
     Program PHONON v.6.0 (svn rev. 13188M) starts on  7Dec2016 at 16:31:57 

     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_nc_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


     negative rho (up, down):  2.112E-10 5.358E-06

     Calculation of q =    0.0000000   0.0000000   0.0000000

     Fixed quantization axis for GGA:     0.000000    0.000000    1.000000

     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)
     Noncollinear calculation without spin-orbit

     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) = (    0.00000    0.00000   -0.11697  )
        2     O   15.9994   tau(    2) = (    0.00000    0.00000    0.11697  )

     Computing dynamical matrix for 
                    q = (   0.0000000   0.0000000   0.0000000 )

     16 Sym.Ops. (no 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=     1
                       cart. coord. in units 2pi/alat
        k(    1) = (   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       :     9.60s CPU         9.90s WALL


     Electric Fields Calculation

      iter #   1 total cpu time :    16.0 secs   av.it.:   4.3
      thresh= 1.000E-02 alpha_mix =  0.700 |ddv_scf|^2 =  1.382E-07

      iter #   2 total cpu time :    20.2 secs   av.it.:   8.7
      thresh= 3.717E-05 alpha_mix =  0.700 |ddv_scf|^2 =  2.993E-08

      iter #   3 total cpu time :    24.9 secs   av.it.:   8.3
      thresh= 1.730E-05 alpha_mix =  0.700 |ddv_scf|^2 =  8.975E-08

      iter #   4 total cpu time :    28.8 secs   av.it.:   6.7
      thresh= 2.996E-05 alpha_mix =  0.700 |ddv_scf|^2 =  4.713E-10

      iter #   5 total cpu time :    33.3 secs   av.it.:   9.3
      thresh= 2.171E-06 alpha_mix =  0.700 |ddv_scf|^2 =  2.247E-11

      iter #   6 total cpu time :    37.9 secs   av.it.:   9.0
      thresh= 4.741E-07 alpha_mix =  0.700 |ddv_scf|^2 =  1.642E-12

      iter #   7 total cpu time :    42.3 secs   av.it.:   8.7
      thresh= 1.281E-07 alpha_mix =  0.700 |ddv_scf|^2 =  2.078E-13

      iter #   8 total cpu time :    46.6 secs   av.it.:   8.7
      thresh= 4.558E-08 alpha_mix =  0.700 |ddv_scf|^2 =  1.018E-14

      iter #   9 total cpu time :    51.0 secs   av.it.:   8.7
      thresh= 1.009E-08 alpha_mix =  0.700 |ddv_scf|^2 =  5.241E-15

      iter #  10 total cpu time :    55.0 secs   av.it.:   8.7
      thresh= 7.240E-09 alpha_mix =  0.700 |ddv_scf|^2 =  4.875E-16

     End of electric fields calculation

          Dielectric constant in cartesian axis 

          (       1.113981382       0.000000000       0.000000000 )
          (       0.000000000       1.113981382       0.000000000 )
          (       0.000000000       0.000000000       1.206917474 )

     Polarizability (a.u.)^3                    Polarizability (A^3)
      8.74      0.00      0.00             1.2949        0.0000        0.0000
      0.00      8.74      0.00             0.0000        1.2949        0.0000
      0.00      0.00     15.40             0.0000        0.0000        2.2826

          Effective charges (d Force / dE) in cartesian axis

           atom      1   O  
      Ex  (       -0.01153        0.00000        0.00000 )
      Ey  (        0.00000       -0.01153        0.00000 )
      Ez  (        0.00000        0.00000        0.07596 )
           atom      2   O  
      Ex  (       -0.01153        0.00000        0.00000 )
      Ey  (        0.00000       -0.01153        0.00000 )
      Ez  (        0.00000        0.00000        0.07596 )


