
     Program PWSCF v.6.0 (svn rev. 13317) starts on 18Feb2017 at 20:41:49 

     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

     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)

     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  Marzari-Vanderbilt 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)

     Estimated max dynamical RAM per process >      26.13MB

     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
     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:    60.4 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 =  6.14E-04,  avg # of iterations =  1.6

     negative rho (up, down):  5.662E-06 0.000E+00

     total cpu time spent up to now is        1.9 secs

     total energy              =     -66.64863456 Ry
     Harris-Foulkes estimate   =     -66.69518308 Ry
     estimated scf accuracy    <       0.06915731 Ry

     iteration #  2     ecut=    25.00 Ry     beta=0.60
     Davidson diagonalization with overlap
     ethr =  6.29E-04,  avg # of iterations =  2.0

     negative rho (up, down):  3.414E-05 0.000E+00

     total cpu time spent up to now is        2.4 secs

     total energy              =     -66.67032788 Ry
     Harris-Foulkes estimate   =     -66.69858937 Ry
     estimated scf accuracy    <       0.06572962 Ry

     iteration #  3     ecut=    25.00 Ry     beta=0.60
     Davidson diagonalization with overlap
     ethr =  5.98E-04,  avg # of iterations =  1.7

     negative rho (up, down):  9.814E-06 0.000E+00

     total cpu time spent up to now is        2.9 secs

     total energy              =     -66.67894949 Ry
     Harris-Foulkes estimate   =     -66.67912955 Ry
     estimated scf accuracy    <       0.00033859 Ry

     iteration #  4     ecut=    25.00 Ry     beta=0.60
     Davidson diagonalization with overlap
     ethr =  3.08E-06,  avg # of iterations =  3.8

     negative rho (up, down):  8.419E-06 0.000E+00

     total cpu time spent up to now is        3.5 secs

     total energy              =     -66.67910463 Ry
     Harris-Foulkes estimate   =     -66.67922896 Ry
     estimated scf accuracy    <       0.00037460 Ry

     iteration #  5     ecut=    25.00 Ry     beta=0.60
     Davidson diagonalization with overlap
     ethr =  3.08E-06,  avg # of iterations =  1.0

     negative rho (up, down):  9.484E-06 0.000E+00

     total cpu time spent up to now is        3.9 secs

     total energy              =     -66.67916137 Ry
     Harris-Foulkes estimate   =     -66.67916638 Ry
     estimated scf accuracy    <       0.00000901 Ry

     iteration #  6     ecut=    25.00 Ry     beta=0.60
     Davidson diagonalization with overlap
     ethr =  8.19E-08,  avg # of iterations =  2.0

     negative rho (up, down):  1.046E-05 0.000E+00

     total cpu time spent up to now is        4.5 secs

     total energy              =     -66.67916285 Ry
     Harris-Foulkes estimate   =     -66.67916818 Ry
     estimated scf accuracy    <       0.00001979 Ry

     iteration #  7     ecut=    25.00 Ry     beta=0.60
     Davidson diagonalization with overlap
     ethr =  8.19E-08,  avg # of iterations =  1.0

     negative rho (up, down):  1.072E-05 0.000E+00

     total cpu time spent up to now is        4.9 secs

     total energy              =     -66.67916479 Ry
     Harris-Foulkes estimate   =     -66.67916488 Ry
     estimated scf accuracy    <       0.00000025 Ry

     iteration #  8     ecut=    25.00 Ry     beta=0.60
     Davidson diagonalization with overlap
     ethr =  2.26E-09,  avg # of iterations =  1.8

     negative rho (up, down):  1.072E-05 0.000E+00

     total cpu time spent up to now is        5.4 secs

     total energy              =     -66.67916485 Ry
     Harris-Foulkes estimate   =     -66.67916485 Ry
     estimated scf accuracy    <       0.00000001 Ry

     iteration #  9     ecut=    25.00 Ry     beta=0.60
     Davidson diagonalization with overlap
     ethr =  1.08E-10,  avg # of iterations =  1.2

     negative rho (up, down):  1.073E-05 0.000E+00

     total cpu time spent up to now is        5.8 secs

     End of self-consistent calculation

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

   -10.1665  -6.1023  -6.1011  -5.8068  -4.5421  -4.5421  -0.3630  -0.3630
     1.7588   3.0268

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

   -10.0828  -6.0924  -6.0912  -5.7834  -4.6265  -4.6265  -0.2796  -0.2796
     1.7955   3.0633

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

    -9.8339  -6.0632  -6.0621  -5.7135  -4.8590  -4.8590  -0.0466  -0.0466
     1.9055   3.1728

