
     Program PWSCF v.6.0 (svn rev. 13188M) starts on  7Dec2016 at 16:40:19 

     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     4 processors
     R & G space division:  proc/nbgrp/npool/nimage =       4
     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
               file Au.rel-pz-kjpaw.UPF: wavefunction(s)  6S 6P 6P 5D renormalized

     Subspace diagonalization in iterative solution of the eigenvalue problem:
     a serial algorithm will be used


     Parallelization info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Min         148      70     22                 2458      784     152
     Max         149      71     23                 2462      787     153
     Sum         595     283     91                 9841     3143     609



     bravais-lattice index     =            2
     lattice parameter (alat)  =       7.6660  a.u.
     unit-cell volume          =     112.6280 (a.u.)^3
     number of atoms/cell      =            1
     number of atomic types    =            1
     number of electrons       =        11.00
     number of Kohn-Sham states=           20
     kinetic-energy cutoff     =      35.0000  Ry
     charge density cutoff     =     300.0000  Ry
     convergence threshold     =      1.0E-09
     mixing beta               =       0.7000
     number of iterations used =            8  plain     mixing
     Exchange-correlation      =  SLA  PZ   NOGX NOGC ( 1  1  0  0 0 0)
     Non magnetic calculation with spin-orbit


     celldm(1)=   7.666000  celldm(2)=   0.000000  celldm(3)=   0.000000
     celldm(4)=   0.000000  celldm(5)=   0.000000  celldm(6)=   0.000000

     crystal axes: (cart. coord. in units of alat)
               a(1) = (  -0.500000   0.000000   0.500000 )  
               a(2) = (   0.000000   0.500000   0.500000 )  
               a(3) = (  -0.500000   0.500000   0.000000 )  

     reciprocal axes: (cart. coord. in units 2 pi/alat)
               b(1) = ( -1.000000 -1.000000  1.000000 )  
               b(2) = (  1.000000  1.000000  1.000000 )  
               b(3) = ( -1.000000  1.000000 -1.000000 )  


     PseudoPot. # 1 for Au read from file:
     /home/pietro/espresso-svn/pseudo/Au.rel-pz-kjpaw.UPF
     MD5 check sum: b956ecb87c50568e3ccd6514a7847638
     Pseudo is Projector augmented-wave + core cor, Zval = 11.0
     Generated using "atomic" code by A. Dal Corso  (Quantum ESPRESSO distribution)
     Shape of augmentation charge: PSQ
     Using radial grid of 1279 points, 10 beta functions with: 
                l(1) =   0
                l(2) =   0
                l(3) =   1
                l(4) =   1
                l(5) =   1
                l(6) =   1
                l(7) =   2
                l(8) =   2
                l(9) =   2
               l(10) =   2
     Q(r) pseudized with 0 coefficients 


     atomic species   valence    mass     pseudopotential
        Au            11.00   196.96655     Au( 1.00)

     48 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=    10  Marzari-Vanderbilt smearing, width (Ry)=  0.0400
                       cart. coord. in units 2pi/alat
        k(    1) = (  -0.1250000   0.1250000   0.1250000), wk =   0.0312500
        k(    2) = (  -0.3750000   0.3750000  -0.1250000), wk =   0.0937500
        k(    3) = (   0.3750000  -0.3750000   0.6250000), wk =   0.0937500
        k(    4) = (   0.1250000  -0.1250000   0.3750000), wk =   0.0937500
        k(    5) = (  -0.1250000   0.6250000   0.1250000), wk =   0.0937500
        k(    6) = (   0.6250000  -0.1250000   0.8750000), wk =   0.1875000
        k(    7) = (   0.3750000   0.1250000   0.6250000), wk =   0.1875000
        k(    8) = (  -0.1250000  -0.8750000   0.1250000), wk =   0.0937500
        k(    9) = (  -0.3750000   0.3750000   0.3750000), wk =   0.0312500
        k(   10) = (   0.3750000  -0.3750000   1.1250000), wk =   0.0937500

     Dense  grid:     9841 G-vectors     FFT dimensions: (  30,  30,  30)

     Smooth grid:     3143 G-vectors     FFT dimensions: (  24,  24,  24)

     Estimated max dynamical RAM per process >       5.95Mb

     Estimated total allocated dynamical RAM >      23.80Mb

     Initial potential from superposition of free atoms

     starting charge   10.99992, renormalised to   11.00000
     Starting wfc are   18 randomized atomic wfcs +    2 random wfc
     Checking if some PAW data can be deallocated... 