     Representation #  1 mode #   1

     Self-consistent Calculation

      iter #   1 total cpu time :    59.4 secs   av.it.:   5.0
      thresh= 1.000E-02 alpha_mix =  0.700 |ddv_scf|^2 =  6.187E-08

      iter #   2 total cpu time :    61.0 secs   av.it.:  11.0
      thresh= 2.487E-05 alpha_mix =  0.700 |ddv_scf|^2 =  5.819E-08

      iter #   3 total cpu time :    62.5 secs   av.it.:   8.0
      thresh= 2.412E-05 alpha_mix =  0.700 |ddv_scf|^2 =  2.851E-08

      iter #   4 total cpu time :    64.1 secs   av.it.:   8.0
      thresh= 1.688E-05 alpha_mix =  0.700 |ddv_scf|^2 =  3.093E-10

      iter #   5 total cpu time :    65.6 secs   av.it.:   9.0
      thresh= 1.759E-06 alpha_mix =  0.700 |ddv_scf|^2 =  5.456E-11

      iter #   6 total cpu time :    67.1 secs   av.it.:   8.0
      thresh= 7.386E-07 alpha_mix =  0.700 |ddv_scf|^2 =  1.295E-12

      iter #   7 total cpu time :    68.6 secs   av.it.:   8.0
      thresh= 1.138E-07 alpha_mix =  0.700 |ddv_scf|^2 =  3.756E-14

      iter #   8 total cpu time :    70.1 secs   av.it.:   8.0
      thresh= 1.938E-08 alpha_mix =  0.700 |ddv_scf|^2 =  2.151E-15

      iter #   9 total cpu time :    71.5 secs   av.it.:   8.0
      thresh= 4.638E-09 alpha_mix =  0.700 |ddv_scf|^2 =  9.149E-17

     End of self-consistent calculation

     Convergence has been achieved 


     Representation #  2 mode #   2

     Self-consistent Calculation

      iter #   1 total cpu time :    72.8 secs   av.it.:   5.0
      thresh= 1.000E-02 alpha_mix =  0.700 |ddv_scf|^2 =  6.187E-08

      iter #   2 total cpu time :    74.4 secs   av.it.:  11.0
      thresh= 2.487E-05 alpha_mix =  0.700 |ddv_scf|^2 =  5.819E-08

      iter #   3 total cpu time :    75.8 secs   av.it.:   8.0
      thresh= 2.412E-05 alpha_mix =  0.700 |ddv_scf|^2 =  2.851E-08

      iter #   4 total cpu time :    77.3 secs   av.it.:   8.0
      thresh= 1.688E-05 alpha_mix =  0.700 |ddv_scf|^2 =  3.093E-10

      iter #   5 total cpu time :    78.8 secs   av.it.:   9.0
      thresh= 1.759E-06 alpha_mix =  0.700 |ddv_scf|^2 =  5.456E-11

      iter #   6 total cpu time :    80.3 secs   av.it.:   8.0
      thresh= 7.386E-07 alpha_mix =  0.700 |ddv_scf|^2 =  1.295E-12

      iter #   7 total cpu time :    81.8 secs   av.it.:   8.0
      thresh= 1.138E-07 alpha_mix =  0.700 |ddv_scf|^2 =  3.756E-14

      iter #   8 total cpu time :    83.2 secs   av.it.:   8.0
      thresh= 1.938E-08 alpha_mix =  0.700 |ddv_scf|^2 =  2.151E-15

      iter #   9 total cpu time :    84.6 secs   av.it.:   8.0
      thresh= 4.638E-09 alpha_mix =  0.700 |ddv_scf|^2 =  9.149E-17

     End of self-consistent calculation

     Convergence has been achieved 


     Representation #  3 mode #   3

     Self-consistent Calculation

      iter #   1 total cpu time :    86.0 secs   av.it.:   6.0
      thresh= 1.000E-02 alpha_mix =  0.700 |ddv_scf|^2 =  7.855E-08

      iter #   2 total cpu time :    87.6 secs   av.it.:  11.0
      thresh= 2.803E-05 alpha_mix =  0.700 |ddv_scf|^2 =  1.653E-07

      iter #   3 total cpu time :    89.2 secs   av.it.:  10.0
      thresh= 4.066E-05 alpha_mix =  0.700 |ddv_scf|^2 =  1.686E-08

      iter #   4 total cpu time :    90.8 secs   av.it.:  10.0
      thresh= 1.299E-05 alpha_mix =  0.700 |ddv_scf|^2 =  3.744E-10