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

    -9.4252  -6.0164  -6.0152  -5.5977  -5.1936  -5.1936   0.2994   0.2994
     2.0890   3.3554

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

    -8.8671  -5.9544  -5.9534  -5.5833  -5.5833  -5.4361   0.7262   0.7262
     2.3461   3.6112

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

    -8.1769  -5.9915  -5.9915  -5.8809  -5.8801  -5.2261   1.2139   1.2139
     2.6773   3.9401

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

    -7.3864  -6.3914  -6.3914  -5.8000  -5.7992  -4.9559   1.7528   1.7528
     3.0830   4.3424

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

    -6.7630  -6.7630  -6.5587  -5.7166  -5.7159  -4.5867   2.3383   2.3383
     3.5643   4.8181

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

    -7.0915  -7.0915  -5.8193  -5.6357  -5.6353  -4.0231   2.9675   2.9675
     4.1226   5.3675

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

    -7.3662  -7.3662  -5.5629  -5.5626  -5.2974  -3.1716   3.6341   3.6341
     4.7595   5.9904

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

    -7.5790  -7.5790  -5.5033  -5.5031  -4.9784  -2.0929   4.3225   4.3225
     5.1317   5.4947

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

    -7.7238  -7.7238  -5.4609  -5.4608  -4.7915  -0.9297   3.8282   4.9855
     4.9855   6.2883

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

    -7.7970  -7.7970  -5.4390  -5.4386  -4.7031   0.0688   2.7679   5.4738
     5.4738   7.1668

     the Fermi energy is    -4.5496 ev

!    total energy              =     -66.67916485 Ry
     Harris-Foulkes estimate   =     -66.67916485 Ry
     estimated scf accuracy    <          7.2E-09 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =     -93.22064941 Ry
     hartree contribution      =      50.79255551 Ry
     xc contribution           =     -10.23894301 Ry
     ewald contribution        =     -14.01207428 Ry
     smearing contrib. (-TS)   =      -0.00005365 Ry

     convergence has been achieved in   9 iterations

     Writing output data file Auwire.save
 
     init_run     :      0.74s CPU      0.76s WALL (       1 calls)
     electrons    :      4.56s CPU      4.94s WALL (       1 calls)

     Called by init_run:
     wfcinit      :      0.11s CPU      0.12s WALL (       1 calls)
     potinit      :      0.03s CPU      0.04s WALL (       1 calls)

     Called by electrons:
     c_bands      :      2.97s CPU      3.01s WALL (      10 calls)
     sum_band     :      1.14s CPU      1.33s WALL (      10 calls)
     v_of_rho     :      0.06s CPU      0.06s WALL (      10 calls)
     newd         :      0.37s CPU      0.53s WALL (      10 calls)
     mix_rho      :      0.04s CPU      0.04s WALL (      10 calls)

     Called by c_bands:
     init_us_2    :      0.10s CPU      0.12s WALL (     273 calls)
     cegterg      :      2.67s CPU      2.69s WALL (     130 calls)

     Called by sum_band:
     sum_band:bec :      0.00s CPU      0.00s WALL (     130 calls)
     addusdens    :      0.46s CPU      0.64s WALL (      10 calls)

     Called by *egterg:
     h_psi        :      2.32s CPU      2.33s WALL (     434 calls)
     s_psi        :      0.04s CPU      0.04s WALL (     434 calls)
     g_psi        :      0.03s CPU      0.03s WALL (     291 calls)
     cdiaghg      :      0.08s CPU      0.09s WALL (     408 calls)

     Called by h_psi:
     h_psi:pot    :      2.30s CPU      2.31s WALL (     434 calls)
     h_psi:calbec :      0.05s CPU      0.05s WALL (     434 calls)
     vloc_psi     :      2.20s CPU      2.22s WALL (     434 calls)
     add_vuspsi   :      0.04s CPU      0.04s WALL (     434 calls)

     General routines
     calbec       :      0.07s CPU      0.06s WALL (     564 calls)
     fft          :      0.07s CPU      0.07s WALL (      89 calls)
     ffts         :      0.01s CPU      0.01s WALL (      20 calls)
     fftw         :      2.22s CPU      2.23s WALL (    7798 calls)
     interpolate  :      0.03s CPU      0.03s WALL (      20 calls)
     davcio       :      0.00s CPU      0.03s WALL (      13 calls)
 
     Parallel routines
     fft_scatter  :      0.38s CPU      0.39s WALL (    7907 calls)
 
     PWSCF        :     5.46s CPU         5.92s WALL

 
   This run was terminated on:  20:41:55  18Feb2017            

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