
     Program PWSCF v.6.0 (svn rev. 13317) starts on 18Feb2017 at 20:44:48 

     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

     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
               file C.pz-rrkjus.UPF: wavefunction(s)  2S renormalized
               file O.pz-rrkjus.UPF: wavefunction(s)  2S renormalized

     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        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 0)

     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:
     /scratch/scitas/nvarini/espresso_trunk_svn/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:
     /scratch/scitas/nvarini/espresso_trunk_svn/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:
     /scratch/scitas/nvarini/espresso_trunk_svn/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  Marzari-Vanderbilt 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)

     Estimated max dynamical RAM per process >     239.36MB

     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):  2.638E-03 0.000E+00
     Starting wfc are   62 randomized atomic wfcs

     total cpu time spent up to now is        4.1 secs

     per-process dynamical memory:   203.3 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):  2.933E-03 0.000E+00

     total cpu time spent up to now is        7.5 secs

     total energy              =    -442.41328687 Ry
     Harris-Foulkes estimate   =    -443.52236430 Ry
     estimated scf accuracy    <       1.49762162 Ry

     iteration #  2     ecut=    25.00 Ry     beta=0.60
     Davidson diagonalization with overlap
     ethr =  1.97E-03,  avg # of iterations =  3.0

     negative rho (up, down):  4.815E-03 0.000E+00

     total cpu time spent up to now is       11.4 secs

     total energy              =    -441.29205358 Ry
     Harris-Foulkes estimate   =    -444.96864017 Ry
     estimated scf accuracy    <      19.00684483 Ry

     iteration #  3     ecut=    25.00 Ry     beta=0.60
     Davidson diagonalization with overlap
     ethr =  1.97E-03,  avg # of iterations =  5.0

     negative rho (up, down):  6.011E-03 0.000E+00

     total cpu time spent up to now is       15.4 secs

     total energy              =    -443.10363017 Ry
     Harris-Foulkes estimate   =    -443.69102470 Ry
     estimated scf accuracy    <       1.63471565 Ry

     iteration #  4     ecut=    25.00 Ry     beta=0.60
     Davidson diagonalization with overlap
     ethr =  1.97E-03,  avg # of iterations =  2.0

     negative rho (up, down):  3.987E-03 0.000E+00

     total cpu time spent up to now is       18.6 secs

     total energy              =    -443.26619161 Ry
     Harris-Foulkes estimate   =    -443.30665243 Ry
     estimated scf accuracy    <       0.16883581 Ry

     iteration #  5     ecut=    25.00 Ry     beta=0.60
     Davidson diagonalization with overlap
     ethr =  2.22E-04,  avg # of iterations =  4.0

     negative rho (up, down):  3.603E-03 0.000E+00

     total cpu time spent up to now is       22.1 secs

     total energy              =    -443.26046182 Ry
     Harris-Foulkes estimate   =    -443.28125232 Ry
     estimated scf accuracy    <       0.05725530 Ry

     iteration #  6     ecut=    25.00 Ry     beta=0.60
     Davidson diagonalization with overlap
     ethr =  7.53E-05,  avg # of iterations =  2.0

     negative rho (up, down):  3.440E-03 0.000E+00

     total cpu time spent up to now is       25.5 secs

     total energy              =    -443.26673763 Ry
     Harris-Foulkes estimate   =    -443.26890305 Ry
     estimated scf accuracy    <       0.00813182 Ry

     iteration #  7     ecut=    25.00 Ry     beta=0.60
     Davidson diagonalization with overlap
     ethr =  1.07E-05,  avg # of iterations =  4.5

     negative rho (up, down):  3.426E-03 0.000E+00

     total cpu time spent up to now is       29.1 secs

     total energy              =    -443.26747549 Ry
     Harris-Foulkes estimate   =    -443.26843220 Ry
     estimated scf accuracy    <       0.00385453 Ry

     iteration #  8     ecut=    25.00 Ry     beta=0.60
     Davidson diagonalization with overlap
     ethr =  5.07E-06,  avg # of iterations =  1.0

