
     Program PHONON v.6.0 (svn rev. 13188M) starts on  7Dec2016 at 13:15:22 

     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 =    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         145      60     22                 2350      605     152
     Max         146      61     23                 2353      606     153
     Sum         583     241     91                 9409     2421     609


     Title: 
     phonons of Pt at X                                                         


     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
     number of electrons       =        10.00
     number of Kohn-Sham states=           18
     kinetic-energy cutoff     =      30.0000  Ry
     charge density cutoff     =     300.0000  Ry
     Exchange-correlation      =  SLA  PW   PBX  PBC ( 1  4  3  4 0 0)
     Non magnetic calculation with spin-orbit


     celldm(1)=   7.550000  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-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 


     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:     9409 G-vectors     FFT dimensions: (  30,  30,  30)

     Smooth grid:     2421 G-vectors     FFT dimensions: (  20,  20,  20)

     Estimated max dynamical RAM per process >       2.31Mb

     Estimated total allocated dynamical RAM >       9.23Mb

     The potential is recalculated from file :
     /home/pietro/espresso-svn/tempdir/_ph0/Pt_pbe.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 = 15.5

     total cpu time spent up to now is        1.0 secs

     End of band structure calculation

          k =-0.2500 0.2500 0.2500 (   302 PWs)   bands (ev):

     8.9305   8.9305  12.7054  12.7054  12.9119  12.9119  14.1045  14.1045
    15.2417  15.2417  15.8177  15.8177  29.8118  29.8118  34.7512  34.7512
    38.2229  38.2229

          k = 0.7500 0.2500 0.2500 (   298 PWs)   bands (ev):

    10.8397  10.8397  11.8852  11.8852  13.3010  13.3010  14.8260  14.8260
    16.8893  16.8893  19.5990  19.5990  23.8498  23.8498  30.2151  30.2151
    32.4551  32.4551

          k = 0.2500-0.2500 0.7500 (   298 PWs)   bands (ev):

    10.8397  10.8397  11.8852  11.8852  13.3010  13.3010  14.8260  14.8260
    16.8893  16.8893  19.5990  19.5990  23.8498  23.8498  30.2151  30.2151
    32.4551  32.4551

          k = 1.2500-0.2500 0.7500 (   298 PWs)   bands (ev):

    10.8397  10.8397  11.8852  11.8852  13.3010  13.3010  14.8260  14.8260
    16.8893  16.8893  19.5990  19.5990  23.8498  23.8498  30.2151  30.2151
    32.4551  32.4551

          k = 0.7500 0.2500-0.2500 (   298 PWs)   bands (ev):

    10.8397  10.8397  11.8852  11.8852  13.3010  13.3010  14.8260  14.8260
    16.8893  16.8893  19.5990  19.5990  23.8498  23.8498  30.2151  30.2151
    32.4551  32.4551

          k = 1.7500 0.2500-0.2500 (   302 PWs)   bands (ev):

     8.9305   8.9305  12.7054  12.7054  12.9119  12.9119  14.1045  14.1045
    15.2417  15.2417  15.8177  15.8177  29.8118  29.8118  34.7512  34.7512
    38.2229  38.2229

     the Fermi energy is    16.9877 ev

     Writing output data file Pt_pbe.save

     phonons of Pt at X                                                         

     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 = (   1.0000000   0.0000000   0.0000000 )

     17 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=     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-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, 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 =   2.8000
     PHONON       :     2.28s CPU         2.83s WALL



     Representation #  1 mode #   1

     Self-consistent Calculation

      iter #   1 total cpu time :     3.2 secs   av.it.:   8.3
      thresh= 1.000E-02 alpha_mix =  0.700 |ddv_scf|^2 =  3.134E-04

      iter #   2 total cpu time :     3.6 secs   av.it.:  11.0
      thresh= 1.770E-03 alpha_mix =  0.700 |ddv_scf|^2 =  3.379E-04

      iter #   3 total cpu time :     3.8 secs   av.it.:  10.0
      thresh= 1.838E-03 alpha_mix =  0.700 |ddv_scf|^2 =  4.835E-08

      iter #   4 total cpu time :     4.1 secs   av.it.:  10.7
      thresh= 2.199E-05 alpha_mix =  0.700 |ddv_scf|^2 =  1.962E-10

      iter #   5 total cpu time :     4.4 secs   av.it.:   9.7
      thresh= 1.401E-06 alpha_mix =  0.700 |ddv_scf|^2 =  9.869E-12

      iter #   6 total cpu time :     4.7 secs   av.it.:  10.3
      thresh= 3.142E-07 alpha_mix =  0.700 |ddv_scf|^2 =  1.923E-14

      iter #   7 total cpu time :     5.0 secs   av.it.:  10.7
      thresh= 1.387E-08 alpha_mix =  0.700 |ddv_scf|^2 =  1.811E-16

      iter #   8 total cpu time :     5.3 secs   av.it.:  10.3
      thresh= 1.346E-09 alpha_mix =  0.700 |ddv_scf|^2 =  5.368E-18

