
     Program PHONON v.6.0 (svn rev. 13188M) starts on  7Dec2016 at 16:29:24 

     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/o2_mol.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   PBE  PBE ( 1  4  3  4 0 0)
     Any further DFT definition will be discarded
     Please, verify this is what you really want

               file O.pbe-rrkjus.UPF: wavefunction(s)  2S renormalized

     Parallelization info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Min         996     358     88                47260    10162    1259
     Max         997     359     90                47265    10165    1262
     Sum        3985    1433    357               189047    40651    5041

     Generating pointlists ...
     new r_m :   0.0965 (alat units)  0.9650 (a.u.) for type    1

     Calculation of q =    0.0000000   0.0000000   0.0000000

     phonons of O2 at Gamma                                                     

     bravais-lattice index     =            1
     lattice parameter (alat)  =      10.0000  a.u.
     unit-cell volume          =    1000.0000 (a.u.)^3
     number of atoms/cell      =            2
     number of atomic types    =            1
     kinetic-energy cut-off    =      45.0000  Ry
     charge density cut-off    =     500.0000  Ry
     convergence threshold     =      1.0E-15
     beta                      =       0.7000
     number of iterations used =            4
     Exchange-correlation      =  SLA  PW   PBE  PBE ( 1  4  3  4 0 0)


     celldm(1)=   10.00000  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) = (  1.0000  0.0000  0.0000 )  
               a(2) = (  0.0000  1.0000  0.0000 )  
               a(3) = (  0.0000  0.0000  1.0000 )  

     reciprocal axes: (cart. coord. in units 2 pi/alat)
               b(1) = (  1.0000  0.0000  0.0000 )  
               b(2) = (  0.0000  1.0000  0.0000 )  
               b(3) = (  0.0000  0.0000  1.0000 )  


     Atoms inside the unit cell: 

     Cartesian axes

     site n.  atom      mass           positions (alat units)
        1     O   15.9994   tau(    1) = (   -0.11697    0.00000    0.00000  )
        2     O   15.9994   tau(    2) = (    0.11697    0.00000    0.00000  )

     Computing dynamical matrix for 
                    q = (   0.0000000   0.0000000   0.0000000 )

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


     G cutoff = 1266.5148  (  47262 G-vectors)     FFT grid: ( 72, 72, 72)
     G cutoff =  455.9453  (  10165 G-vectors)  smooth grid: ( 45, 45, 45)
     number of k points=     2
                       cart. coord. in units 2pi/alat
        k(    1) = (   0.0000000   0.0000000   0.0000000), wk =   1.0000000
        k(    2) = (   0.0000000   0.0000000   0.0000000), wk =   1.0000000

     PseudoPot. # 1 for O  read from file:
     ./O.pbe-rrkjus.UPF
     MD5 check sum: 390ba29e75625707450f3bd3f0eb6be9
     Pseudo is Ultrasoft, Zval =  6.0
     Generated by new atomic code, or converted to UPF format
     Using radial grid of 1269 points,  4 beta functions with: 
                l(1) =   0
                l(2) =   0
                l(3) =   1
                l(4) =   1
     Q(r) pseudized with 0 coefficients 


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

     k=gamma and q=gamma tricks are used


     Electric field:
     Dielectric constant and polarizability
     Born effective charges in two ways 


     Atomic displacements:
     There are   6 irreducible representations

     Representation     1      1 modes -A  To be done

     Representation     2      1 modes -A  To be done

     Representation     3      1 modes -A  To be done

     Representation     4      1 modes - Calculated using symmetry

     Representation     5      1 modes - Calculated using symmetry

     Representation     6      1 modes - Calculated using symmetry



     Alpha used in Ewald sum =   2.8000
     PHONON       :     7.42s CPU        11.98s WALL


