
     Program PHONON v.6.0 (svn rev. 13188M) starts on  7Dec2016 at 13:12: 3 

     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/platinum.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


     Parallelization info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Min         118      55     18                 1712      556     102
     Max         119      56     19                 1715      558     104
     Sum         475     223     73                 6855     2229     411


     Check: negative/imaginary core charge=   -0.000004    0.000000

     Calculation of q =    1.0000000   0.0000000   0.0000000

   Info: using nr1, nr2, nr3 values from input

   Info: using nr1, nr2, nr3 values from input

     Parallelization info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Min         118      55     22                 1712      556     152
     Max         119      56     23                 1715      558     153
     Sum         475     223     91                 6855     2229     609


     Title: 
     phonons of Pt at X                                                         


     bravais-lattice index     =            2
     lattice parameter (alat)  =       7.4200  a.u.
     unit-cell volume          =     102.1296 (a.u.)^3
     number of atoms/cell      =            1
     number of atomic types    =            1
     number of electrons       =        10.00
     number of Kohn-Sham states=           18
     kinetic-energy cutoff     =      30.0000  Ry
     charge density cutoff     =     250.0000  Ry
     Exchange-correlation      =  SLA  PZ   NOGX NOGC ( 1  1  0  0 0 0)
     Non magnetic calculation with spin-orbit


     celldm(1)=   7.420000  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 Pt read from file:
     ./Pt.rel-pz-n-rrkjus.UPF
     MD5 check sum: 4baafe8ec1942611396c7a5466f52249
     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 


     atomic species   valence    mass     pseudopotential
        Pt            10.00   195.07800     Pt( 1.00)

     48 Sym. Ops., with inversion, found



   Cartesian axes

     site n.     atom                  positions (alat units)
         1           Pt  tau(   1) = (   0.0000000   0.0000000   0.0000000  )

     number of k points=     6  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) = (   0.7500000   0.2500000   0.2500000), wk =   0.0000000
        k(    3) = (   0.2500000  -0.2500000   0.7500000), wk =   0.5000000
        k(    4) = (   1.2500000  -0.2500000   0.7500000), wk =   0.0000000
        k(    5) = (   0.7500000   0.2500000  -0.2500000), wk =   0.2500000
        k(    6) = (   1.7500000   0.2500000  -0.2500000), wk =   0.0000000

     Dense  grid:     6855 G-vectors     FFT dimensions: (  27,  27,  27)

     Smooth grid:     2229 G-vectors     FFT dimensions: (  20,  20,  20)

     Estimated max dynamical RAM per process >       1.79Mb

     Estimated total allocated dynamical RAM >       7.17Mb

     Check: negative/imaginary core charge=   -0.000004    0.000000

     The potential is recalculated from file :
     /home/pietro/espresso-svn/tempdir/_ph0/platinum.save/charge-density.dat

     Starting wfc are   12 atomic +    6 random wfc

     Band Structure Calculation
     Davidson diagonalization with overlap

     ethr =  1.00E-10,  avg # of iterations = 15.2

     total cpu time spent up to now is        0.9 secs

     End of band structure calculation

          k =-0.2500 0.2500 0.2500 (   289 PWs)   bands (ev):

     9.3170   9.3170  13.3107  13.3107  13.5800  13.5800  14.7744  14.7744
    16.0692  16.0692  16.6624  16.6624  31.1506  31.1506  35.9701  35.9701
    39.8081  39.8081

          k = 0.7500 0.2500 0.2500 (   283 PWs)   bands (ev):

    11.2910  11.2910  12.4161  12.4161  13.9359  13.9359  15.5889  15.5889
    17.8747  17.8747  20.6641  20.6641  25.0087  25.0087  31.6343  31.6343
    33.8373  33.8373

          k = 0.2500-0.2500 0.7500 (   283 PWs)   bands (ev):

    11.2910  11.2910  12.4161  12.4161  13.9359  13.9359  15.5889  15.5889
    17.8747  17.8747  20.6641  20.6641  25.0087  25.0087  31.6343  31.6343
    33.8373  33.8373

          k = 1.2500-0.2500 0.7500 (   283 PWs)   bands (ev):

    11.2910  11.2910  12.4161  12.4161  13.9359  13.9359  15.5889  15.5889
    17.8747  17.8747  20.6641  20.6641  25.0087  25.0087  31.6343  31.6343
    33.8373  33.8373

          k = 0.7500 0.2500-0.2500 (   283 PWs)   bands (ev):

