
     Program PHONON v.6.0 (svn rev. 13188M) starts on  7Dec2016 at 16:40:25 

     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

     Reading data from directory:
     /home/pietro/espresso-svn/tempdir/gold.save

   Info: using nr1, nr2, nr3 values from input

   Info: using nr1, nr2, nr3 values from input

     IMPORTANT: XC functional enforced from input :
     Exchange-correlation      =  SLA  PZ   NOGX NOGC ( 1  1  0  0 0 0)
     Any further DFT definition will be discarded
     Please, verify this is what you really want

               file Au.rel-pz-kjpaw.UPF: wavefunction(s)  6S 6P 6P 5D renormalized

     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


     Calculation of q =    0.0000000   0.0000000   0.0000000

     phonons of Au at Gamma                                                     

     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
     kinetic-energy cut-off    =      35.0000  Ry
     charge density cut-off    =     300.0000  Ry
     convergence threshold     =      1.0E-14
     beta                      =       0.7000
     number of iterations used =            4
     Exchange-correlation      =  SLA  PZ   NOGX NOGC ( 1  1  0  0 0 0)
     Non magnetic calculation with spin-orbit

     celldm(1)=    7.66600  celldm(2)=    0.00000  celldm(3)=    0.00000
     celldm(4)=    0.00000  celldm(5)=    0.00000  celldm(6)=    0.00000

     crystal axes: (cart. coord. in units of alat)
               a(1) = ( -0.5000  0.0000  0.5000 )  
               a(2) = (  0.0000  0.5000  0.5000 )  
               a(3) = ( -0.5000  0.5000  0.0000 )  

     reciprocal axes: (cart. coord. in units 2 pi/alat)
               b(1) = ( -1.0000 -1.0000  1.0000 )  
               b(2) = (  1.0000  1.0000  1.0000 )  
               b(3) = ( -1.0000  1.0000 -1.0000 )  


     Atoms inside the unit cell: 

     Cartesian axes

     site n.  atom      mass           positions (alat units)
        1     Au 196.9666   tau(    1) = (    0.00000    0.00000    0.00000  )

     Computing dynamical matrix for 
                    q = (   0.0000000   0.0000000   0.0000000 )

     49 Sym.Ops. (with q -> -q+G )


     G cutoff =  446.5799  (   2462 G-vectors)     FFT grid: ( 30, 30, 30)
     G cutoff =  208.4039  (    787 G-vectors)  smooth grid: ( 24, 24, 24)

     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

     PseudoPot. # 1 for Au read from file:
     ./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 


     Mode symmetry, O_h (m-3m)  point group:


     Atomic displacements:
     There are   1 irreducible representations

     Representation     1      3 modes -T_1u G_15  G_4-  To be done



     Alpha used in Ewald sum =   2.8000
     PHONON       :     3.52s CPU         3.86s WALL



     Representation #  1 modes #   1  2  3

     Self-consistent Calculation

     Pert. #  1: Fermi energy shift (Ry) =    -5.1699E-26     0.0000E+00
     Pert. #  2: Fermi energy shift (Ry) =    -1.5510E-25    -6.2693E-38
     Pert. #  3: Fermi energy shift (Ry) =     2.2834E-25     0.0000E+00

      iter #   1 total cpu time :     7.1 secs   av.it.:   5.6
      thresh= 1.000E-02 alpha_mix =  0.700 |ddv_scf|^2 =  8.380E-07

     Pert. #  1: Fermi energy shift (Ry) =     5.1699E-26     9.7958E-40
     Pert. #  2: Fermi energy shift (Ry) =     1.2925E-26     3.6734E-39
     Pert. #  3: Fermi energy shift (Ry) =    -1.2817E-25     9.7958E-40

      iter #   2 total cpu time :    10.6 secs   av.it.:  10.2
      thresh= 9.154E-05 alpha_mix =  0.700 |ddv_scf|^2 =  4.123E-09

     Pert. #  1: Fermi energy shift (Ry) =     7.5394E-26    -1.2245E-40
     Pert. #  2: Fermi energy shift (Ry) =    -1.1713E-25     3.3673E-40
     Pert. #  3: Fermi energy shift (Ry) =     7.0278E-26    -6.1224E-41

      iter #   3 total cpu time :    14.4 secs   av.it.:   9.9
      thresh= 6.421E-06 alpha_mix =  0.700 |ddv_scf|^2 =  1.179E-10

     Pert. #  1: Fermi energy shift (Ry) =     1.9387E-26     6.1224E-41
     Pert. #  2: Fermi energy shift (Ry) =    -6.2469E-26     0.0000E+00
     Pert. #  3: Fermi energy shift (Ry) =     1.0582E-25     1.5306E-41

      iter #   4 total cpu time :    18.2 secs   av.it.:  10.5
      thresh= 1.086E-06 alpha_mix =  0.700 |ddv_scf|^2 =  5.881E-13

     Pert. #  1: Fermi energy shift (Ry) =     6.0315E-26     0.0000E+00
     Pert. #  2: Fermi energy shift (Ry) =    -2.3695E-26     3.0612E-41
     Pert. #  3: Fermi energy shift (Ry) =    -1.6156E-26    -1.5306E-41

      iter #   5 total cpu time :    21.6 secs   av.it.:   9.1
      thresh= 7.669E-08 alpha_mix =  0.700 |ddv_scf|^2 =  3.387E-16