     Electric Fields Calculation

      iter #   1 total cpu time :    17.7 secs   av.it.:   5.0
      thresh= 1.000E-02 alpha_mix =  0.700 |ddv_scf|^2 =  1.109E-06

      iter #   2 total cpu time :    21.6 secs   av.it.:   8.0
      thresh= 1.053E-04 alpha_mix =  0.700 |ddv_scf|^2 =  2.378E-07

      iter #   3 total cpu time :    25.3 secs   av.it.:   7.7
      thresh= 4.877E-05 alpha_mix =  0.700 |ddv_scf|^2 =  7.169E-07

      iter #   4 total cpu time :    28.7 secs   av.it.:   6.0
      thresh= 8.467E-05 alpha_mix =  0.700 |ddv_scf|^2 =  3.672E-09

      iter #   5 total cpu time :    32.7 secs   av.it.:   8.0
      thresh= 6.060E-06 alpha_mix =  0.700 |ddv_scf|^2 =  1.726E-10

      iter #   6 total cpu time :    36.2 secs   av.it.:   8.5
      thresh= 1.314E-06 alpha_mix =  0.700 |ddv_scf|^2 =  1.242E-11

      iter #   7 total cpu time :    40.1 secs   av.it.:   7.7
      thresh= 3.524E-07 alpha_mix =  0.700 |ddv_scf|^2 =  1.631E-12

      iter #   8 total cpu time :    44.7 secs   av.it.:   8.0
      thresh= 1.277E-07 alpha_mix =  0.700 |ddv_scf|^2 =  8.031E-14

      iter #   9 total cpu time :    48.4 secs   av.it.:   8.0
      thresh= 2.834E-08 alpha_mix =  0.700 |ddv_scf|^2 =  4.585E-14

      iter #  10 total cpu time :    52.1 secs   av.it.:   7.5
      thresh= 2.141E-08 alpha_mix =  0.700 |ddv_scf|^2 =  2.751E-15

      iter #  11 total cpu time :    55.9 secs   av.it.:   8.3
      thresh= 5.245E-09 alpha_mix =  0.700 |ddv_scf|^2 =  3.893E-17

     End of electric fields calculation

          Dielectric constant in cartesian axis 

          (       1.206786032       0.000000000       0.000000000 )
          (       0.000000000       1.114029570       0.000000000 )
          (       0.000000000       0.000000000       1.114029570 )

     Polarizability (a.u.)^3                    Polarizability (A^3)
     15.39      0.00      0.00             2.2812        0.0000        0.0000
      0.00      8.74      0.00             0.0000        1.2954        0.0000
      0.00      0.00      8.74             0.0000        0.0000        1.2954

          Effective charges (d Force / dE) in cartesian axis

           atom      1   O  
      Ex  (        0.08101        0.00000        0.00000 )
      Ey  (        0.00000       -0.00984        0.00000 )
      Ez  (        0.00000        0.00000       -0.00984 )
           atom      2   O  
      Ex  (        0.08101        0.00000        0.00000 )
      Ey  (        0.00000       -0.00984        0.00000 )
      Ez  (        0.00000        0.00000       -0.00984 )


     Representation #  1 mode #   1

     Self-consistent Calculation

      iter #   1 total cpu time :    61.3 secs   av.it.:   6.5
      thresh= 1.000E-02 alpha_mix =  0.700 |ddv_scf|^2 =  6.282E-07

      iter #   2 total cpu time :    62.7 secs   av.it.:  10.5
      thresh= 7.926E-05 alpha_mix =  0.700 |ddv_scf|^2 =  1.322E-06

      iter #   3 total cpu time :    64.3 secs   av.it.:   9.5
      thresh= 1.150E-04 alpha_mix =  0.700 |ddv_scf|^2 =  1.348E-07

      iter #   4 total cpu time :    66.0 secs   av.it.:   9.5
      thresh= 3.671E-05 alpha_mix =  0.700 |ddv_scf|^2 =  3.000E-09

      iter #   5 total cpu time :    67.3 secs   av.it.:   9.5
      thresh= 5.477E-06 alpha_mix =  0.700 |ddv_scf|^2 =  2.186E-10

      iter #   6 total cpu time :    68.7 secs   av.it.:   9.5
      thresh= 1.479E-06 alpha_mix =  0.700 |ddv_scf|^2 =  5.512E-12

