
     Program PHONON v.6.0 (svn rev. 13188M) starts on  7Dec2016 at 10:59:59 

     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/ch4.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

               file H.pz-vbc.UPF: wavefunction(s)  1S renormalized
               file C.pz-rrkjus.UPF: wavefunction(s)  2S renormalized

     Parallelization info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Min         446     446    109                14262    14262    1779
     Max         448     448    110                14264    14264    1784
     Sum        1789    1789    437                57051    57051    7123


     negative rho (up, down):  7.905E-03 0.000E+00

     Calculation of q =    0.0000000   0.0000000   0.0000000

     vibrations of ch4                                                          

     bravais-lattice index     =            1
     lattice parameter (alat)  =      15.0000  a.u.
     unit-cell volume          =    3375.0000 (a.u.)^3
     number of atoms/cell      =            5
     number of atomic types    =            2
     kinetic-energy cut-off    =      25.0000  Ry
     charge density cut-off    =     100.0000  Ry
     convergence threshold     =      4.0E-17
     beta                      =       0.7000
     number of iterations used =            4
     Exchange-correlation      =  SLA  PZ   NOGX NOGC ( 1  1  0  0 0 0)


     celldm(1)=   15.00000  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     H    1.0000   tau(    1) = (    0.08073    0.08073    0.08073  )
        2     H    1.0000   tau(    2) = (   -0.08073   -0.08073    0.08073  )
        3     H    1.0000   tau(    3) = (    0.08073   -0.08073   -0.08073  )
        4     H    1.0000   tau(    4) = (   -0.08073    0.08073   -0.08073  )
        5     C   12.0000   tau(    5) = (    0.00000    0.00000    0.00000  )

     Computing dynamical matrix for 
                    q = (   0.0000000   0.0000000   0.0000000 )

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


     G cutoff =  569.9317  (  14263 G-vectors)     FFT grid: ( 48, 48, 48)
     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 H  read from file:
     ./H.pz-vbc.UPF
     MD5 check sum: 90becb985b714f09656c73597998d266
     Pseudo is Norm-conserving, Zval =  1.0
     Generated by new atomic code, or converted to UPF format
     Using radial grid of  131 points,  0 beta functions with: 

     PseudoPot. # 2 for C  read from file:
     ./C.pz-rrkjus.UPF
     MD5 check sum: a648be5dbf3fafdfb4e35f5396849845
     Pseudo is Ultrasoft, Zval =  4.0
     Generated by new atomic code, or converted to UPF format
     Using radial grid of 1425 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, T_d (-43m)  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  15 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

     Representation     7      1 modes - Calculated using symmetry

     Representation     8      1 modes - Calculated using symmetry

     Representation     9      1 modes - Calculated using symmetry

     Representation    10      1 modes - Calculated using symmetry

     Representation    11      1 modes - Calculated using symmetry

     Representation    12      1 modes - Calculated using symmetry

     Representation    13      1 modes - Calculated using asr

     Representation    14      1 modes - Calculated using asr

     Representation    15      1 modes - Calculated using asr



     Alpha used in Ewald sum =   1.0000
     PHONON       :     1.66s CPU         1.80s WALL


     Electric Fields Calculation

      iter #   1 total cpu time :     2.4 secs   av.it.:   6.0
      thresh= 1.000E-02 alpha_mix =  0.700 |ddv_scf|^2 =  5.130E-08

      iter #   2 total cpu time :     2.8 secs   av.it.:  11.3
      thresh= 2.265E-05 alpha_mix =  0.700 |ddv_scf|^2 =  4.040E-09

      iter #   3 total cpu time :     3.1 secs   av.it.:  11.0
      thresh= 6.356E-06 alpha_mix =  0.700 |ddv_scf|^2 =  2.777E-10

      iter #   4 total cpu time :     3.4 secs   av.it.:  11.0
      thresh= 1.666E-06 alpha_mix =  0.700 |ddv_scf|^2 =  1.181E-12

      iter #   5 total cpu time :     3.8 secs   av.it.:  11.0
      thresh= 1.087E-07 alpha_mix =  0.700 |ddv_scf|^2 =  2.612E-13

      iter #   6 total cpu time :     4.1 secs   av.it.:  10.3
      thresh= 5.111E-08 alpha_mix =  0.700 |ddv_scf|^2 =  1.894E-15

      iter #   7 total cpu time :     4.5 secs   av.it.:  11.0
      thresh= 4.352E-09 alpha_mix =  0.700 |ddv_scf|^2 =  6.618E-17

      iter #   8 total cpu time :     4.8 secs   av.it.:  10.3
      thresh= 8.135E-10 alpha_mix =  0.700 |ddv_scf|^2 =  2.945E-19

