
     Program PHONON v.6.0 (svn rev. 13188M) starts on  7Dec2016 at 13:15:15 

     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/Pt_pbe.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  PW   PBX  PBC ( 1  4  3  4 0 0)
     Any further DFT definition will be discarded
     Please, verify this is what you really want


     Parallelization info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Min         145      60     18                 2350      605     102
     Max         146      61     19                 2353      606     104
     Sum         583     241     73                 9409     2421     411


     Calculation of q =    0.0000000   0.0000000   0.0000000

     phonons of Pt at Gamma                                                     

     bravais-lattice index     =            2
     lattice parameter (alat)  =       7.5500  a.u.
     unit-cell volume          =     107.5922 (a.u.)^3
     number of atoms/cell      =            1
     number of atomic types    =            1
     kinetic-energy cut-off    =      30.0000  Ry
     charge density cut-off    =     300.0000  Ry
     convergence threshold     =      1.0E-16
     beta                      =       0.7000
     number of iterations used =            4
     Exchange-correlation      =  SLA  PW   PBX  PBC ( 1  4  3  4 0 0)
     Non magnetic calculation with spin-orbit

     celldm(1)=    7.55000  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     Pt 195.0780   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 =  433.1671  (   2350 G-vectors)     FFT grid: ( 30, 30, 30)
     G cutoff =  173.2668  (    605 G-vectors)  smooth grid: ( 20, 20, 20)

     number of k points=     2  Marzari-Vanderbilt smearing, width (Ry)=  0.0200
                       cart. coord. in units 2pi/alat
        k(    1) = (  -0.2500000   0.2500000   0.2500000), wk =   0.2500000
        k(    2) = (   0.2500000  -0.2500000   0.7500000), wk =   0.7500000

     PseudoPot. # 1 for Pt read from file:
     ./Pt.rel-pbe-n-rrkjus.UPF
     MD5 check sum: f1163e321df7e874ff6c87b26313b9cd
     Pseudo is Ultrasoft + core correction, Zval = 10.0
     Generated by new atomic code, or converted to UPF format
     Using radial grid of 1277 points,  6 beta functions with: 
                l(1) =   2
                l(2) =   2
                l(3) =   2
                l(4) =   2
                l(5) =   1
                l(6) =   1
     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       :     1.18s CPU         1.47s WALL



     Representation #  1 modes #   1  2  3

     Self-consistent Calculation

     Pert. #  1: Fermi energy shift (Ry) =     0.0000E+00     0.0000E+00
     Pert. #  2: Fermi energy shift (Ry) =    -4.3082E-26    -3.1347E-38
     Pert. #  3: Fermi energy shift (Ry) =     3.4466E-26     0.0000E+00

      iter #   1 total cpu time :     2.1 secs   av.it.:   6.5
      thresh= 1.000E-02 alpha_mix =  0.700 |ddv_scf|^2 =  3.886E-07

     Pert. #  1: Fermi energy shift (Ry) =     1.7233E-26     1.2245E-40
     Pert. #  2: Fermi energy shift (Ry) =     0.0000E+00     0.0000E+00
     Pert. #  3: Fermi energy shift (Ry) =     2.5849E-26    -6.1224E-41

      iter #   2 total cpu time :     3.1 secs   av.it.:  12.3
      thresh= 6.234E-05 alpha_mix =  0.700 |ddv_scf|^2 =  1.942E-08

     Pert. #  1: Fermi energy shift (Ry) =     0.0000E+00    -1.2245E-40
     Pert. #  2: Fermi energy shift (Ry) =     2.5849E-26     1.2245E-40
     Pert. #  3: Fermi energy shift (Ry) =     8.6165E-27    -9.1835E-41

      iter #   3 total cpu time :     4.0 secs   av.it.:  10.8
      thresh= 1.394E-05 alpha_mix =  0.700 |ddv_scf|^2 =  1.264E-09

     Pert. #  1: Fermi energy shift (Ry) =     0.0000E+00    -7.6530E-42
     Pert. #  2: Fermi energy shift (Ry) =    -8.6165E-27    -2.2959E-41
     Pert. #  3: Fermi energy shift (Ry) =    -1.7233E-26    -9.5662E-42

      iter #   4 total cpu time :     4.6 secs   av.it.:  10.8
      thresh= 3.555E-06 alpha_mix =  0.700 |ddv_scf|^2 =  1.526E-12

     Pert. #  1: Fermi energy shift (Ry) =    -3.4466E-26     0.0000E+00
     Pert. #  2: Fermi energy shift (Ry) =    -8.6165E-27    -2.3915E-43
     Pert. #  3: Fermi energy shift (Ry) =    -8.6165E-27     0.0000E+00

      iter #   5 total cpu time :     5.2 secs   av.it.:  11.5
      thresh= 1.235E-07 alpha_mix =  0.700 |ddv_scf|^2 =  7.326E-15

     Pert. #  1: Fermi energy shift (Ry) =     0.0000E+00     4.7831E-43
     Pert. #  2: Fermi energy shift (Ry) =    -2.5849E-26    -7.1746E-43
     Pert. #  3: Fermi energy shift (Ry) =     8.6165E-27    -1.1958E-43

      iter #   6 total cpu time :     5.9 secs   av.it.:  11.7
      thresh= 8.559E-09 alpha_mix =  0.700 |ddv_scf|^2 =  8.998E-17