      iter #   7 total cpu time :    70.2 secs   av.it.:   9.0
      thresh= 2.348E-07 alpha_mix =  0.700 |ddv_scf|^2 =  1.494E-12

      iter #   8 total cpu time :    71.8 secs   av.it.:   9.5
      thresh= 1.222E-07 alpha_mix =  0.700 |ddv_scf|^2 =  2.106E-14

      iter #   9 total cpu time :    73.0 secs   av.it.:   9.5
      thresh= 1.451E-08 alpha_mix =  0.700 |ddv_scf|^2 =  1.175E-15

      iter #  10 total cpu time :    74.3 secs   av.it.:  10.0
      thresh= 3.427E-09 alpha_mix =  0.700 |ddv_scf|^2 =  7.309E-16

     End of self-consistent calculation

     Convergence has been achieved 


     Representation #  2 mode #   2

     Self-consistent Calculation

      iter #   1 total cpu time :    75.8 secs   av.it.:   6.0
      thresh= 1.000E-02 alpha_mix =  0.700 |ddv_scf|^2 =  4.948E-07

      iter #   2 total cpu time :    77.2 secs   av.it.:  10.0
      thresh= 7.034E-05 alpha_mix =  0.700 |ddv_scf|^2 =  4.589E-07

      iter #   3 total cpu time :    78.5 secs   av.it.:   7.0
      thresh= 6.775E-05 alpha_mix =  0.700 |ddv_scf|^2 =  2.231E-07

      iter #   4 total cpu time :    79.6 secs   av.it.:   7.5
      thresh= 4.723E-05 alpha_mix =  0.700 |ddv_scf|^2 =  2.455E-09

      iter #   5 total cpu time :    80.8 secs   av.it.:   8.0
      thresh= 4.955E-06 alpha_mix =  0.700 |ddv_scf|^2 =  4.244E-10

      iter #   6 total cpu time :    82.1 secs   av.it.:   6.5
      thresh= 2.060E-06 alpha_mix =  0.700 |ddv_scf|^2 =  1.040E-11

      iter #   7 total cpu time :    84.1 secs   av.it.:   7.5
      thresh= 3.225E-07 alpha_mix =  0.700 |ddv_scf|^2 =  2.607E-13

      iter #   8 total cpu time :    86.0 secs   av.it.:   6.5
      thresh= 5.106E-08 alpha_mix =  0.700 |ddv_scf|^2 =  1.757E-14

      iter #   9 total cpu time :    87.7 secs   av.it.:   7.0
      thresh= 1.325E-08 alpha_mix =  0.700 |ddv_scf|^2 =  6.231E-16

     End of self-consistent calculation

     Convergence has been achieved 


     Representation #  3 mode #   3

     Self-consistent Calculation

      iter #   1 total cpu time :    89.2 secs   av.it.:   6.0
      thresh= 1.000E-02 alpha_mix =  0.700 |ddv_scf|^2 =  4.948E-07

      iter #   2 total cpu time :    90.6 secs   av.it.:  10.0
      thresh= 7.034E-05 alpha_mix =  0.700 |ddv_scf|^2 =  4.589E-07

      iter #   3 total cpu time :    91.8 secs   av.it.:   7.0
      thresh= 6.775E-05 alpha_mix =  0.700 |ddv_scf|^2 =  2.231E-07

      iter #   4 total cpu time :    93.0 secs   av.it.:   7.5
      thresh= 4.723E-05 alpha_mix =  0.700 |ddv_scf|^2 =  2.455E-09

      iter #   5 total cpu time :    94.3 secs   av.it.:   8.0
      thresh= 4.955E-06 alpha_mix =  0.700 |ddv_scf|^2 =  4.244E-10

      iter #   6 total cpu time :    95.3 secs   av.it.:   6.5
      thresh= 2.060E-06 alpha_mix =  0.700 |ddv_scf|^2 =  1.040E-11

      iter #   7 total cpu time :    97.3 secs   av.it.:   7.5
      thresh= 3.225E-07 alpha_mix =  0.700 |ddv_scf|^2 =  2.607E-13

      iter #   8 total cpu time :    98.7 secs   av.it.:   6.5
      thresh= 5.106E-08 alpha_mix =  0.700 |ddv_scf|^2 =  1.757E-14

      iter #   9 total cpu time :   100.1 secs   av.it.:   7.0
      thresh= 1.325E-08 alpha_mix =  0.700 |ddv_scf|^2 =  6.231E-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