     total cpu time spent up to now is        2.0 secs

     per-process dynamical memory:    24.1 Mb

     Self-consistent Calculation

     iteration #  1     ecut=    35.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations =  4.4

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

     Davidson diagonalization with overlap
     ethr =  6.44E-04,  avg # of iterations =  1.0

     total cpu time spent up to now is        3.1 secs

     total energy              =    -760.27288273 Ry
     Harris-Foulkes estimate   =    -760.32338867 Ry
     estimated scf accuracy    <       0.07103547 Ry

     iteration #  2     ecut=    35.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  6.46E-04,  avg # of iterations =  2.0

     total cpu time spent up to now is        3.7 secs

     total energy              =    -760.29322303 Ry
     Harris-Foulkes estimate   =    -760.30904768 Ry
     estimated scf accuracy    <       0.02551497 Ry

     iteration #  3     ecut=    35.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.32E-04,  avg # of iterations =  2.0

     total cpu time spent up to now is        4.3 secs

     total energy              =    -760.29915563 Ry
     Harris-Foulkes estimate   =    -760.29919512 Ry
     estimated scf accuracy    <       0.00009799 Ry

     iteration #  4     ecut=    35.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  8.91E-07,  avg # of iterations =  2.7

     total cpu time spent up to now is        4.9 secs

     total energy              =    -760.29916777 Ry
     Harris-Foulkes estimate   =    -760.29916800 Ry
     estimated scf accuracy    <       0.00000065 Ry

     iteration #  5     ecut=    35.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  5.92E-09,  avg # of iterations =  1.9

     total cpu time spent up to now is        5.5 secs

     total energy              =    -760.29916786 Ry
     Harris-Foulkes estimate   =    -760.29916787 Ry
     estimated scf accuracy    <       0.00000003 Ry

     iteration #  6     ecut=    35.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.99E-10,  avg # of iterations =  1.0

     total cpu time spent up to now is        6.0 secs

     End of self-consistent calculation

          k =-0.1250 0.1250 0.1250 (   381 PWs)   bands (ev):

     6.4059   6.4059  10.6187  10.6187  10.7031  10.7031  11.9303  11.9303
    12.9448  12.9448  13.1525  13.1525  31.9168  31.9168  32.8942  32.8942
    35.5684  35.5684  36.5511  36.5511

          k =-0.3750 0.3750-0.1250 (   393 PWs)   bands (ev):

     8.5017   8.5017  10.5449  10.5449  10.9388  10.9388  12.1351  12.1351
    12.8948  12.8948  14.3166  14.3166  25.8414  25.8414  30.6829  30.6829
    33.8623  33.8623  37.4665  37.4665

          k = 0.3750-0.3750 0.6250 (   391 PWs)   bands (ev):

     8.7846   8.7846  10.5047  10.5047  11.7104  11.7104  12.5183  12.5183
    14.1803  14.1803  16.3346  16.3346  19.7648  19.7648  30.7322  30.7322
    32.1091  32.1091  33.2166  33.2166

          k = 0.1250-0.1250 0.3750 (   384 PWs)   bands (ev):

     7.6797   7.6797  10.2998  10.2998  10.9455  10.9455  12.2842  12.2842
    12.7586  12.7586  13.5527  13.5527  29.2211  29.2211  33.0608  33.0608
    33.3974  33.3974  35.8535  35.8535

          k =-0.1250 0.6250 0.1250 (   397 PWs)   bands (ev):

     9.0425   9.0425   9.7098   9.7098  11.4241  11.4241  12.8676  12.8676
    13.7579  13.7579  14.5191  14.5191  26.0540  26.0540  29.3962  29.3962
    30.6285  30.6285  33.8508  33.8508

          k = 0.6250-0.1250 0.8750 (   393 PWs)   bands (ev):

     9.5586   9.5586   9.9929   9.9929  11.3444  11.3444  13.0212  13.0212
    14.2359  14.2359  19.1940  19.1940  21.1699  21.1699  24.8279  24.8279
    27.4701  27.4701  36.3244  36.3244

          k = 0.3750 0.1250 0.6250 (   397 PWs)   bands (ev):