    11.2910  11.2910  12.4161  12.4161  13.9359  13.9359  15.5889  15.5889
    17.8747  17.8747  20.6641  20.6641  25.0087  25.0087  31.6343  31.6343
    33.8373  33.8373

          k = 1.7500 0.2500-0.2500 (   289 PWs)   bands (ev):

     9.3170   9.3170  13.3107  13.3107  13.5800  13.5800  14.7744  14.7744
    16.0692  16.0692  16.6624  16.6624  31.1506  31.1506  35.9701  35.9701
    39.8081  39.8081

     the Fermi energy is    17.9731 ev

     Writing output data file platinum.save

     phonons of Pt at X                                                         

     bravais-lattice index     =            2
     lattice parameter (alat)  =       7.4200  a.u.
     unit-cell volume          =     102.1296 (a.u.)^3
     number of atoms/cell      =            1
     number of atomic types    =            1
     kinetic-energy cut-off    =      30.0000  Ry
     charge density cut-off    =     250.0000  Ry
     convergence threshold     =      1.0E-16
     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)=    7.42000  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 = (   1.0000000   0.0000000   0.0000000 )

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


     G cutoff =  348.6487  (   1715 G-vectors)     FFT grid: ( 27, 27, 27)
     G cutoff =  167.3514  (    557 G-vectors)  smooth grid: ( 20, 20, 20)

     number of k points=     6  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) = (   0.7500000   0.2500000   0.2500000), wk =   0.0000000
        k(    3) = (   0.2500000  -0.2500000   0.7500000), wk =   0.5000000
        k(    4) = (   1.2500000  -0.2500000   0.7500000), wk =   0.0000000
        k(    5) = (   0.7500000   0.2500000  -0.2500000), wk =   0.2500000
        k(    6) = (   1.7500000   0.2500000  -0.2500000), wk =   0.0000000

     PseudoPot. # 1 for Pt read from file:
     ./Pt.rel-pz-n-rrkjus.UPF
     MD5 check sum: 4baafe8ec1942611396c7a5466f52249
     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, D_4h(4/mmm) point group:


     Atomic displacements:
     There are   2 irreducible representations

     Representation     1      1 modes -A_2u X_4' M_4'  To be done

     Representation     2      2 modes -E_u  X_5' M_5'  To be done



     Alpha used in Ewald sum =   2.6000
     PHONON       :     1.96s CPU         2.34s WALL



     Representation #  1 mode #   1

     Self-consistent Calculation

      iter #   1 total cpu time :     2.5 secs   av.it.:   8.3
      thresh= 1.000E-02 alpha_mix =  0.700 |ddv_scf|^2 =  4.837E-04

      iter #   2 total cpu time :     2.7 secs   av.it.:  10.7
      thresh= 2.199E-03 alpha_mix =  0.700 |ddv_scf|^2 =  5.208E-04

      iter #   3 total cpu time :     2.9 secs   av.it.:   9.3
      thresh= 2.282E-03 alpha_mix =  0.700 |ddv_scf|^2 =  2.227E-08

      iter #   4 total cpu time :     3.1 secs   av.it.:  10.7
      thresh= 1.492E-05 alpha_mix =  0.700 |ddv_scf|^2 =  1.950E-10

      iter #   5 total cpu time :     3.4 secs   av.it.:   9.7
      thresh= 1.396E-06 alpha_mix =  0.700 |ddv_scf|^2 =  4.734E-12

      iter #   6 total cpu time :     3.6 secs   av.it.:  10.3
      thresh= 2.176E-07 alpha_mix =  0.700 |ddv_scf|^2 =  6.745E-15

      iter #   7 total cpu time :     3.8 secs   av.it.:  10.7
      thresh= 8.213E-09 alpha_mix =  0.700 |ddv_scf|^2 =  2.979E-16

      iter #   8 total cpu time :     4.0 secs   av.it.:  10.0
      thresh= 1.726E-09 alpha_mix =  0.700 |ddv_scf|^2 =  1.378E-18

