
     Program PHONON v.6.0 (svn rev. 13188M) starts on  7Dec2016 at 16:53:24 

     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/CO2.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        1249    1249    311                66236    66236    8282
     Max        1250    1250    312                66237    66237    8283
     Sum        4997    4997   1245               264947   264947   33131


     Calculation of q =    0.0000000   0.0000000   0.0000000

     Normal modes for CO2                                                       

     bravais-lattice index     =            1
     lattice parameter (alat)  =      14.0000  a.u.
     unit-cell volume          =    2744.0000 (a.u.)^3
     number of atoms/cell      =            3
     number of atomic types    =            2
     kinetic-energy cut-off    =      80.0000  Ry
     charge density cut-off    =     320.0000  Ry
     convergence threshold     =      1.0E-14
     beta                      =       0.7000
     number of iterations used =            4
     Exchange-correlation      = SLA-PW-PBX-PBC ( 1  4  3  4 0 0)


     celldm(1)=   14.00000  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     C   12.0100   tau(    1) = (    0.40495    0.40495    0.47845  )
        2     O   15.9990   tau(    2) = (    0.51771    0.51771    0.47833  )
        3     O   15.9990   tau(    3) = (    0.29217    0.29217    0.47833  )

     Computing dynamical matrix for 
                    q = (   0.0000000   0.0000000   0.0000000 )

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


     G cutoff = 1588.7162  (  66237 G-vectors)     FFT grid: ( 80, 80, 80)
     number of k points=     1
                       cart. coord. in units 2pi/alat
        k(    1) = (   0.0000000   0.0000000   0.0000000), wk =   2.0000000

     PseudoPot. # 1 for  C read from file:
     ./C.pbe-hgh.UPF
     MD5 check sum: 0e67d267521f6aebc6a2c9accb749a71
     Pseudo is Norm-conserving, Zval =  4.0
     Generated in analytical, separable form
     Using radial grid of 1073 points,  1 beta functions with: 
                l(1) =   0

     PseudoPot. # 2 for  O read from file:
     ./O.pbe-hgh.UPF
     MD5 check sum: 631417d4da25374a53828d646ac41374
     Pseudo is Norm-conserving, Zval =  6.0
     Generated in analytical, separable form
     Using radial grid of 1095 points,  1 beta functions with: 
                l(1) =   0

     Mode symmetry, C_s (m)     point group:

     k=gamma and q=gamma tricks are used


     Electric field:
     Dielectric constant and polarizability
     Born effective charges as d Force / d E


     Atomic displacements:
     There are   9 irreducible representations

     Representation     1      1 modes - Calculated using asr

     Representation     2      1 modes - Calculated using asr

     Representation     3      1 modes - Calculated using asr

     Representation     4      1 modes -A  To be done

     Representation     5      1 modes -A  To be done

     Representation     6      1 modes -A  To be done

     Representation     7      1 modes -A  To be done

     Representation     8      1 modes -A  To be done

     Representation     9      1 modes -A  To be done



     Alpha used in Ewald sum =   2.8000
     PHONON       :     4.38s CPU         4.76s WALL


     Electric Fields Calculation

      iter #   1 total cpu time :    15.6 secs   av.it.:   6.7
      thresh= 1.000E-02 alpha_mix =  0.700 |ddv_scf|^2 =  2.162E-08

      iter #   2 total cpu time :    20.6 secs   av.it.:  14.0
      thresh= 1.470E-05 alpha_mix =  0.700 |ddv_scf|^2 =  7.219E-08

      iter #   3 total cpu time :    25.0 secs   av.it.:  12.3
      thresh= 2.687E-05 alpha_mix =  0.700 |ddv_scf|^2 =  8.185E-10

      iter #   4 total cpu time :    29.9 secs   av.it.:  13.3
      thresh= 2.861E-06 alpha_mix =  0.700 |ddv_scf|^2 =  7.299E-12

      iter #   5 total cpu time :    35.0 secs   av.it.:  14.7
      thresh= 2.702E-07 alpha_mix =  0.700 |ddv_scf|^2 =  3.128E-12

      iter #   6 total cpu time :    40.0 secs   av.it.:  13.7
      thresh= 1.769E-07 alpha_mix =  0.700 |ddv_scf|^2 =  1.287E-14

      iter #   7 total cpu time :    45.0 secs   av.it.:  14.7
      thresh= 1.135E-08 alpha_mix =  0.700 |ddv_scf|^2 =  8.978E-15