     End of self-consistent calculation

     Convergence has been achieved 


     Representation #  2 modes #   2  3

     Self-consistent Calculation

      iter #   1 total cpu time :     5.8 secs   av.it.:   7.5
      thresh= 1.000E-02 alpha_mix =  0.700 |ddv_scf|^2 =  4.878E-06

      iter #   2 total cpu time :     6.3 secs   av.it.:  12.0
      thresh= 2.209E-04 alpha_mix =  0.700 |ddv_scf|^2 =  6.398E-07

      iter #   3 total cpu time :     6.8 secs   av.it.:  11.7
      thresh= 7.999E-05 alpha_mix =  0.700 |ddv_scf|^2 =  5.882E-09

      iter #   4 total cpu time :     7.3 secs   av.it.:  11.0
      thresh= 7.669E-06 alpha_mix =  0.700 |ddv_scf|^2 =  1.078E-11

      iter #   5 total cpu time :     7.8 secs   av.it.:  11.5
      thresh= 3.284E-07 alpha_mix =  0.700 |ddv_scf|^2 =  9.549E-14

      iter #   6 total cpu time :     8.3 secs   av.it.:  10.3
      thresh= 3.090E-08 alpha_mix =  0.700 |ddv_scf|^2 =  3.038E-15

      iter #   7 total cpu time :     8.8 secs   av.it.:  11.0
      thresh= 5.511E-09 alpha_mix =  0.700 |ddv_scf|^2 =  5.891E-18

     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) =       3.495832 [THz] =     116.608394 [cm-1]
     freq (    2) =       3.495832 [THz] =     116.608394 [cm-1]
     freq (    3) =       5.404933 [THz] =     180.289162 [cm-1]
 **************************************************************************

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

     freq (  1 -  2) =        116.6  [cm-1]   --> E_u  X_5' M_5'     
     freq (  3 -  3) =        180.3  [cm-1]   --> A_2u X_4' M_4'     

     init_run     :      0.31s CPU      0.39s WALL (       1 calls)
     electrons    :      0.48s CPU      0.64s WALL (       1 calls)

     Called by init_run:
     wfcinit      :      0.00s CPU      0.00s WALL (       1 calls)
     potinit      :      0.02s CPU      0.02s WALL (       1 calls)

     Called by electrons:
     c_bands      :      0.47s CPU      0.64s WALL (       1 calls)
     v_of_rho     :      0.02s CPU      0.02s WALL (       2 calls)
     newd         :      0.08s CPU      0.09s WALL (       2 calls)

     Called by c_bands:
     init_us_2    :      0.01s CPU      0.00s WALL (      69 calls)
     cegterg      :      0.45s CPU      0.61s WALL (       6 calls)

     Called by sum_band:

     Called by *egterg:
     h_psi        :      1.18s CPU      1.83s WALL (    1021 calls)
     s_psi        :      0.29s CPU      0.40s WALL (    2003 calls)
     g_psi        :      0.00s CPU      0.00s WALL (      93 calls)
     cdiaghg      :      0.15s CPU      0.19s WALL (      99 calls)

     Called by h_psi:
     h_psi:pot    :      1.17s CPU      1.82s WALL (    1021 calls)
     h_psi:calbec :      0.09s CPU      0.22s WALL (    1021 calls)
     vloc_psi     :      0.95s CPU      1.39s WALL (    1021 calls)
     add_vuspsi   :      0.13s CPU      0.21s WALL (    1021 calls)

     General routines
     calbec       :      0.31s CPU      0.55s WALL (    2156 calls)
     fft          :      0.20s CPU      0.34s WALL (     445 calls)
     ffts         :      0.00s CPU      0.01s WALL (      73 calls)
     fftw         :      0.78s CPU      1.24s WALL (   41976 calls)
     interpolate  :      0.03s CPU      0.05s WALL (      55 calls)
     davcio       :      0.01s CPU      0.02s WALL (     455 calls)

