes estimate   =    -443.26974620 Ry
     estimated scf accuracy    <       0.00000209 Ry

     iteration # 13     ecut=    25.00 Ry     beta=0.60
     Davidson diagonalization with overlap
     ethr =  2.75E-09,  avg # of iterations =  1.0

     negative rho (up, down):  0.343E-02 0.000E+00

     total cpu time spent up to now is      104.9 secs

     total energy              =    -443.26974600 Ry
     Harris-Foulkes estimate   =    -443.26974600 Ry
     estimated scf accuracy    <       0.00000002 Ry

     iteration # 14     ecut=    25.00 Ry     beta=0.60
     Davidson diagonalization with overlap
     ethr =  2.51E-11,  avg # of iterations =  3.0

     negative rho (up, down):  0.343E-02 0.000E+00

     total cpu time spent up to now is      113.3 secs

     End of self-consistent calculation

          k = 0.2500 0.2500 0.0659 ( 13525 PWs)   bands (ev):

   -28.5885 -14.3430 -12.0314 -11.4344 -11.3980 -10.1563  -8.9265  -8.5906
    -8.3168  -8.3120  -7.9273  -7.2925  -6.7623  -6.7015  -6.5423  -6.4694
    -5.5775  -5.4988  -5.4270  -5.3711  -5.3605  -5.3544  -5.3475  -5.0718
    -5.0325  -5.0318  -4.9746  -4.9558  -4.9143  -4.9110  -4.9068  -4.7144
    -4.5381  -4.5374  -4.2693  -3.9607  -3.8797  -3.8646  -3.6130  -2.8572
    -2.0405  -1.2447   0.1694   0.3895   0.6875   0.8746

          k = 0.2500 0.2500 0.1978 ( 13496 PWs)   bands (ev):

   -28.5884 -14.3429 -12.0311 -11.4334 -11.3975 -10.1101  -8.9443  -8.9124
    -8.3167  -8.3107  -7.3655  -7.1412  -6.8412  -6.8031  -6.3563  -6.2663
    -6.2342  -5.8096  -5.7223  -5.3807  -5.3692  -5.3493  -5.3377  -5.0443
    -5.0345  -5.0297  -4.9261  -4.9097  -4.8877  -4.7716  -4.6643  -4.5386
    -4.5370  -4.4800  -4.3779  -4.0872  -3.9806  -3.9792  -3.5447  -2.3001
    -2.0293  -1.1693  -0.0695   0.2989   0.4511   0.5448

     the Fermi energy is    -3.7635 ev

!    total energy              =    -443.26974600 Ry
     Harris-Foulkes estimate   =    -443.26974601 Ry
     estimated scf accuracy    <          3.9E-09 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =    -654.06694916 Ry
     hartree contribution      =     353.92408106 Ry
     xc contribution           =     -71.57432578 Ry
     ewald contribution        =     -71.55550928 Ry
     smearing contrib. (-TS)   =       0.00295715 Ry

     convergence has been achieved in  14 iterations

     Forces acting on atoms (Ry/au):

     atom    1 type  2   force =    -0.01161025    0.00000000    0.00000000
     atom    2 type  3   force =     0.01193461    0.00000000    0.00000000
     atom    3 type  1   force =    -0.00975975    0.00000000    0.00000000
     atom    4 type  1   force =     0.00022449    0.00000000    0.00487884
     atom    5 type  1   force =     0.00411060    0.00000000   -0.01889423
     atom    6 type  1   force =     0.00076521    0.00000000    0.00000000
     atom    7 type  1   force =     0.00411060    0.00000000    0.01889423
     atom    8 type  1   force =     0.00022449    0.00000000   -0.00487884

     Total force =     0.034184     Total SCF correction =     0.000207

     Writing output data file Auwire_CO.save
 
     init_run     :      5.86s CPU      5.97s WALL (       1 calls)
     electrons    :    104.41s CPU    107.18s WALL (       1 calls)
     forces       :      3.77s CPU      3.82s WALL (       1 calls)

     Called by init_run:
     wfcinit      :      2.09s CPU      2.13s WALL (       1 calls)
     potinit      :      0.71s CPU      0.72s WALL (       1 calls)

     Called by electrons:
     c_bands      :     56.84s CPU     58.54s WALL (      14 calls)
     sum_band     :     26.96s CPU     27.57s WALL (      14 calls)
     v_of_rho     :      0.68s CPU      0.69s WALL (      15 calls)
     newd         :     19.77s CPU     20.20s WALL (      15 calls)
     mix_rho      :      0.79s CPU      0.81s WALL (      14 calls)

     Called by c_bands:
     init_us_2    :      0.58s CPU      0.59s WALL (      60 calls)
     cegterg      :     54.88s CPU     56.40s WALL (      28 calls)

     Called by *egterg:
     h_psi        :     43.98s CPU     44.26s WALL (     104 calls)
     s_psi        :      2.82s CPU      2.85s WALL (     104 calls)
     g_psi        :      0.56s CPU      0.57s WALL (      74 calls)
     cdiaghg      :      0.47s CPU      0.47s WALL (     102 calls)

     Called by h_psi:
     add_vuspsi   :      2.82s CPU      2.84s WALL (     104 calls)

     General routines
     calbec       :      3.97s CPU      3.99s WALL (     134 calls)
     fft          :      1.73s CPU      1.73s WALL (     133 calls)
     ffts         :      0.23s CPU      0.23s WALL (      29 calls)
     fftw         :     41.82s CPU     42.14s WALL (    7702 calls)
     interpolate  :      0.69s CPU      0.70s WALL (      29 calls)
     davcio       :      0.00s CPU      0.26s WALL (      88 calls)
 
 
     PWSCF        :  1m54.27s CPU     1m57.26s WALL

 
   This run was terminated on:  11: 1:34  24Oct2012            

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