      iter #   5 total cpu time :    92.4 secs   av.it.:  10.0
      thresh= 1.935E-06 alpha_mix =  0.700 |ddv_scf|^2 =  2.720E-11

      iter #   6 total cpu time :    94.0 secs   av.it.:  11.0
      thresh= 5.216E-07 alpha_mix =  0.700 |ddv_scf|^2 =  6.837E-13

      iter #   7 total cpu time :    95.6 secs   av.it.:  10.0
      thresh= 8.268E-08 alpha_mix =  0.700 |ddv_scf|^2 =  1.858E-13

      iter #   8 total cpu time :    97.1 secs   av.it.:  10.0
      thresh= 4.311E-08 alpha_mix =  0.700 |ddv_scf|^2 =  2.651E-15

      iter #   9 total cpu time :    98.6 secs   av.it.:  10.0
      thresh= 5.149E-09 alpha_mix =  0.700 |ddv_scf|^2 =  1.522E-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 

          (       1.113981382       0.000000000       0.000000000 )
          (       0.000000000       1.113981382       0.000000000 )
          (       0.000000000       0.000000000       1.206917474 )

     Polarizability (a.u.)^3                    Polarizability (A^3)
      8.74      0.00      0.00             1.2949        0.0000        0.0000
      0.00      8.74      0.00             0.0000        1.2949        0.0000
      0.00      0.00     15.40             0.0000        0.0000        2.2826

          Effective charges (d Force / dE) in cartesian axis

           atom      1   O  
      Ex  (       -0.01153        0.00000        0.00000 )
      Ey  (        0.00000       -0.01153        0.00000 )
      Ez  (        0.00000        0.00000        0.07596 )
           atom      2   O  
      Ex  (       -0.01153        0.00000        0.00000 )
      Ey  (        0.00000       -0.01153        0.00000 )
      Ez  (        0.00000        0.00000        0.07596 )

          Effective charges (d P / du) in cartesian axis 

           atom      1   O  
      Px  (       -0.01214        0.00000        0.00000 )
      Py  (       -0.00000       -0.01214       -0.00000 )
      Pz  (       -0.00000       -0.00000        0.07947 )
           atom      2   O  
      Px  (       -0.01214       -0.00000        0.00000 )
      Py  (        0.00000       -0.01214        0.00000 )
      Pz  (       -0.00000        0.00000        0.07947 )

     Diagonalizing the dynamical matrix

     q = (    0.000000000   0.000000000   0.000000000 ) 

 **************************************************************************
     freq (    1) =      -4.443006 [THz] =    -148.202715 [cm-1]
     freq (    2) =      -4.443006 [THz] =    -148.202715 [cm-1]
     freq (    3) =      -3.421031 [THz] =    -114.113313 [cm-1]
     freq (    4) =      -3.421031 [THz] =    -114.113313 [cm-1]
     freq (    5) =       1.471493 [THz] =      49.083715 [cm-1]
     freq (    6) =      46.754067 [THz] =    1559.547800 [cm-1]
 **************************************************************************

     Mode symmetry, D_4h(4/mmm) [C_4h (4/m) ] magnetic point group:

     freq (  1 -  1) =       -148.2  [cm-1]   -->   ?
     freq (  2 -  2) =       -148.2  [cm-1]   -->   ?
     freq (  3 -  3) =       -114.1  [cm-1]   -->   ?
     freq (  4 -  4) =       -114.1  [cm-1]   -->   ?
     freq (  5 -  5) =         49.1  [cm-1]   -->   ?
     freq (  6 -  6) =       1559.5  [cm-1]   --> A_1g X_1  M_1   R  

     PHONON       :  1m28.96s CPU     1m38.82s WALL

     INITIALIZATION: 
     phq_setup    :      1.73s CPU      1.75s WALL (       1 calls)
     phq_init     :      6.85s CPU      7.01s WALL (       1 calls)

     phq_init     :      6.85s CPU      7.01s WALL (       1 calls)
     init_vloc    :      0.05s CPU      0.05s WALL (       1 calls)
     init_us_1    :      0.16s CPU      0.23s WALL (       1 calls)
     newd         :      0.12s CPU      0.14s WALL (       1 calls)
     dvanqq       :      3.39s CPU      3.46s WALL (       1 calls)
     drho         :      1.76s CPU      1.84s WALL (       1 calls)
     cmpt_qdipol  :      0.00s CPU      0.00s WALL (       1 calls)