     9.4136   9.4136  10.3777  10.3777  10.8912  10.8912  12.4860  12.4860
    13.6525  13.6525  16.0152  16.0152  23.0399  23.0399  28.0448  28.0448
    30.9453  30.9453  35.4360  35.4360

          k =-0.1250-0.8750 0.1250 (   400 PWs)   bands (ev):

     8.9314   8.9314   9.2511   9.2511  12.9180  12.9180  13.5981  13.5981
    14.5372  14.5372  17.1181  17.1181  22.6281  22.6281  25.5047  25.5047
    27.5796  27.5796  34.2834  34.2834

          k =-0.3750 0.3750 0.3750 (   395 PWs)   bands (ev):

     8.3718   8.3718  10.5968  10.5968  11.8217  11.8217  12.4539  12.4539
    13.6666  13.6666  14.1592  14.1592  22.3373  22.3373  31.6439  31.6439
    33.9022  33.9022  35.6456  35.6456

          k = 0.3750-0.3750 1.1250 (   396 PWs)   bands (ev):

     9.5188   9.5188  10.3448  10.3448  11.4207  11.4207  12.4105  12.4105
    13.7986  13.7986  17.9812  17.9812  20.8977  20.8977  25.9871  25.9871
    31.7100  31.7100  33.3291  33.3291

     the Fermi energy is    16.2302 ev

!    total energy              =    -760.29916786 Ry
     Harris-Foulkes estimate   =    -760.29916786 Ry
     estimated scf accuracy    <          1.7E-10 Ry

     total all-electron energy =    -38075.422517 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =      14.57535138 Ry
     hartree contribution      =       7.29471631 Ry
     xc contribution           =     -31.40480639 Ry
     ewald contribution        =     -72.36737685 Ry
     one-center paw contrib.   =    -678.39417859 Ry
     smearing contrib. (-TS)   =      -0.00287372 Ry

     convergence has been achieved in   6 iterations

     Writing output data file gold.save

     init_run     :      0.74s CPU      0.91s WALL (       1 calls)
     electrons    :      3.66s CPU      4.04s WALL (       1 calls)

     Called by init_run:
     wfcinit      :      0.08s CPU      0.11s WALL (       1 calls)
     potinit      :      0.14s CPU      0.15s WALL (       1 calls)

     Called by electrons:
     c_bands      :      1.85s CPU      2.03s WALL (       7 calls)
     sum_band     :      0.69s CPU      0.77s WALL (       7 calls)
     v_of_rho     :      0.00s CPU      0.01s WALL (       7 calls)
     newd         :      0.49s CPU      0.55s WALL (       7 calls)
     PAW_pot      :      0.82s CPU      0.86s WALL (       7 calls)
     mix_rho      :      0.02s CPU      0.02s WALL (       7 calls)

     Called by c_bands:
     init_us_2    :      0.01s CPU      0.01s WALL (     150 calls)
     cegterg      :      1.78s CPU      1.95s WALL (      70 calls)

     Called by sum_band:
     sum_band:bec :      0.14s CPU      0.16s WALL (      70 calls)
     addusdens    :      0.23s CPU      0.25s WALL (       7 calls)

     Called by *egterg:
     h_psi        :      1.22s CPU      1.35s WALL (     230 calls)
     s_psi        :      0.10s CPU      0.12s WALL (     230 calls)
     g_psi        :      0.00s CPU      0.00s WALL (     150 calls)
     cdiaghg      :      0.22s CPU      0.23s WALL (     210 calls)

     Called by h_psi:
     h_psi:pot    :      1.22s CPU      1.35s WALL (     230 calls)
     h_psi:calbec :      0.08s CPU      0.10s WALL (     230 calls)
     vloc_psi     :      1.00s CPU      1.13s WALL (     230 calls)
     add_vuspsi   :      0.14s CPU      0.12s WALL (     230 calls)

     General routines
     calbec       :      0.10s CPU      0.14s WALL (     300 calls)
     fft          :      0.07s CPU      0.07s WALL (     162 calls)
     ffts         :      0.02s CPU      0.01s WALL (      56 calls)
     fftw         :      1.12s CPU      1.22s WALL (   16644 calls)
     interpolate  :      0.04s CPU      0.04s WALL (      56 calls)
     davcio       :      0.00s CPU      0.00s WALL (      10 calls)

     Parallel routines
     fft_scatter  :      0.27s CPU      0.33s WALL (   16862 calls)

     PWSCF        :     5.50s CPU         6.11s WALL


   This run was terminated on:  16:40:25   7Dec2016            

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