     negative rho (up, down):  3.426E-03 0.000E+00

     total cpu time spent up to now is       32.2 secs

     total energy              =    -443.26788257 Ry
     Harris-Foulkes estimate   =    -443.26793152 Ry
     estimated scf accuracy    <       0.00023790 Ry

     iteration #  9     ecut=    25.00 Ry     beta=0.60
     Davidson diagonalization with overlap
     ethr =  3.13E-07,  avg # of iterations =  2.0

     negative rho (up, down):  3.432E-03 0.000E+00

     total cpu time spent up to now is       35.6 secs

     total energy              =    -443.26789584 Ry
     Harris-Foulkes estimate   =    -443.26792350 Ry
     estimated scf accuracy    <       0.00006813 Ry

     iteration # 10     ecut=    25.00 Ry     beta=0.60
     Davidson diagonalization with overlap
     ethr =  8.96E-08,  avg # of iterations =  2.0

     negative rho (up, down):  3.433E-03 0.000E+00

     total cpu time spent up to now is       39.0 secs

     total energy              =    -443.26790756 Ry
     Harris-Foulkes estimate   =    -443.26790973 Ry
     estimated scf accuracy    <       0.00001253 Ry

     iteration # 11     ecut=    25.00 Ry     beta=0.60
     Davidson diagonalization with overlap
     ethr =  1.65E-08,  avg # of iterations =  2.0

     negative rho (up, down):  3.432E-03 0.000E+00

     total cpu time spent up to now is       42.3 secs

     total energy              =    -443.26790699 Ry
     Harris-Foulkes estimate   =    -443.26791026 Ry
     estimated scf accuracy    <       0.00000680 Ry

     iteration # 12     ecut=    25.00 Ry     beta=0.60
     Davidson diagonalization with overlap
     ethr =  8.95E-09,  avg # of iterations =  2.0

     negative rho (up, down):  3.432E-03 0.000E+00

     total cpu time spent up to now is       45.7 secs

     total energy              =    -443.26790846 Ry
     Harris-Foulkes estimate   =    -443.26790891 Ry
     estimated scf accuracy    <       0.00000236 Ry

     iteration # 13     ecut=    25.00 Ry     beta=0.60
     Davidson diagonalization with overlap
     ethr =  3.11E-09,  avg # of iterations =  1.0

     negative rho (up, down):  3.432E-03 0.000E+00

     total cpu time spent up to now is       48.9 secs

     total energy              =    -443.26790867 Ry
     Harris-Foulkes estimate   =    -443.26790867 Ry
     estimated scf accuracy    <       0.00000003 Ry

     iteration # 14     ecut=    25.00 Ry     beta=0.60
     Davidson diagonalization with overlap
     ethr =  3.50E-11,  avg # of iterations =  3.0

     negative rho (up, down):  3.432E-03 0.000E+00

     total cpu time spent up to now is       52.6 secs

     End of self-consistent calculation

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

   -28.5783 -14.3339 -12.0218 -11.4248 -11.3886 -10.1569  -8.9212  -8.5967
    -8.3110  -8.3102  -7.9321  -7.2879  -6.7662  -6.7131  -6.5443  -6.4777
    -5.5825  -5.5045  -5.4396  -5.3745  -5.3649  -5.3584  -5.3516  -5.0723
    -5.0415  -5.0412  -4.9780  -4.9588  -4.9213  -4.9145  -4.9092  -4.7220
    -4.5594  -4.5588  -4.2713  -3.9677  -3.8945  -3.8747  -3.6100  -2.8569
    -2.0325  -1.2396   0.1688   0.3878   0.6872   0.8732