     DIELECTRIC CONSTANT AND EFFECTIVE CHARGES:
     solve_e      :     39.99s CPU     45.16s WALL (       1 calls)
     dielec       :      0.00s CPU      0.01s WALL (       1 calls)
     zstar_eu     :      2.84s CPU      3.14s WALL (       1 calls)

     DYNAMICAL MATRIX:
     dynmat0      :      0.13s CPU      0.14s WALL (       1 calls)
     phqscf       :     36.51s CPU     40.59s WALL (       1 calls)
     dynmatrix    :      0.01s CPU      0.01s WALL (       1 calls)

     phqscf       :     36.51s CPU     40.59s WALL (       1 calls)
     solve_linter :     36.20s CPU     40.25s WALL (       3 calls)
     drhodv       :      0.04s CPU      0.05s WALL (       3 calls)
     add_zstar_ue :      0.01s CPU      0.01s WALL (       3 calls)
     add_zstar_us :      0.25s CPU      0.26s WALL (       3 calls)

     dynmat0      :      0.13s CPU      0.14s WALL (       1 calls)
     dynmat_us    :      0.10s CPU      0.11s WALL (       1 calls)
     d2ionq       :      0.03s CPU      0.03s WALL (       1 calls)

     dynmat_us    :      0.10s CPU      0.11s WALL (       1 calls)
     addusdynmat  :      0.00s CPU      0.00s WALL (       1 calls)

     phqscf       :     36.51s CPU     40.59s WALL (       1 calls)
     solve_linter :     36.20s CPU     40.25s WALL (       3 calls)

     solve_linter :     36.20s CPU     40.25s WALL (       3 calls)
     dvqpsi_us    :      0.32s CPU      0.33s WALL (       9 calls)
     ortho        :      0.40s CPU      0.40s WALL (      60 calls)
     cgsolve      :     30.16s CPU     31.70s WALL (      60 calls)
     incdrhoscf   :      2.68s CPU      2.88s WALL (      60 calls)
     addusddens   :      6.52s CPU      6.78s WALL (      33 calls)
     vpsifft      :      0.83s CPU      0.87s WALL (      24 calls)
     dv_of_drho   :     18.80s CPU     21.56s WALL (      60 calls)
     mix_pot      :      2.21s CPU      5.18s WALL (      37 calls)
     newdq        :      8.61s CPU      9.09s WALL (      37 calls)
     adddvscf     :      0.08s CPU      0.09s WALL (      51 calls)
     drhodvus     :      0.04s CPU      0.09s WALL (       3 calls)

     dvqpsi_us    :      0.32s CPU      0.33s WALL (       9 calls)
     dvqpsi_us_on :      0.03s CPU      0.03s WALL (       9 calls)

     cgsolve      :     30.16s CPU     31.70s WALL (      60 calls)
     ch_psi       :     29.38s CPU     30.85s WALL (     722 calls)

     ch_psi       :     29.38s CPU     30.85s WALL (     722 calls)
     h_psi        :     24.29s CPU     25.62s WALL (     722 calls)
     last         :      3.95s CPU      4.09s WALL (     722 calls)

     h_psi        :     24.29s CPU     25.62s WALL (     722 calls)
     add_vuspsi   :      0.87s CPU      0.95s WALL (     722 calls)

     incdrhoscf   :      2.68s CPU      2.88s WALL (      60 calls)

     drhodvus     :      0.04s CPU      0.09s WALL (       3 calls)

      General routines
     calbec       :      2.87s CPU      2.97s WALL (    1814 calls)
     fft          :     12.32s CPU     13.58s WALL (    2655 calls)
     ffts         :      0.48s CPU      0.54s WALL (     529 calls)
     fftw         :     20.58s CPU     21.74s WALL (   32472 calls)
     davcio       :      0.16s CPU      2.56s WALL (     644 calls)
     write_rec    :      0.07s CPU      0.45s WALL (      40 calls)


     PHONON       :  1m28.96s CPU     1m38.83s WALL


   This run was terminated on:  16:33:36   7Dec2016            

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