     Pert. #  1: Fermi energy shift (Ry) =    -1.7233E-26     0.0000E+00
     Pert. #  2: Fermi energy shift (Ry) =     8.6165E-27    -6.8757E-43
     Pert. #  3: Fermi energy shift (Ry) =     8.6165E-27    -5.9789E-44

      iter #   7 total cpu time :     6.5 secs   av.it.:  11.8
      thresh= 9.486E-10 alpha_mix =  0.700 |ddv_scf|^2 =  2.015E-18

     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) =      -0.014109 [THz] =      -0.470618 [cm-1]
     freq (    2) =      -0.014109 [THz] =      -0.470618 [cm-1]
     freq (    3) =      -0.014109 [THz] =      -0.470618 [cm-1]
 **************************************************************************

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

     freq (  1 -  3) =         -0.5  [cm-1]   --> T_1u G_15  G_4- I  

     PHONON       :     4.89s CPU         6.54s WALL

     INITIALIZATION: 
     phq_setup    :      0.02s CPU      0.03s WALL (       1 calls)
     phq_init     :      0.64s CPU      0.74s WALL (       1 calls)

     phq_init     :      0.64s CPU      0.74s WALL (       1 calls)
     set_drhoc    :      0.20s CPU      0.21s WALL (       3 calls)
     init_vloc    :      0.01s CPU      0.01s WALL (       1 calls)
     init_us_1    :      0.28s CPU      0.40s WALL (       1 calls)
     newd         :      0.03s CPU      0.04s WALL (       1 calls)
     dvanqq       :      0.15s CPU      0.17s WALL (       1 calls)
     drho         :      0.17s CPU      0.20s WALL (       1 calls)

     DYNAMICAL MATRIX:
     dynmat0      :      0.18s CPU      0.20s WALL (       1 calls)
     phqscf       :      3.71s CPU      5.06s WALL (       1 calls)
     dynmatrix    :      0.00s CPU      0.01s WALL (       1 calls)

     phqscf       :      3.71s CPU      5.06s WALL (       1 calls)
     solve_linter :      3.69s CPU      5.05s WALL (       1 calls)
     drhodv       :      0.01s CPU      0.01s WALL (       1 calls)

     dynmat0      :      0.18s CPU      0.20s WALL (       1 calls)
     dynmat_us    :      0.03s CPU      0.03s WALL (       1 calls)
     d2ionq       :      0.00s CPU      0.00s WALL (       1 calls)
     dynmatcc     :      0.14s CPU      0.16s WALL (       1 calls)

     dynmat_us    :      0.03s CPU      0.03s WALL (       1 calls)
     addusdynmat  :      0.01s CPU      0.01s WALL (       1 calls)

     phqscf       :      3.71s CPU      5.06s WALL (       1 calls)
     solve_linter :      3.69s CPU      5.05s WALL (       1 calls)

     solve_linter :      3.69s CPU      5.05s WALL (       1 calls)
     dvqpsi_us    :      0.06s CPU      0.06s WALL (       6 calls)
     ortho        :      0.04s CPU      0.06s WALL (      42 calls)
     cgsolve      :      1.24s CPU      1.89s WALL (      42 calls)
     incdrhoscf   :      0.06s CPU      0.09s WALL (      42 calls)
     addusddens   :      0.28s CPU      0.37s WALL (       8 calls)
     vpsifft      :      0.02s CPU      0.06s WALL (      36 calls)
     dv_of_drho   :      0.09s CPU      0.13s WALL (      21 calls)
     mix_pot      :      0.01s CPU      0.03s WALL (       7 calls)
     ef_shift     :      0.01s CPU      0.02s WALL (       8 calls)
     localdos     :      0.02s CPU      0.03s WALL (       1 calls)
     psymdvscf    :      1.20s CPU      1.25s WALL (       7 calls)
     newdq        :      0.50s CPU      0.65s WALL (       7 calls)
     adddvscf     :      0.02s CPU      0.02s WALL (      36 calls)
     drhodvus     :      0.00s CPU      0.00s WALL (       1 calls)

     dvqpsi_us    :      0.06s CPU      0.06s WALL (       6 calls)
     dvqpsi_us_on :      0.05s CPU      0.05s WALL (       6 calls)

     cgsolve      :      1.24s CPU      1.89s WALL (      42 calls)
     ch_psi       :      1.17s CPU      1.73s WALL (     622 calls)

     ch_psi       :      1.17s CPU      1.73s WALL (     622 calls)
     h_psi        :      0.78s CPU      1.10s WALL (     622 calls)
     last         :      0.30s CPU      0.51s WALL (     622 calls)

     h_psi        :      0.78s CPU      1.10s WALL (     622 calls)
     add_vuspsi   :      0.08s CPU      0.10s WALL (     622 calls)

     incdrhoscf   :      0.06s CPU      0.09s WALL (      42 calls)

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

      General routines
     calbec       :      0.28s CPU      0.36s WALL (    1380 calls)
     fft          :      0.26s CPU      0.69s WALL (     454 calls)
     ffts         :      0.01s CPU      0.02s WALL (     106 calls)
     fftw         :      0.53s CPU      0.82s WALL (   24924 calls)
     davcio       :      0.04s CPU      0.01s WALL (     239 calls)
     write_rec    :      0.02s CPU      0.02s WALL (       8 calls)


     PHONON       :     4.89s CPU         6.54s WALL


   This run was terminated on:  13:15:22   7Dec2016            

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