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

   -28.5782 -14.3339 -12.0215 -11.4238 -11.3880 -10.1103  -8.9469  -8.9110
    -8.3102  -8.3097  -7.3636  -7.1430  -6.8448  -6.8143  -6.3590  -6.2709
    -6.2416  -5.8154  -5.7356  -5.3841  -5.3737  -5.3525  -5.3417  -5.0537
    -5.0435  -5.0335  -4.9283  -4.9119  -4.8901  -4.7738  -4.6722  -4.5596
    -4.5585  -4.4855  -4.3807  -4.0923  -3.9960  -3.9936  -3.5398  -2.2987
    -2.0213  -1.1694  -0.0679   0.2980   0.4493   0.5433

     the Fermi energy is    -3.7967 ev

!    total energy              =    -443.26790867 Ry
     Harris-Foulkes estimate   =    -443.26790868 Ry
     estimated scf accuracy    <          6.8E-09 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =    -654.05061073 Ry
     hartree contribution      =     353.90301089 Ry
     xc contribution           =     -71.56991996 Ry
     ewald contribution        =     -71.55550928 Ry
     smearing contrib. (-TS)   =       0.00512040 Ry

     convergence has been achieved in  14 iterations

     Forces acting on atoms (cartesian axes, Ry/au):

     atom    1 type  2   force =    -0.01120234    0.00000000    0.00000000
     atom    2 type  3   force =     0.01218853    0.00000000    0.00000000
     atom    3 type  1   force =    -0.00859635    0.00000000    0.00000000
     atom    4 type  1   force =    -0.00020999    0.00000000    0.00515642
     atom    5 type  1   force =     0.00348975    0.00000000   -0.01862787
     atom    6 type  1   force =     0.00105063    0.00000000    0.00000000
     atom    7 type  1   force =     0.00348975    0.00000000    0.01862787
     atom    8 type  1   force =    -0.00020999    0.00000000   -0.00515642

     Total force =     0.033476     Total SCF correction =     0.000190

     Writing output data file Auwire_CO.save
 
     init_run     :      3.44s CPU      3.68s WALL (       1 calls)
     electrons    :     43.13s CPU     49.60s WALL (       1 calls)
     forces       :      1.22s CPU      1.42s WALL (       1 calls)

     Called by init_run:
     wfcinit      :      0.91s CPU      0.92s WALL (       1 calls)
     potinit      :      0.45s CPU      0.47s WALL (       1 calls)

     Called by electrons:
     c_bands      :     25.07s CPU     26.05s WALL (      14 calls)
     sum_band     :     11.88s CPU     14.10s WALL (      14 calls)
     v_of_rho     :      0.50s CPU      0.51s WALL (      15 calls)
     newd         :      5.22s CPU      7.56s WALL (      15 calls)
     mix_rho      :      0.57s CPU      0.58s WALL (      14 calls)

     Called by c_bands:
     init_us_2    :      0.62s CPU      0.62s WALL (      60 calls)
     cegterg      :     22.62s CPU     23.61s WALL (      28 calls)

     Called by sum_band:
     sum_band:bec :      0.00s CPU      0.00s WALL (      28 calls)
     addusdens    :      7.02s CPU      9.24s WALL (      14 calls)

     Called by *egterg:
     h_psi        :     16.87s CPU     16.90s WALL (     103 calls)
     s_psi        :      1.34s CPU      1.34s WALL (     103 calls)
     g_psi        :      0.20s CPU      0.20s WALL (      73 calls)
     cdiaghg      :      0.40s CPU      0.40s WALL (     101 calls)

     Called by h_psi:
     h_psi:pot    :     16.60s CPU     16.62s WALL (     103 calls)
     h_psi:calbec :      1.16s CPU      1.16s WALL (     103 calls)
     vloc_psi     :     14.20s CPU     14.21s WALL (     103 calls)
     add_vuspsi   :      1.24s CPU      1.24s WALL (     103 calls)

     General routines
     calbec       :      1.73s CPU      1.73s WALL (     139 calls)
     fft          :      0.73s CPU      0.74s WALL (     133 calls)
     ffts         :      0.09s CPU      0.09s WALL (      29 calls)
     fftw         :     14.19s CPU     14.23s WALL (    7618 calls)
     interpolate  :      0.34s CPU      0.34s WALL (      29 calls)
     davcio       :      0.00s CPU      4.12s WALL (       2 calls)
 
     Parallel routines
     fft_scatter  :      2.71s CPU      2.72s WALL (    7780 calls)
 
     PWSCF        :  0m48.01s CPU     1m 0.03s WALL

 
   This run was terminated on:  20:45:48  18Feb2017            

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