     End of electric fields calculation

          Dielectric constant in cartesian axis 

          (       1.071770080       0.000000000       0.000000000 )
          (       0.000000000       1.071770080       0.000000000 )
          (       0.000000000       0.000000000       1.071770080 )

     Polarizability (a.u.)^3                    Polarizability (A^3)
     18.83      0.00      0.00             2.7896        0.0000        0.0000
      0.00     18.83      0.00             0.0000        2.7896        0.0000
      0.00      0.00     18.83             0.0000        0.0000        2.7896

          Effective charges (d Force / dE) in cartesian axis

           atom      1   H  
      Ex  (        0.03178       -0.05947       -0.05947 )
      Ey  (       -0.05947        0.03178       -0.05947 )
      Ez  (       -0.05947       -0.05947        0.03178 )
           atom      2   H  
      Ex  (        0.03178       -0.05947        0.05947 )
      Ey  (       -0.05947        0.03178        0.05947 )
      Ez  (        0.05947        0.05947        0.03178 )
           atom      3   H  
      Ex  (        0.03178        0.05947        0.05947 )
      Ey  (        0.05947        0.03178       -0.05947 )
      Ez  (        0.05947       -0.05947        0.03178 )
           atom      4   H  
      Ex  (        0.03178        0.05947       -0.05947 )
      Ey  (        0.05947        0.03178        0.05947 )
      Ez  (       -0.05947        0.05947        0.03178 )
           atom      5   C  
      Ex  (       -0.02678        0.00000        0.00000 )
      Ey  (        0.00000       -0.02678        0.00000 )
      Ez  (        0.00000        0.00000       -0.02678 )


     Representation #  1 mode #   1

     Self-consistent Calculation

      iter #   1 total cpu time :     5.5 secs   av.it.:   5.0
      thresh= 1.000E-02 alpha_mix =  0.700 |ddv_scf|^2 =  1.405E-08

      iter #   2 total cpu time :     5.6 secs   av.it.:  11.0
      thresh= 1.185E-05 alpha_mix =  0.700 |ddv_scf|^2 =  6.561E-09

      iter #   3 total cpu time :     5.8 secs   av.it.:   9.0
      thresh= 8.100E-06 alpha_mix =  0.700 |ddv_scf|^2 =  7.597E-11

      iter #   4 total cpu time :     5.9 secs   av.it.:  11.0
      thresh= 8.716E-07 alpha_mix =  0.700 |ddv_scf|^2 =  1.008E-11

      iter #   5 total cpu time :     6.0 secs   av.it.:  10.0
      thresh= 3.176E-07 alpha_mix =  0.700 |ddv_scf|^2 =  6.307E-13

      iter #   6 total cpu time :     6.1 secs   av.it.:  10.0
      thresh= 7.941E-08 alpha_mix =  0.700 |ddv_scf|^2 =  1.034E-14

      iter #   7 total cpu time :     6.3 secs   av.it.:  10.0
      thresh= 1.017E-08 alpha_mix =  0.700 |ddv_scf|^2 =  8.580E-17

      iter #   8 total cpu time :     6.4 secs   av.it.:  10.0
      thresh= 9.263E-10 alpha_mix =  0.700 |ddv_scf|^2 =  5.834E-18