     End of electric fields calculation

          Dielectric constant in cartesian axis 

          (       1.099152398       0.034160278       0.000001103 )
          (       0.034160278       1.099152398       0.000001103 )
          (      -0.000008361      -0.000008361       1.065718266 )

     Polarizability (a.u.)^3                    Polarizability (A^3)
     20.96      7.46     -0.00             3.1057        1.1053       -0.0003
      7.46     20.96     -0.00             1.1053        3.1057       -0.0003
      0.00      0.00     14.04             0.0000        0.0000        2.0809

          Effective charges (d Force / dE) in cartesian axis

           atom      1   C  
      Ex  (        1.32759        0.92095        0.00002 )
      Ey  (        0.92095        1.32759        0.00002 )
      Ez  (        0.00057        0.00057        0.40520 )
           atom      2   O  
      Ex  (       -0.64197       -0.45724        0.00116 )
      Ey  (       -0.45724       -0.64197        0.00116 )
      Ez  (       -0.00459       -0.00459       -0.19303 )
           atom      3   O  
      Ex  (       -0.64415       -0.45837       -0.00137 )
      Ey  (       -0.45837       -0.64415       -0.00137 )
      Ez  (        0.00500        0.00500       -0.19341 )


     Representation #  4 mode #   4

     Self-consistent Calculation

      iter #   1 total cpu time :    47.0 secs   av.it.:   9.0
      thresh= 1.000E-02 alpha_mix =  0.700 |ddv_scf|^2 =  2.035E-07

      iter #   2 total cpu time :    48.8 secs   av.it.:  15.0
      thresh= 4.511E-05 alpha_mix =  0.700 |ddv_scf|^2 =  1.414E-07

      iter #   3 total cpu time :    50.5 secs   av.it.:  14.0
      thresh= 3.760E-05 alpha_mix =  0.700 |ddv_scf|^2 =  4.540E-08

      iter #   4 total cpu time :    52.1 secs   av.it.:  14.0
      thresh= 2.131E-05 alpha_mix =  0.700 |ddv_scf|^2 =  2.142E-09

      iter #   5 total cpu time :    53.9 secs   av.it.:  15.0
      thresh= 4.628E-06 alpha_mix =  0.700 |ddv_scf|^2 =  1.305E-10

      iter #   6 total cpu time :    55.7 secs   av.it.:  14.0
      thresh= 1.143E-06 alpha_mix =  0.700 |ddv_scf|^2 =  3.303E-12

      iter #   7 total cpu time :    57.4 secs   av.it.:  15.0
      thresh= 1.817E-07 alpha_mix =  0.700 |ddv_scf|^2 =  7.611E-14

      iter #   8 total cpu time :    59.2 secs   av.it.:  15.0
      thresh= 2.759E-08 alpha_mix =  0.700 |ddv_scf|^2 =  1.205E-15

     End of self-consistent calculation

     Convergence has been achieved 


     Representation #  5 mode #   5

     Self-consistent Calculation

      iter #   1 total cpu time :    60.5 secs   av.it.:   9.0
      thresh= 1.000E-02 alpha_mix =  0.700 |ddv_scf|^2 =  2.035E-07

      iter #   2 total cpu time :    62.3 secs   av.it.:  15.0
      thresh= 4.511E-05 alpha_mix =  0.700 |ddv_scf|^2 =  1.414E-07

      iter #   3 total cpu time :    64.1 secs   av.it.:  14.0
      thresh= 3.760E-05 alpha_mix =  0.700 |ddv_scf|^2 =  4.540E-08

      iter #   4 total cpu time :    65.8 secs   av.it.:  14.0
      thresh= 2.131E-05 alpha_mix =  0.700 |ddv_scf|^2 =  2.142E-09

      iter #   5 total cpu time :    67.5 secs   av.it.:  15.0
      thresh= 4.628E-06 alpha_mix =  0.700 |ddv_scf|^2 =  1.305E-10

      iter #   6 total cpu time :    69.3 secs   av.it.:  14.0
      thresh= 1.143E-06 alpha_mix =  0.700 |ddv_scf|^2 =  3.303E-12

      iter #   7 total cpu time :    71.0 secs   av.it.:  15.0
      thresh= 1.817E-07 alpha_mix =  0.700 |ddv_scf|^2 =  7.611E-14

      iter #   8 total cpu time :    72.8 secs   av.it.:  15.0
      thresh= 2.759E-08 alpha_mix =  0.700 |ddv_scf|^2 =  1.205E-15