          Dielectric constant in cartesian axis 

          (       1.206786032       0.000000000       0.000000000 )
          (       0.000000000       1.114029570       0.000000000 )
          (       0.000000000       0.000000000       1.114029570 )

     Polarizability (a.u.)^3                    Polarizability (A^3)
     15.39      0.00      0.00             2.2812        0.0000        0.0000
      0.00      8.74      0.00             0.0000        1.2954        0.0000
      0.00      0.00      8.74             0.0000        0.0000        1.2954

          Effective charges (d Force / dE) in cartesian axis

           atom      1   O  
      Ex  (        0.08101        0.00000        0.00000 )
      Ey  (        0.00000       -0.00984        0.00000 )
      Ez  (        0.00000        0.00000       -0.00984 )
           atom      2   O  
      Ex  (        0.08101        0.00000        0.00000 )
      Ey  (        0.00000       -0.00984        0.00000 )
      Ez  (        0.00000        0.00000       -0.00984 )

          Effective charges (d P / du) in cartesian axis 

           atom      1   O  
      Px  (        0.08072        0.00000       -0.00000 )
      Py  (       -0.00000       -0.00983       -0.00000 )
      Pz  (       -0.00000        0.00000       -0.00983 )
           atom      2   O  
      Px  (        0.08072        0.00000        0.00000 )
      Py  (       -0.00000       -0.00983        0.00000 )
      Pz  (        0.00000       -0.00000       -0.00983 )

     Diagonalizing the dynamical matrix

     q = (    0.000000000   0.000000000   0.000000000 ) 

 **************************************************************************
     freq (    1) =      -1.725955 [THz] =     -57.571675 [cm-1]
     freq (    2) =      -1.725955 [THz] =     -57.571674 [cm-1]
     freq (    3) =      -1.152812 [THz] =     -38.453665 [cm-1]
     freq (    4) =      -1.152812 [THz] =     -38.453663 [cm-1]
     freq (    5) =       1.465794 [THz] =      48.893637 [cm-1]
     freq (    6) =      46.759529 [THz] =    1559.730002 [cm-1]
 **************************************************************************

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

     freq (  1 -  1) =        -57.6  [cm-1]   -->   ?
     freq (  2 -  2) =        -57.6  [cm-1]   -->   ?
     freq (  3 -  3) =        -38.5  [cm-1]   -->   ?
     freq (  4 -  4) =        -38.5  [cm-1]   -->   ?
     freq (  5 -  5) =         48.9  [cm-1]   -->   ?
     freq (  6 -  6) =       1559.7  [cm-1]   --> A_1g X_1  M_1   R  

     PHONON       :  0m54.03s CPU     1m40.38s WALL

     INITIALIZATION: 
     phq_setup    :      1.54s CPU      2.51s WALL (       1 calls)
     phq_init     :      4.84s CPU      7.57s WALL (       1 calls)

     phq_init     :      4.84s CPU      7.57s WALL (       1 calls)
     init_vloc    :      0.05s CPU      0.05s WALL (       1 calls)
     init_us_1    :      0.22s CPU      0.40s WALL (       1 calls)
     newd         :      0.10s CPU      0.16s WALL (       1 calls)
     dvanqq       :      1.94s CPU      2.83s WALL (       1 calls)
     drho         :      1.02s CPU      1.85s WALL (       1 calls)
     cmpt_qdipol  :      0.00s CPU      0.00s WALL (       1 calls)