     End of self-consistent calculation

     Convergence has been achieved 


     Representation #  2 mode #   2

     Self-consistent Calculation

      iter #   1 total cpu time :     6.5 secs   av.it.:   5.0
      thresh= 1.000E-02 alpha_mix =  0.700 |ddv_scf|^2 =  1.401E-08

      iter #   2 total cpu time :     6.6 secs   av.it.:  11.0
      thresh= 1.184E-05 alpha_mix =  0.700 |ddv_scf|^2 =  6.512E-09

      iter #   3 total cpu time :     6.7 secs   av.it.:   9.0
      thresh= 8.069E-06 alpha_mix =  0.700 |ddv_scf|^2 =  7.394E-11

      iter #   4 total cpu time :     6.9 secs   av.it.:  11.0
      thresh= 8.599E-07 alpha_mix =  0.700 |ddv_scf|^2 =  9.872E-12

      iter #   5 total cpu time :     7.0 secs   av.it.:  10.0
      thresh= 3.142E-07 alpha_mix =  0.700 |ddv_scf|^2 =  6.608E-13

      iter #   6 total cpu time :     7.1 secs   av.it.:   9.0
      thresh= 8.129E-08 alpha_mix =  0.700 |ddv_scf|^2 =  9.409E-15

      iter #   7 total cpu time :     7.2 secs   av.it.:   9.0
      thresh= 9.700E-09 alpha_mix =  0.700 |ddv_scf|^2 =  7.544E-17

      iter #   8 total cpu time :     7.3 secs   av.it.:  10.0
      thresh= 8.686E-10 alpha_mix =  0.700 |ddv_scf|^2 =  4.937E-18

     End of self-consistent calculation

     Convergence has been achieved 


     Representation #  3 mode #   3

     Self-consistent Calculation

      iter #   1 total cpu time :     7.5 secs   av.it.:   5.0
      thresh= 1.000E-02 alpha_mix =  0.700 |ddv_scf|^2 =  1.398E-08

      iter #   2 total cpu time :     7.6 secs   av.it.:  11.0
      thresh= 1.182E-05 alpha_mix =  0.700 |ddv_scf|^2 =  6.483E-09

      iter #   3 total cpu time :     7.7 secs   av.it.:   9.0
      thresh= 8.052E-06 alpha_mix =  0.700 |ddv_scf|^2 =  7.305E-11

      iter #   4 total cpu time :     7.8 secs   av.it.:  11.0
      thresh= 8.547E-07 alpha_mix =  0.700 |ddv_scf|^2 =  9.530E-12

      iter #   5 total cpu time :     8.0 secs   av.it.:  10.0
      thresh= 3.087E-07 alpha_mix =  0.700 |ddv_scf|^2 =  6.508E-13

      iter #   6 total cpu time :     8.1 secs   av.it.:  10.0
      thresh= 8.067E-08 alpha_mix =  0.700 |ddv_scf|^2 =  8.732E-15

      iter #   7 total cpu time :     8.2 secs   av.it.:  10.0
      thresh= 9.345E-09 alpha_mix =  0.700 |ddv_scf|^2 =  6.930E-17

      iter #   8 total cpu time :     8.3 secs   av.it.:  10.0
      thresh= 8.325E-10 alpha_mix =  0.700 |ddv_scf|^2 =  3.968E-18

     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 

          (       1.071770080       0.000000000       0.000000000 )
          (       0.000000000       1.071770080       0.000000000 )
          (       0.000000000       0.000000000       1.071770080 )

     Polarizability (a.u.)^3                    Polarizability (A^3)
     18.83      0.00      0.00             2.7896        0.0000        0.0000
      0.00     18.83      0.00             0.0000        2.7896        0.0000
      0.00      0.00     18.83             0.0000        0.0000        2.7896

          Effective charges (d Force / dE) in cartesian axis

           atom      1   H  
      Ex  (        0.03178       -0.05947       -0.05947 )
      Ey  (       -0.05947        0.03178       -0.05947 )
      Ez  (       -0.05947       -0.05947        0.03178 )
           atom      2   H  
      Ex  (        0.03178       -0.05947        0.05947 )
      Ey  (       -0.05947        0.03178        0.05947 )
      Ez  (        0.05947        0.05947        0.03178 )
           atom      3   H  
      Ex  (        0.03178        0.05947        0.05947 )
      Ey  (        0.05947        0.03178       -0.05947 )
      Ez  (        0.05947       -0.05947        0.03178 )
           atom      4   H  
      Ex  (        0.03178        0.05947       -0.05947 )
      Ey  (        0.05947        0.03178        0.05947 )
      Ez  (       -0.05947        0.05947        0.03178 )
           atom      5   C  
      Ex  (       -0.02678        0.00000        0.00000 )
      Ey  (        0.00000       -0.02678        0.00000 )
      Ez  (        0.00000        0.00000       -0.02678 )