     End of self-consistent calculation

     Convergence has been achieved 


     Representation #  6 mode #   6

     Self-consistent Calculation

      iter #   1 total cpu time :    74.0 secs   av.it.:   8.0
      thresh= 1.000E-02 alpha_mix =  0.700 |ddv_scf|^2 =  1.389E-07

      iter #   2 total cpu time :    75.7 secs   av.it.:  14.0
      thresh= 3.727E-05 alpha_mix =  0.700 |ddv_scf|^2 =  6.810E-09

      iter #   3 total cpu time :    77.4 secs   av.it.:  14.0
      thresh= 8.252E-06 alpha_mix =  0.700 |ddv_scf|^2 =  9.117E-11

      iter #   4 total cpu time :    79.1 secs   av.it.:  14.0
      thresh= 9.548E-07 alpha_mix =  0.700 |ddv_scf|^2 =  1.047E-11

      iter #   5 total cpu time :    80.9 secs   av.it.:  15.0
      thresh= 3.236E-07 alpha_mix =  0.700 |ddv_scf|^2 =  2.334E-11

      iter #   6 total cpu time :    82.5 secs   av.it.:  13.0
      thresh= 4.831E-07 alpha_mix =  0.700 |ddv_scf|^2 =  1.094E-13

      iter #   7 total cpu time :    84.3 secs   av.it.:  15.0
      thresh= 3.307E-08 alpha_mix =  0.700 |ddv_scf|^2 =  6.261E-14

      iter #   8 total cpu time :    86.0 secs   av.it.:  14.0
      thresh= 2.502E-08 alpha_mix =  0.700 |ddv_scf|^2 =  1.087E-16

     End of self-consistent calculation

     Convergence has been achieved 


     Representation #  7 mode #   7

     Self-consistent Calculation

      iter #   1 total cpu time :    87.4 secs   av.it.:   9.0
      thresh= 1.000E-02 alpha_mix =  0.700 |ddv_scf|^2 =  2.035E-07

      iter #   2 total cpu time :    89.2 secs   av.it.:  15.0
      thresh= 4.511E-05 alpha_mix =  0.700 |ddv_scf|^2 =  1.417E-07

      iter #   3 total cpu time :    90.9 secs   av.it.:  15.0
      thresh= 3.764E-05 alpha_mix =  0.700 |ddv_scf|^2 =  4.550E-08

      iter #   4 total cpu time :    92.6 secs   av.it.:  13.0
      thresh= 2.133E-05 alpha_mix =  0.700 |ddv_scf|^2 =  2.128E-09

      iter #   5 total cpu time :    94.3 secs   av.it.:  14.0
      thresh= 4.612E-06 alpha_mix =  0.700 |ddv_scf|^2 =  1.295E-10

      iter #   6 total cpu time :    96.1 secs   av.it.:  14.0
      thresh= 1.138E-06 alpha_mix =  0.700 |ddv_scf|^2 =  3.221E-12

      iter #   7 total cpu time :    97.9 secs   av.it.:  15.0
      thresh= 1.795E-07 alpha_mix =  0.700 |ddv_scf|^2 =  7.540E-14

      iter #   8 total cpu time :    99.6 secs   av.it.:  15.0
      thresh= 2.746E-08 alpha_mix =  0.700 |ddv_scf|^2 =  1.206E-15

     End of self-consistent calculation

     Convergence has been achieved 


     Representation #  8 mode #   8

     Self-consistent Calculation

      iter #   1 total cpu time :   101.0 secs   av.it.:   9.0
      thresh= 1.000E-02 alpha_mix =  0.700 |ddv_scf|^2 =  2.035E-07

      iter #   2 total cpu time :   102.9 secs   av.it.:  15.0
      thresh= 4.511E-05 alpha_mix =  0.700 |ddv_scf|^2 =  1.417E-07

      iter #   3 total cpu time :   104.7 secs   av.it.:  15.0
      thresh= 3.764E-05 alpha_mix =  0.700 |ddv_scf|^2 =  4.550E-08

      iter #   4 total cpu time :   106.4 secs   av.it.:  13.0
      thresh= 2.133E-05 alpha_mix =  0.700 |ddv_scf|^2 =  2.128E-09

      iter #   5 total cpu time :   108.2 secs   av.it.:  14.0
      thresh= 4.612E-06 alpha_mix =  0.700 |ddv_scf|^2 =  1.295E-10

      iter #   6 total cpu time :   110.0 secs   av.it.:  14.0
      thresh= 1.138E-06 alpha_mix =  0.700 |ddv_scf|^2 =  3.221E-12

      iter #   7 total cpu time :   111.8 secs   av.it.:  15.0
      thresh= 1.795E-07 alpha_mix =  0.700 |ddv_scf|^2 =  7.540E-14

      iter #   8 total cpu time :   113.8 secs   av.it.:  15.0
      thresh= 2.746E-08 alpha_mix =  0.700 |ddv_scf|^2 =  1.206E-15