     DIELECTRIC CONSTANT AND EFFECTIVE CHARGES:
     solve_e      :     22.37s CPU     43.93s WALL (       1 calls)
     dielec       :      0.00s CPU      0.00s WALL (       1 calls)
     zstar_eu     :      2.41s CPU      3.97s WALL (       1 calls)

     DYNAMICAL MATRIX:
     dynmat0      :      0.14s CPU      0.30s WALL (       1 calls)
     phqscf       :     21.81s CPU     40.47s WALL (       1 calls)
     dynmatrix    :      0.01s CPU      0.01s WALL (       1 calls)

     phqscf       :     21.81s CPU     40.47s WALL (       1 calls)
     solve_linter :     21.56s CPU     39.96s WALL (       3 calls)
     drhodv       :      0.04s CPU      0.11s WALL (       3 calls)
     add_zstar_ue :      0.00s CPU      0.00s WALL (       3 calls)
     add_zstar_us :      0.18s CPU      0.36s WALL (       3 calls)

     dynmat0      :      0.14s CPU      0.30s WALL (       1 calls)
     dynmat_us    :      0.11s CPU      0.25s WALL (       1 calls)
     d2ionq       :      0.03s CPU      0.06s WALL (       1 calls)

     dynmat_us    :      0.11s CPU      0.25s WALL (       1 calls)
     addusdynmat  :      0.00s CPU      0.00s WALL (       1 calls)

     phqscf       :     21.81s CPU     40.47s WALL (       1 calls)
     solve_linter :     21.56s CPU     39.96s WALL (       3 calls)

     solve_linter :     21.56s CPU     39.96s WALL (       3 calls)
     dvqpsi_us    :      0.25s CPU      0.44s WALL (      18 calls)
     ortho        :      0.19s CPU      0.37s WALL (     128 calls)
     cgsolve      :     14.65s CPU     29.07s WALL (     128 calls)
     incdrhoscf   :      1.32s CPU      2.66s WALL (     128 calls)
     addusddens   :      4.36s CPU      7.13s WALL (      34 calls)
     vpsifft      :      0.43s CPU      1.02s WALL (      50 calls)
     dv_of_drho   :     11.84s CPU     22.10s WALL (      64 calls)
     mix_pot      :      1.21s CPU      3.78s WALL (      39 calls)
     newdq        :      6.86s CPU     11.80s WALL (      39 calls)
     adddvscf     :      0.05s CPU      0.06s WALL (     110 calls)
     drhodvus     :      0.01s CPU      0.05s WALL (       3 calls)

     dvqpsi_us    :      0.25s CPU      0.44s WALL (      18 calls)
     dvqpsi_us_on :      0.01s CPU      0.03s WALL (      18 calls)

     cgsolve      :     14.65s CPU     29.07s WALL (     128 calls)
     ch_psi       :     14.15s CPU     27.71s WALL (    1324 calls)

     ch_psi       :     14.15s CPU     27.71s WALL (    1324 calls)
     h_psi        :     11.97s CPU     23.61s WALL (    1324 calls)
     last         :      1.79s CPU      3.58s WALL (    1324 calls)

     h_psi        :     11.97s CPU     23.61s WALL (    1324 calls)
     add_vuspsi   :      0.39s CPU      0.51s WALL (    1324 calls)

     incdrhoscf   :      1.32s CPU      2.66s WALL (     128 calls)
     addusdbec    :      0.10s CPU      0.21s WALL (     140 calls)

     drhodvus     :      0.01s CPU      0.05s WALL (       3 calls)

      General routines
     calbec       :      1.96s CPU      4.80s WALL (    3404 calls)
     fft          :      9.20s CPU     22.37s WALL (    1899 calls)
     ffts         :      0.43s CPU      1.11s WALL (     306 calls)
     fftw         :     12.01s CPU     24.88s WALL (   16368 calls)
     davcio       :      0.18s CPU      1.25s WALL (    1076 calls)
     write_rec    :      0.07s CPU      0.38s WALL (      42 calls)


     PHONON       :  0m54.03s CPU     1m40.38s WALL


   This run was terminated on:  16:31: 4   7Dec2016            

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