          Effective charges (d P / du) in cartesian axis 

           atom      1   H  
      Px  (        0.03179       -0.05947       -0.05947 )
      Py  (       -0.05947        0.03179       -0.05947 )
      Pz  (       -0.05947       -0.05947        0.03179 )
           atom      2   H  
      Px  (        0.03179       -0.05947        0.05947 )
      Py  (       -0.05947        0.03179        0.05947 )
      Pz  (        0.05947        0.05947        0.03179 )
           atom      3   H  
      Px  (        0.03179        0.05947        0.05947 )
      Py  (        0.05947        0.03179       -0.05947 )
      Pz  (        0.05947       -0.05947        0.03179 )
           atom      4   H  
      Px  (        0.03179        0.05947       -0.05947 )
      Py  (        0.05947        0.03179        0.05947 )
      Pz  (       -0.05947        0.05947        0.03179 )
           atom      5   C  
      Px  (       -0.12715       -0.00000       -0.00000 )
      Py  (       -0.00000       -0.12715       -0.00000 )
      Pz  (       -0.00000       -0.00000       -0.12715 )

     Diagonalizing the dynamical matrix

     q = (    0.000000000   0.000000000   0.000000000 ) 

 **************************************************************************
     freq (    1) =      -0.007224 [THz] =      -0.240976 [cm-1]
     freq (    2) =      -0.007218 [THz] =      -0.240770 [cm-1]
     freq (    3) =      -0.007151 [THz] =      -0.238536 [cm-1]
     freq (    4) =       1.126378 [THz] =      37.571917 [cm-1]
     freq (    5) =       1.126413 [THz] =      37.573089 [cm-1]
     freq (    6) =       1.126575 [THz] =      37.578489 [cm-1]
     freq (    7) =      36.536457 [THz] =    1218.725009 [cm-1]
     freq (    8) =      36.536460 [THz] =    1218.725111 [cm-1]
     freq (    9) =      36.536462 [THz] =    1218.725182 [cm-1]
     freq (   10) =      43.474670 [THz] =    1450.158907 [cm-1]
     freq (   11) =      43.474688 [THz] =    1450.159507 [cm-1]
     freq (   12) =      87.787173 [THz] =    2928.264880 [cm-1]
     freq (   13) =      91.590926 [THz] =    3055.144452 [cm-1]
     freq (   14) =      91.590931 [THz] =    3055.144618 [cm-1]
     freq (   15) =      91.590936 [THz] =    3055.144768 [cm-1]
 **************************************************************************

     Mode symmetry, T_d (-43m)  point group:

     freq (  1 -  1) =         -0.2  [cm-1]   -->   ?
     freq (  2 -  2) =         -0.2  [cm-1]   -->   ?
     freq (  3 -  3) =         -0.2  [cm-1]   -->   ?
     freq (  4 -  4) =         37.6  [cm-1]   -->   ?
     freq (  5 -  5) =         37.6  [cm-1]   -->   ?
     freq (  6 -  6) =         37.6  [cm-1]   -->   ?
     freq (  7 -  9) =       1218.7  [cm-1]   --> T_2  G_15 P_4   I+R
     freq ( 10 - 11) =       1450.2  [cm-1]   --> E    G_12 P_3   R  
     freq ( 12 - 12) =       2928.3  [cm-1]   --> A_1  G_1  P_1   R  
     freq ( 13 - 15) =       3055.1  [cm-1]   --> T_2  G_15 P_4   I+R

     PHONON       :     7.67s CPU         8.40s WALL

     INITIALIZATION: 
     phq_setup    :      0.01s CPU      0.02s WALL (       1 calls)
     phq_init     :      1.30s CPU      1.35s WALL (       1 calls)

     phq_init     :      1.30s CPU      1.35s WALL (       1 calls)
     init_vloc    :      0.02s CPU      0.02s WALL (       1 calls)
     init_us_1    :      0.12s CPU      0.15s WALL (       1 calls)
     newd         :      0.01s CPU      0.02s WALL (       1 calls)
     dvanqq       :      0.34s CPU      0.35s WALL (       1 calls)
     drho         :      0.34s CPU      0.36s WALL (       1 calls)
     cmpt_qdipol  :      0.00s CPU      0.00s WALL (       1 calls)

