
     Program PWSCF v.6.0 (svn rev. 13317) starts on 18Feb2017 at 20:47:51 

     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

     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        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 0)

     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:
     /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 


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


     Simplified LDA+U calculation (l_max = 2) with parameters (eV):
     atomic species    L          U    alpha       J0     beta
        Au             2     3.0000   0.0000   0.0000   0.0000



     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  Marzari-Vanderbilt 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)

     Estimated max dynamical RAM per process >      25.78MB

     Initial potential from superposition of free atoms

     starting charge   10.99992, renormalised to   11.00000

     negative rho (up, down):  8.095E-06 0.000E+00
     Number of +U iterations with fixed ns =  0
     Starting occupations:
 --- enter write_ns ---
 LDA+U parameters:
U( 1)     =  3.00000000
alpha( 1) =  0.00000000
atom    1   Tr[ns(na)] =  10.00000
    eigenvalues: 
  1.000  1.000  1.000  1.000  1.000
    eigenvectors:
  1.000  0.000  0.000  0.000  0.000
  0.000  1.000  0.000  0.000  0.000
  0.000  0.000  1.000  0.000  0.000
  0.000  0.000  0.000  1.000  0.000
  0.000  0.000  0.000  0.000  1.000
    occupations:
  1.000  0.000  0.000  0.000  0.000
  0.000  1.000  0.000  0.000  0.000
  0.000  0.000  1.000  0.000  0.000
  0.000  0.000  0.000  1.000  0.000
  0.000  0.000  0.000  0.000  1.000
N of occupied +U levels =   10.000000
 --- exit write_ns ---
 Beta functions used for LDA+U Projector
     Starting wfc are    9 randomized atomic wfcs +    1 random wfc

     total cpu time spent up to now is        0.9 secs

     per-process dynamical memory:    60.0 Mb

     Self-consistent Calculation

     iteration #  1     ecut=    25.00 Ry     beta=0.60
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations =  5.8
 --- enter write_ns ---
 LDA+U parameters:
U( 1)     =  3.00000000
alpha( 1) =  0.00000000
atom    1   Tr[ns(na)] =   8.91275
    eigenvalues: 
  0.870  0.896  0.896  0.897  0.897
    eigenvectors:
  1.000  0.000  0.000  0.000  0.000
  0.000  0.433  0.567  0.000  0.000
  0.000  0.567  0.433  0.000  0.000
  0.000  0.000  0.000  1.000  0.000
  0.000  0.000  0.000  0.000  1.000
    occupations:
  0.870 -0.000  0.000  0.000  0.000
 -0.000  0.896 -0.000  0.000  0.000
  0.000 -0.000  0.896  0.000  0.000
  0.000  0.000  0.000  0.897 -0.000
  0.000  0.000  0.000 -0.000  0.897
N of occupied +U levels =    8.912748
 --- exit write_ns ---

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

     Davidson diagonalization with overlap
     ethr =  1.09E-04,  avg # of iterations =  5.3

     negative rho (up, down):  1.136E-05 0.000E+00

     total cpu time spent up to now is        1.9 secs

     total energy              =     -66.53123990 Ry
     Harris-Foulkes estimate   =     -66.52436614 Ry
     estimated scf accuracy    <       0.01200093 Ry

     iteration #  2     ecut=    25.00 Ry     beta=0.60
     Davidson diagonalization with overlap
     ethr =  1.09E-04,  avg # of iterations =  2.0

     negative rho (up, down):  1.502E-05 0.000E+00

     total cpu time spent up to now is        2.4 secs

     total energy              =     -66.53538617 Ry
     Harris-Foulkes estimate   =     -66.53569510 Ry
     estimated scf accuracy    <       0.00112942 Ry

     iteration #  3     ecut=    25.00 Ry     beta=0.60
     Davidson diagonalization with overlap
     ethr =  1.03E-05,  avg # of iterations =  2.5

     negative rho (up, down):  1.643E-05 0.000E+00

     total cpu time spent up to now is        2.9 secs

     total energy              =     -66.53547568 Ry
     Harris-Foulkes estimate   =     -66.53542906 Ry
     estimated scf accuracy    <       0.00011541 Ry