     End of self-consistent calculation

     Convergence has been achieved 


     Representation #  9 mode #   9

     Self-consistent Calculation

      iter #   1 total cpu time :   115.4 secs   av.it.:   8.0
      thresh= 1.000E-02 alpha_mix =  0.700 |ddv_scf|^2 =  1.389E-07

      iter #   2 total cpu time :   117.1 secs   av.it.:  14.0
      thresh= 3.726E-05 alpha_mix =  0.700 |ddv_scf|^2 =  6.812E-09

      iter #   3 total cpu time :   118.9 secs   av.it.:  14.0
      thresh= 8.253E-06 alpha_mix =  0.700 |ddv_scf|^2 =  9.062E-11

      iter #   4 total cpu time :   120.7 secs   av.it.:  14.0
      thresh= 9.519E-07 alpha_mix =  0.700 |ddv_scf|^2 =  1.082E-11

      iter #   5 total cpu time :   122.5 secs   av.it.:  15.0
      thresh= 3.290E-07 alpha_mix =  0.700 |ddv_scf|^2 =  2.415E-11

      iter #   6 total cpu time :   124.2 secs   av.it.:  13.0
      thresh= 4.914E-07 alpha_mix =  0.700 |ddv_scf|^2 =  1.017E-13

      iter #   7 total cpu time :   126.0 secs   av.it.:  15.0
      thresh= 3.189E-08 alpha_mix =  0.700 |ddv_scf|^2 =  6.112E-14

      iter #   8 total cpu time :   127.7 secs   av.it.:  14.0
      thresh= 2.472E-08 alpha_mix =  0.700 |ddv_scf|^2 =  1.101E-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 

          (       1.099152398       0.034160278       0.000001103 )
          (       0.034160278       1.099152398       0.000001103 )
          (      -0.000008361      -0.000008361       1.065718266 )

     Polarizability (a.u.)^3                    Polarizability (A^3)
     20.96      7.46     -0.00             3.1057        1.1053       -0.0003
      7.46     20.96     -0.00             1.1053        3.1057       -0.0003
      0.00      0.00     14.04             0.0000        0.0000        2.0809

          Effective charges (d Force / dE) in cartesian axis

           atom      1   C  
      Ex  (        1.32759        0.92095        0.00002 )
      Ey  (        0.92095        1.32759        0.00002 )
      Ez  (        0.00057        0.00057        0.40520 )
           atom      2   O  
      Ex  (       -0.64197       -0.45724        0.00116 )
      Ey  (       -0.45724       -0.64197        0.00116 )
      Ez  (       -0.00459       -0.00459       -0.19303 )
           atom      3   O  
      Ex  (       -0.64415       -0.45837       -0.00137 )
      Ey  (       -0.45837       -0.64415       -0.00137 )
      Ez  (        0.00500        0.00500       -0.19341 )

     Diagonalizing the dynamical matrix

     q = (    0.000000000   0.000000000   0.000000000 ) 

 **************************************************************************
     freq (    1) =      -4.880212 [THz] =    -162.786364 [cm-1]
     freq (    2) =      -2.803172 [THz] =     -93.503763 [cm-1]
     freq (    3) =      -1.649122 [THz] =     -55.008790 [cm-1]
     freq (    4) =      -0.693897 [THz] =     -23.145918 [cm-1]
     freq (    5) =       0.082268 [THz] =       2.744171 [cm-1]
     freq (    6) =      18.463095 [THz] =     615.862563 [cm-1]
     freq (    7) =      18.702434 [THz] =     623.846051 [cm-1]
     freq (    8) =      39.318098 [THz] =    1311.510566 [cm-1]
     freq (    9) =      70.458742 [THz] =    2350.250661 [cm-1]
 **************************************************************************