     Parallel routines
     fft_scatter  :      0.41s CPU      0.83s WALL (   42494 calls)

     PHONON       :     6.70s CPU         8.87s WALL

     INITIALIZATION: 
     phq_setup    :      0.02s CPU      0.02s WALL (       1 calls)
     phq_init     :      0.85s CPU      0.97s WALL (       1 calls)

     phq_init     :      0.85s CPU      0.97s WALL (       1 calls)
     set_drhoc    :      0.22s CPU      0.22s WALL (       3 calls)
     init_vloc    :      0.01s CPU      0.01s WALL (       2 calls)
     init_us_1    :      0.52s CPU      0.69s WALL (       2 calls)
     newd         :      0.08s CPU      0.09s WALL (       2 calls)
     dvanqq       :      0.19s CPU      0.22s WALL (       1 calls)
     drho         :      0.29s CPU      0.33s WALL (       1 calls)

     DYNAMICAL MATRIX:
     dynmat0      :      0.21s CPU      0.25s WALL (       1 calls)
     phqscf       :      4.41s CPU      6.03s WALL (       1 calls)
     dynmatrix    :      0.00s CPU      0.01s WALL (       1 calls)

     phqscf       :      4.41s CPU      6.03s WALL (       1 calls)
     solve_linter :      4.39s CPU      6.00s WALL (       2 calls)
     drhodv       :      0.02s CPU      0.02s WALL (       2 calls)

     dynmat0      :      0.21s CPU      0.25s WALL (       1 calls)
     dynmat_us    :      0.03s CPU      0.04s WALL (       1 calls)
     d2ionq       :      0.00s CPU      0.01s WALL (       1 calls)
     dynmatcc     :      0.17s CPU      0.18s WALL (       1 calls)

     dynmat_us    :      0.03s CPU      0.04s WALL (       1 calls)
     addusdynmat  :      0.01s CPU      0.01s WALL (       1 calls)

     phqscf       :      4.41s CPU      6.03s WALL (       1 calls)
     solve_linter :      4.39s CPU      6.00s WALL (       2 calls)

     solve_linter :      4.39s CPU      6.00s WALL (       2 calls)
     dvqpsi_us    :      0.07s CPU      0.09s WALL (       9 calls)
     ortho        :      0.06s CPU      0.11s WALL (      66 calls)
     cgsolve      :      1.71s CPU      2.57s WALL (      66 calls)
     incdrhoscf   :      0.08s CPU      0.12s WALL (      66 calls)
     addusddens   :      0.76s CPU      0.94s WALL (      17 calls)
     vpsifft      :      0.04s CPU      0.07s WALL (      57 calls)
     dv_of_drho   :      0.09s CPU      0.11s WALL (      22 calls)
     mix_pot      :      0.02s CPU      0.03s WALL (      15 calls)
     psymdvscf    :      0.57s CPU      0.68s WALL (      15 calls)
     newdq        :      0.92s CPU      1.16s WALL (      15 calls)
     adddvscf     :      0.02s 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      :      1.71s CPU      2.57s WALL (      66 calls)
     ch_psi       :      1.66s CPU      2.47s WALL (     916 calls)

     ch_psi       :      1.66s CPU      2.47s WALL (     916 calls)
     h_psi        :      1.18s CPU      1.83s WALL (    1021 calls)
     last         :      0.50s CPU      0.69s WALL (     916 calls)

     h_psi        :      1.18s CPU      1.83s WALL (    1021 calls)
     add_vuspsi   :      0.13s CPU      0.21s WALL (    1021 calls)

     incdrhoscf   :      0.08s CPU      0.12s WALL (      66 calls)

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

      General routines
     calbec       :      0.31s CPU      0.55s WALL (    2156 calls)
     fft          :      0.20s CPU      0.34s WALL (     445 calls)
     ffts         :      0.00s CPU      0.01s WALL (      73 calls)
     fftw         :      0.78s CPU      1.24s WALL (   41976 calls)
     davcio       :      0.01s CPU      0.02s WALL (     455 calls)
     write_rec    :      0.04s CPU      0.04s WALL (      17 calls)


     PHONON       :     6.70s CPU         8.87s WALL


   This run was terminated on:  13:15:31   7Dec2016            

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