     DIELECTRIC CONSTANT AND EFFECTIVE CHARGES:
     solve_e      :      2.73s CPU      2.98s WALL (       1 calls)
     dielec       :      0.00s CPU      0.00s WALL (       1 calls)
     zstar_eu     :      0.60s CPU      0.64s WALL (       1 calls)

     DYNAMICAL MATRIX:
     dynmat0      :      0.11s CPU      0.12s WALL (       1 calls)
     phqscf       :      2.67s CPU      2.95s WALL (       1 calls)
     dynmatrix    :      0.02s CPU      0.02s WALL (       1 calls)

     phqscf       :      2.67s CPU      2.95s WALL (       1 calls)
     solve_linter :      2.58s CPU      2.84s WALL (       3 calls)
     drhodv       :      0.05s CPU      0.06s WALL (       3 calls)
     add_zstar_ue :      0.01s CPU      0.00s WALL (       3 calls)
     add_zstar_us :      0.02s CPU      0.03s WALL (       3 calls)

     dynmat0      :      0.11s CPU      0.12s WALL (       1 calls)
     dynmat_us    :      0.05s CPU      0.06s WALL (       1 calls)
     d2ionq       :      0.06s CPU      0.06s WALL (       1 calls)

     dynmat_us    :      0.05s CPU      0.06s WALL (       1 calls)
     addusdynmat  :      0.00s CPU      0.00s WALL (       1 calls)

     phqscf       :      2.67s CPU      2.95s WALL (       1 calls)
     solve_linter :      2.58s CPU      2.84s WALL (       3 calls)

     solve_linter :      2.58s CPU      2.84s WALL (       3 calls)
     dvqpsi_us    :      0.10s CPU      0.11s WALL (      18 calls)
     ortho        :      0.03s CPU      0.03s WALL (      51 calls)
     cgsolve      :      3.14s CPU      3.40s WALL (      51 calls)
     incdrhoscf   :      0.26s CPU      0.28s WALL (      51 calls)
     addusddens   :      0.64s CPU      0.68s WALL (      39 calls)
     vpsifft      :      0.10s CPU      0.09s WALL (      21 calls)
     dv_of_drho   :      0.16s CPU      0.17s WALL (      51 calls)
     mix_pot      :      0.12s CPU      0.22s WALL (      32 calls)
     newdq        :      0.73s CPU      0.77s WALL (      32 calls)
     adddvscf     :      0.00s CPU      0.01s WALL (      42 calls)
     drhodvus     :      0.01s CPU      0.01s WALL (       3 calls)

     dvqpsi_us    :      0.10s CPU      0.11s WALL (      18 calls)
     dvqpsi_us_on :      0.00s CPU      0.01s WALL (      18 calls)

     cgsolve      :      3.14s CPU      3.40s WALL (      51 calls)
     ch_psi       :      2.98s CPU      3.25s WALL (     601 calls)

     ch_psi       :      2.98s CPU      3.25s WALL (     601 calls)
     h_psi        :      2.51s CPU      2.72s WALL (     601 calls)
     last         :      0.36s CPU      0.40s WALL (     601 calls)

     h_psi        :      2.51s CPU      2.72s WALL (     601 calls)
     add_vuspsi   :      0.07s CPU      0.10s WALL (     601 calls)

     incdrhoscf   :      0.26s CPU      0.28s WALL (      51 calls)
     addusdbec    :      0.01s CPU      0.02s WALL (      66 calls)

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

      General routines
     calbec       :      0.38s CPU      0.39s WALL (    1779 calls)
     fft          :      0.24s CPU      0.29s WALL (     273 calls)
     ffts         :      0.07s CPU      0.07s WALL (      78 calls)
     fftw         :      2.50s CPU      2.69s WALL (    5386 calls)
     davcio       :      0.05s CPU      0.12s WALL (     680 calls)
     write_rec    :      0.04s CPU      0.07s WALL (      35 calls)


     PHONON       :     7.67s CPU         8.40s WALL


   This run was terminated on:  11: 0: 7   7Dec2016            

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