     End of self-consistent calculation

     Convergence has been achieved 


     Representation #  2 modes #   2  3

     Self-consistent Calculation

      iter #   1 total cpu time :     4.4 secs   av.it.:   7.5
      thresh= 1.000E-02 alpha_mix =  0.700 |ddv_scf|^2 =  7.681E-06

      iter #   2 total cpu time :     4.7 secs   av.it.:  11.5
      thresh= 2.771E-04 alpha_mix =  0.700 |ddv_scf|^2 =  1.049E-06

      iter #   3 total cpu time :     5.1 secs   av.it.:  11.2
      thresh= 1.024E-04 alpha_mix =  0.700 |ddv_scf|^2 =  2.459E-09

      iter #   4 total cpu time :     5.5 secs   av.it.:  11.2
      thresh= 4.959E-06 alpha_mix =  0.700 |ddv_scf|^2 =  4.590E-12

      iter #   5 total cpu time :     5.8 secs   av.it.:  11.0
      thresh= 2.142E-07 alpha_mix =  0.700 |ddv_scf|^2 =  4.683E-14

      iter #   6 total cpu time :     6.2 secs   av.it.:  11.0
      thresh= 2.164E-08 alpha_mix =  0.700 |ddv_scf|^2 =  7.103E-16

      iter #   7 total cpu time :     6.5 secs   av.it.:  10.7
      thresh= 2.665E-09 alpha_mix =  0.700 |ddv_scf|^2 =  5.031E-19

     End of self-consistent calculation

     Convergence has been achieved 

     Number of q in the star =    3
     List of q in the star:
          1   1.000000000   0.000000000   0.000000000
          2   0.000000000   0.000000000   1.000000000
          3   0.000000000   1.000000000   0.000000000

     Diagonalizing the dynamical matrix

     q = (    1.000000000   0.000000000   0.000000000 ) 

 **************************************************************************
     freq (    1) =       3.691550 [THz] =     123.136841 [cm-1]
     freq (    2) =       3.691550 [THz] =     123.136841 [cm-1]
     freq (    3) =       5.815216 [THz] =     193.974741 [cm-1]
 **************************************************************************

     Mode symmetry, D_4h(4/mmm) point group:

     freq (  1 -  2) =        123.1  [cm-1]   --> E_u  X_5' M_5'     
     freq (  3 -  3) =        194.0  [cm-1]   --> A_2u X_4' M_4'     

     init_run     :      0.25s CPU      0.29s WALL (       1 calls)
     electrons    :      0.50s CPU      0.66s WALL (       1 calls)

     Called by init_run:
     wfcinit      :      0.00s CPU      0.00s WALL (       1 calls)
     potinit      :      0.00s CPU      0.01s WALL (       1 calls)

     Called by electrons:
     c_bands      :      0.50s CPU      0.65s WALL (       1 calls)
     v_of_rho     :      0.00s CPU      0.00s WALL (       2 calls)
     newd         :      0.05s CPU      0.06s WALL (       2 calls)

     Called by c_bands:
     init_us_2    :      0.00s CPU      0.00s WALL (      69 calls)
     cegterg      :      0.45s CPU      0.59s WALL (       6 calls)

     Called by sum_band:

     Called by *egterg:
     h_psi        :      1.16s CPU      1.47s WALL (    1007 calls)
     s_psi        :      0.27s CPU      0.34s WALL (    1977 calls)
     g_psi        :      0.00s CPU      0.00s WALL (      91 calls)
     cdiaghg      :      0.16s CPU      0.18s WALL (      97 calls)

     Called by h_psi:
     h_psi:pot    :      1.15s CPU      1.46s WALL (    1007 calls)
     h_psi:calbec :      0.15s CPU      0.17s WALL (    1007 calls)
     vloc_psi     :      0.87s CPU      1.13s WALL (    1007 calls)
     add_vuspsi   :      0.13s CPU      0.15s WALL (    1007 calls)

     General routines
     calbec       :      0.32s CPU      0.37s WALL (    2130 calls)
     fft          :      0.10s CPU      0.19s WALL (     221 calls)
     ffts         :      0.00s CPU      0.00s WALL (      73 calls)
     fftw         :      0.83s CPU      1.05s WALL (   41356 calls)
     interpolate  :      0.00s CPU      0.01s WALL (      55 calls)
     davcio       :      0.01s CPU      0.02s WALL (     455 calls)

     Parallel routines
     fft_scatter  :      0.48s CPU      0.67s WALL (   41650 calls)