     iteration #  4     ecut=    25.00 Ry     beta=0.60
     Davidson diagonalization with overlap
     ethr =  1.05E-06,  avg # of iterations =  3.3

     negative rho (up, down):  1.664E-05 0.000E+00

     total cpu time spent up to now is        3.4 secs

     total energy              =     -66.53549154 Ry
     Harris-Foulkes estimate   =     -66.53549131 Ry
     estimated scf accuracy    <       0.00003039 Ry

     iteration #  5     ecut=    25.00 Ry     beta=0.60
     Davidson diagonalization with overlap
     ethr =  2.76E-07,  avg # of iterations =  2.0

     negative rho (up, down):  1.686E-05 0.000E+00

     total cpu time spent up to now is        3.9 secs

     total energy              =     -66.53549547 Ry
     Harris-Foulkes estimate   =     -66.53550306 Ry
     estimated scf accuracy    <       0.00001778 Ry

     iteration #  6     ecut=    25.00 Ry     beta=0.60
     Davidson diagonalization with overlap
     ethr =  1.62E-07,  avg # of iterations =  1.6

     negative rho (up, down):  1.690E-05 0.000E+00

     total cpu time spent up to now is        4.3 secs

     total energy              =     -66.53549894 Ry
     Harris-Foulkes estimate   =     -66.53549880 Ry
     estimated scf accuracy    <       0.00000029 Ry

     iteration #  7     ecut=    25.00 Ry     beta=0.60
     Davidson diagonalization with overlap
     ethr =  2.62E-09,  avg # of iterations =  2.0

     negative rho (up, down):  1.704E-05 0.000E+00

     total cpu time spent up to now is        4.7 secs

     total energy              =     -66.53549904 Ry
     Harris-Foulkes estimate   =     -66.53549900 Ry
     estimated scf accuracy    <       0.00000008 Ry

     iteration #  8     ecut=    25.00 Ry     beta=0.60
     Davidson diagonalization with overlap
     ethr =  7.22E-10,  avg # of iterations =  2.0

     negative rho (up, down):  1.702E-05 0.000E+00

     total cpu time spent up to now is        5.2 secs

     End of self-consistent calculation
 --- enter write_ns ---
 LDA+U parameters:
U( 1)     =  3.00000000
alpha( 1) =  0.00000000
atom    1   Tr[ns(na)] =   8.74039
    eigenvalues: 
  0.845  0.881  0.881  0.882  0.882
    eigenvectors:
  1.000  0.000  0.000  0.000  0.000
  0.000  0.476  0.524  0.000  0.000
  0.000  0.524  0.476  0.000  0.000
  0.000  0.000  0.000  0.000  1.000
  0.000  0.000  0.000  1.000  0.000
    occupations:
  0.845 -0.000  0.000  0.000  0.000
 -0.000  0.881 -0.000  0.000  0.000
  0.000 -0.000  0.881  0.000  0.000
  0.000  0.000  0.000  0.882 -0.000
  0.000  0.000  0.000 -0.000  0.882
N of occupied +U levels =    8.740385
 --- exit write_ns ---

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

   -10.0929  -6.4707  -6.4705  -5.5984  -4.8433  -4.8429  -0.2622  -0.2425
     2.4223   3.2944

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

    -9.9120  -6.4500  -6.4499  -5.5443  -5.0124  -5.0123  -0.1031  -0.0815
     2.5137   3.3744

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

    -9.5553  -6.4102  -6.4098  -5.4360  -5.3138  -5.3136   0.1870   0.2122
     2.6949   3.5343

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

    -9.0342  -6.3528  -6.3526  -5.6966  -5.6964  -5.2720   0.5739   0.6043
     2.9629   3.7742

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

    -8.3690  -6.2819  -6.2816  -6.1163  -6.1160  -5.0476   1.0340   1.0704
     3.3142   4.0942

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

    -7.5950  -6.5377  -6.5376  -6.2016  -6.2013  -4.7479   1.5552   1.5980
     3.7455   4.4947