     Mode symmetry, C_s (m)     point group:

     freq (  1 -  1) =       -162.8  [cm-1]   -->   ?
     freq (  2 -  2) =        -93.5  [cm-1]   -->   ?
     freq (  3 -  3) =        -55.0  [cm-1]   -->   ?
     freq (  4 -  4) =        -23.1  [cm-1]   -->   ?
     freq (  5 -  5) =          2.7  [cm-1]   -->   ?
     freq (  6 -  6) =        615.9  [cm-1]   --> A''             I+R
     freq (  7 -  7) =        623.8  [cm-1]   --> A'              I+R
     freq (  8 -  8) =       1311.5  [cm-1]   --> A'              I+R
     freq (  9 -  9) =       2350.3  [cm-1]   --> A'              I+R

     PHONON       :  1m54.00s CPU     2m 7.81s WALL

     INITIALIZATION: 
     phq_setup    :      0.17s CPU      0.28s WALL (       1 calls)
     phq_init     :      3.61s CPU      3.82s WALL (       1 calls)

     phq_init     :      3.61s CPU      3.82s WALL (       1 calls)
     init_vloc    :      0.09s CPU      0.09s WALL (       1 calls)
     init_us_1    :      0.01s CPU      0.01s WALL (       1 calls)

     DIELECTRIC CONSTANT AND EFFECTIVE CHARGES:
     solve_e      :     35.64s CPU     40.27s WALL (       1 calls)
     dielec       :      0.00s CPU      0.01s WALL (       1 calls)
     zstar_eu     :      0.73s CPU      0.82s WALL (       1 calls)

     DYNAMICAL MATRIX:
     dynmat0      :      0.34s CPU      0.36s WALL (       1 calls)
     phqscf       :     73.25s CPU     81.95s WALL (       1 calls)
     dynmatrix    :      0.00s CPU      0.00s WALL (       1 calls)

     phqscf       :     73.25s CPU     81.95s WALL (       1 calls)
     solve_linter :     72.61s CPU     81.23s WALL (       6 calls)
     drhodv       :      0.63s CPU      0.69s WALL (       6 calls)

     dynmat0      :      0.34s CPU      0.36s WALL (       1 calls)
     dynmat_us    :      0.22s CPU      0.23s WALL (       1 calls)
     d2ionq       :      0.12s CPU      0.13s WALL (       1 calls)

     dynmat_us    :      0.22s CPU      0.23s WALL (       1 calls)

     phqscf       :     73.25s CPU     81.95s WALL (       1 calls)
     solve_linter :     72.61s CPU     81.23s WALL (       6 calls)

     solve_linter :     72.61s CPU     81.23s WALL (       6 calls)
     dvqpsi_us    :      1.21s CPU      1.35s WALL (      15 calls)
     ortho        :      0.36s CPU      0.38s WALL (      72 calls)
     cgsolve      :     87.83s CPU     97.69s WALL (      72 calls)
     incdrhoscf   :      5.78s CPU      6.58s WALL (      69 calls)
     vpsifft      :      3.00s CPU      3.36s WALL (      42 calls)
     dv_of_drho   :      8.23s CPU      9.28s WALL (      69 calls)
     mix_pot      :      0.84s CPU      1.58s WALL (      55 calls)

     dvqpsi_us    :      1.21s CPU      1.35s WALL (      15 calls)
     dvqpsi_us_on :      0.01s CPU      0.02s WALL (      15 calls)

     cgsolve      :     87.83s CPU     97.69s WALL (      72 calls)
     ch_psi       :     84.00s CPU     93.29s WALL (    1275 calls)

     ch_psi       :     84.00s CPU     93.29s WALL (    1275 calls)
     h_psi        :     75.56s CPU     83.87s WALL (    1275 calls)
     last         :      7.68s CPU      8.54s WALL (    1275 calls)

     h_psi        :     75.56s CPU     83.87s WALL (    1275 calls)
     add_vuspsi   :      0.75s CPU      0.80s WALL (    1275 calls)

     incdrhoscf   :      5.78s CPU      6.58s WALL (      69 calls)


      General routines
     calbec       :      2.03s CPU      2.79s WALL (    2587 calls)
     fft          :      5.87s CPU      6.79s WALL (     773 calls)
     ffts         :      0.54s CPU      0.59s WALL (      69 calls)
     fftw         :     73.21s CPU     81.84s WALL (   18896 calls)
     davcio       :      0.26s CPU      0.72s WALL (     660 calls)
     write_rec    :      0.10s CPU      0.28s WALL (      61 calls)


     PHONON       :  1m54.00s CPU     2m 7.82s WALL


   This run was terminated on:  16:55:31   7Dec2016            

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