     PHONON       :     5.56s CPU         6.52s WALL

     INITIALIZATION: 
     phq_setup    :      0.00s CPU      0.01s WALL (       1 calls)
     phq_init     :      0.65s CPU      0.72s WALL (       1 calls)

     phq_init     :      0.65s CPU      0.72s WALL (       1 calls)
     set_drhoc    :      0.16s CPU      0.16s WALL (       3 calls)
     init_vloc    :      0.01s CPU      0.01s WALL (       2 calls)
     init_us_1    :      0.45s CPU      0.58s WALL (       2 calls)
     newd         :      0.05s CPU      0.06s WALL (       2 calls)
     dvanqq       :      0.14s CPU      0.15s WALL (       1 calls)
     drho         :      0.26s CPU      0.31s WALL (       1 calls)

     DYNAMICAL MATRIX:
     dynmat0      :      0.14s CPU      0.15s WALL (       1 calls)
     phqscf       :      3.59s CPU      4.17s WALL (       1 calls)
     dynmatrix    :      0.00s CPU      0.01s WALL (       1 calls)

     phqscf       :      3.59s CPU      4.17s WALL (       1 calls)
     solve_linter :      3.58s CPU      4.15s WALL (       2 calls)
     drhodv       :      0.02s CPU      0.02s WALL (       2 calls)

     dynmat0      :      0.14s CPU      0.15s WALL (       1 calls)
     dynmat_us    :      0.04s CPU      0.04s WALL (       1 calls)
     d2ionq       :      0.00s CPU      0.00s WALL (       1 calls)
     dynmatcc     :      0.10s CPU      0.10s WALL (       1 calls)

     dynmat_us    :      0.04s CPU      0.04s WALL (       1 calls)
     addusdynmat  :      0.01s CPU      0.01s WALL (       1 calls)

     phqscf       :      3.59s CPU      4.17s WALL (       1 calls)
     solve_linter :      3.58s CPU      4.15s WALL (       2 calls)

     solve_linter :      3.58s CPU      4.15s WALL (       2 calls)
     dvqpsi_us    :      0.07s CPU      0.09s WALL (       9 calls)
     ortho        :      0.04s CPU      0.07s WALL (      66 calls)
     cgsolve      :      1.58s CPU      1.91s WALL (      66 calls)
     incdrhoscf   :      0.11s CPU      0.10s WALL (      66 calls)
     addusddens   :      0.58s CPU      0.63s WALL (      17 calls)
     vpsifft      :      0.07s CPU      0.08s WALL (      57 calls)
     dv_of_drho   :      0.00s CPU      0.03s WALL (      22 calls)
     mix_pot      :      0.02s CPU      0.01s WALL (      15 calls)
     psymdvscf    :      0.39s CPU      0.42s WALL (      15 calls)
     newdq        :      0.68s CPU      0.76s WALL (      15 calls)
     adddvscf     :      0.03s CPU      0.03s WALL (      57 calls)
     drhodvus     :      0.00s CPU      0.00s WALL (       2 calls)

     dvqpsi_us    :      0.07s CPU      0.09s WALL (       9 calls)
     dvqpsi_us_on :      0.06s CPU      0.07s WALL (       9 calls)

     cgsolve      :      1.58s CPU      1.91s WALL (      66 calls)
     ch_psi       :      1.50s CPU      1.82s WALL (     904 calls)

     ch_psi       :      1.50s CPU      1.82s WALL (     904 calls)
     h_psi        :      1.16s CPU      1.47s WALL (    1007 calls)
     last         :      0.36s CPU      0.47s WALL (     904 calls)

     h_psi        :      1.16s CPU      1.47s WALL (    1007 calls)
     add_vuspsi   :      0.13s CPU      0.15s WALL (    1007 calls)

     incdrhoscf   :      0.11s CPU      0.10s WALL (      66 calls)

     drhodvus     :      0.00s CPU      0.00s WALL (       2 calls)

      General routines
     calbec       :      0.32s CPU      0.37s WALL (    2130 calls)
     fft          :      0.10s CPU      0.19s WALL (     221 calls)
     ffts         :      0.00s CPU      0.00s WALL (      73 calls)
     fftw         :      0.83s CPU      1.05s WALL (   41356 calls)
     davcio       :      0.01s CPU      0.02s WALL (     455 calls)
     write_rec    :      0.01s CPU      0.03s WALL (      17 calls)


     PHONON       :     5.56s CPU         6.52s WALL


   This run was terminated on:  13:12:10   7Dec2016            

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