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

    -6.9363  -6.9362  -6.7803  -6.1174  -6.1173  -4.3334   2.1333   2.1818
     4.2540   4.9760

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

    -7.2927  -7.2927  -6.0351  -6.0350  -6.0346  -3.7256   2.7666   2.8194
     4.8375   5.5385

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

    -7.5928  -7.5927  -5.9603  -5.9601  -5.4702  -2.8534   3.4525   3.5071
     5.4928   6.1830

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

    -7.8261  -7.8260  -5.8983  -5.8982  -5.0996  -1.7533   4.1808   4.2333
     5.6814   6.2147

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

    -7.9857  -7.9856  -5.8540  -5.8538  -4.8773  -0.5470   4.3038   4.9196
     4.9597   6.9480

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

    -8.0668  -8.0667  -5.8312  -5.8308  -4.7717   0.5165   3.1724   5.5145
     5.5363   7.3539

     the Fermi energy is    -4.6698 ev

!    total energy              =     -66.53549906 Ry
     Harris-Foulkes estimate   =     -66.53549906 Ry
     estimated scf accuracy    <          4.9E-09 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =     -93.67358582 Ry
     hartree contribution      =      51.34063735 Ry
     xc contribution           =     -10.31249792 Ry
     ewald contribution        =     -14.01207428 Ry
     Hubbard energy            =       0.12114168 Ry
     smearing contrib. (-TS)   =       0.00087992 Ry

     convergence has been achieved in   8 iterations

     Writing output data file AuwireU.save
 
     init_run     :      0.73s CPU      0.76s WALL (       1 calls)
     electrons    :      4.05s CPU      4.30s WALL (       1 calls)

     Called by init_run:
     wfcinit      :      0.10s CPU      0.11s WALL (       1 calls)
     potinit      :      0.03s CPU      0.04s WALL (       1 calls)

     Called by electrons:
     c_bands      :      2.58s CPU      2.60s WALL (       9 calls)
     sum_band     :      1.07s CPU      1.19s WALL (       9 calls)
     v_of_rho     :      0.05s CPU      0.05s WALL (       9 calls)
     newd         :      0.34s CPU      0.45s WALL (       9 calls)
     mix_rho      :      0.03s CPU      0.04s WALL (       9 calls)

     Called by c_bands:
     init_us_2    :      0.15s CPU      0.15s WALL (     336 calls)
     cegterg      :      2.32s CPU      2.34s WALL (     108 calls)

     Called by sum_band:
     sum_band:bec :      0.00s CPU      0.00s WALL (     108 calls)
     addusdens    :      0.42s CPU      0.55s WALL (       9 calls)

     Called by *egterg:
     h_psi        :      2.00s CPU      2.01s WALL (     439 calls)
     s_psi        :      0.04s CPU      0.04s WALL (     439 calls)
     g_psi        :      0.03s CPU      0.03s WALL (     319 calls)
     cdiaghg      :      0.08s CPU      0.08s WALL (     415 calls)

     Called by h_psi:
     h_psi:pot    :      1.98s CPU      1.99s WALL (     439 calls)
     h_psi:calbec :      0.04s CPU      0.04s WALL (     439 calls)
     vloc_psi     :      1.89s CPU      1.90s WALL (     439 calls)
     add_vuspsi   :      0.04s CPU      0.04s WALL (     439 calls)

     General routines
     calbec       :      0.07s CPU      0.07s WALL (     655 calls)
     fft          :      0.06s CPU      0.06s WALL (      80 calls)
     ffts         :      0.00s CPU      0.01s WALL (      18 calls)
     fftw         :      1.93s CPU      1.90s WALL (    6650 calls)
     interpolate  :      0.02s CPU      0.03s WALL (      18 calls)
     davcio       :      0.00s CPU      0.00s WALL (      12 calls)
 
     Parallel routines
     fft_scatter  :      0.34s CPU      0.34s WALL (    6748 calls)

     Hubbard U routines
     new_ns       :      0.07s CPU      0.07s WALL (       9 calls)
 
     PWSCF        :     4.94s CPU         5.24s WALL

 
   This run was terminated on:  20:47:56  18Feb2017            

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