     End of self-consistent calculation

     Convergence has been achieved 

     Number of q in the star =    1
     List of q in the star:
          1   0.000000000   0.000000000   0.000000000

     Diagonalizing the dynamical matrix

     q = (    0.000000000   0.000000000   0.000000000 ) 

 **************************************************************************
     freq (    1) =      -0.181272 [THz] =      -6.046597 [cm-1]
     freq (    2) =      -0.181272 [THz] =      -6.046597 [cm-1]
     freq (    3) =      -0.181272 [THz] =      -6.046597 [cm-1]
 **************************************************************************

     Mode symmetry, O_h (m-3m)  point group:

     freq (  1 -  3) =         -6.0  [cm-1]   --> T_1u G_15  G_4- I  

     PHONON       :    19.19s CPU        21.72s WALL

     INITIALIZATION: 
     phq_setup    :      0.02s CPU      0.02s WALL (       1 calls)
     phq_init     :      1.81s CPU      1.92s WALL (       1 calls)

     phq_init     :      1.81s CPU      1.92s WALL (       1 calls)
     set_drhoc    :      0.20s CPU      0.22s WALL (       3 calls)
     init_vloc    :      0.00s CPU      0.01s WALL (       1 calls)
     init_us_1    :      0.35s CPU      0.46s WALL (       1 calls)
     newd         :      0.11s CPU      0.12s WALL (       1 calls)
     dvanqq       :      0.24s CPU      0.26s WALL (       1 calls)
     drho         :      1.09s CPU      1.17s WALL (       1 calls)

     DYNAMICAL MATRIX:
     dynmat0      :      0.32s CPU      0.32s WALL (       1 calls)
     phqscf       :     15.67s CPU     17.85s WALL (       1 calls)
     dynmatrix    :      0.00s CPU      0.01s WALL (       1 calls)

     phqscf       :     15.67s CPU     17.85s WALL (       1 calls)
     solve_linter :     15.58s CPU     17.75s WALL (       1 calls)
     drhodv       :      0.08s CPU      0.10s WALL (       1 calls)

     dynmat0      :      0.32s CPU      0.32s WALL (       1 calls)
     dynmat_us    :      0.16s CPU      0.17s WALL (       1 calls)
     d2ionq       :      0.00s CPU      0.00s WALL (       1 calls)
     dynmatcc     :      0.15s CPU      0.15s WALL (       1 calls)

     dynmat_us    :      0.16s CPU      0.17s WALL (       1 calls)
     addusdynmat  :      0.02s CPU      0.02s WALL (       1 calls)

     phqscf       :     15.67s CPU     17.85s WALL (       1 calls)
     solve_linter :     15.58s CPU     17.75s WALL (       1 calls)

     solve_linter :     15.58s CPU     17.75s WALL (       1 calls)
     dvqpsi_us    :      0.64s CPU      0.70s WALL (      30 calls)
     ortho        :      0.28s CPU      0.32s WALL (     150 calls)
     cgsolve      :      7.99s CPU      9.24s WALL (     150 calls)
     incdrhoscf   :      0.58s CPU      0.69s WALL (     150 calls)
     addusddens   :      0.33s CPU      0.37s WALL (       6 calls)
     vpsifft      :      0.40s CPU      0.48s WALL (     120 calls)
     dv_of_drho   :      0.02s CPU      0.02s WALL (      15 calls)
     mix_pot      :      0.02s CPU      0.01s WALL (       5 calls)
     ef_shift     :      0.01s CPU      0.02s WALL (       6 calls)
     localdos     :      0.07s CPU      0.07s WALL (       1 calls)
     psymdvscf    :      0.85s CPU      0.90s WALL (       5 calls)
     newdq        :      0.58s CPU      0.68s WALL (       5 calls)
     adddvscf     :      0.11s CPU      0.13s WALL (     120 calls)
     drhodvus     :      0.00s CPU      0.00s WALL (       1 calls)

     dvqpsi_us    :      0.64s CPU      0.70s WALL (      30 calls)
     dvqpsi_us_on :      0.48s CPU      0.50s WALL (      30 calls)

     cgsolve      :      7.99s CPU      9.24s WALL (     150 calls)
     ch_psi       :      7.81s CPU      9.00s WALL (    1733 calls)

     ch_psi       :      7.81s CPU      9.00s WALL (    1733 calls)
     h_psi        :      5.87s CPU      6.77s WALL (    1733 calls)
     last         :      1.39s CPU      1.61s WALL (    1733 calls)

     h_psi        :      5.87s CPU      6.77s WALL (    1733 calls)
     add_vuspsi   :      0.50s CPU      0.55s WALL (    1733 calls)

     incdrhoscf   :      0.58s CPU      0.69s WALL (     150 calls)

     drhodvus     :      0.00s CPU      0.00s WALL (       1 calls)

      General routines
     calbec       :      1.14s CPU      1.35s WALL (    4026 calls)
     fft          :      0.11s CPU      0.17s WALL (     185 calls)
     ffts         :      0.04s CPU      0.03s WALL (     306 calls)
     fftw         :      5.23s CPU      6.22s WALL (   81808 calls)
     davcio       :      0.04s CPU      0.03s WALL (     657 calls)
     write_rec    :      0.02s CPU      0.02s WALL (       6 calls)


     PHONON       :    19.19s CPU        21.72s WALL


   This run was terminated on:  16:40:47   7Dec2016            

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