
     Program PHONON v.6.0 (svn rev. 13188M) starts on  7Dec2016 at 13:44:27 

     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


     Parallelization info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Min        1345     446    109                74114    14262    1779
     Max        1347     448    110                74115    14264    1784
     Sum        5385    1789    437               296459    57051    7123


     negative rho (up, down):  3.527E-05 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    =     300.0000  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 = 1709.7950  (  74115 G-vectors)     FFT grid: ( 90, 90, 90)
     G cutoff =  569.9317  (  14263 G-vectors)  smooth 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-kjpaw.UPF
     MD5 check sum: cc591b1df2b23d1817e99afd75b23f5a
     Pseudo is Projector augmented-wave, Zval =  1.0
     Generated using "atomic" code by A. Dal Corso (espresso distribution)
     Shape of augmentation charge: PSQ
     Using radial grid of  929 points,  2 beta functions with: 
                l(1) =   0
                l(2) =   0
     Q(r) pseudized with 0 coefficients 


     PseudoPot. # 2 for  C read from file:
     ./C.pz-kjpaw.UPF
     MD5 check sum: 414e6e825ae75add557e798061b49a04
     Pseudo is Projector augmented-wave + core cor, Zval =  4.0
     Generated using "atomic" code by A. Dal Corso (espresso distribution)
     Shape of augmentation charge: BESSEL
     Using radial grid of 1073 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 =   2.8000

     negative rho (up, down):  3.527E-05 0.000E+00
     PHONON       :    17.74s CPU        21.21s WALL


     Electric Fields Calculation

      iter #   1 total cpu time :    23.5 secs   av.it.:   6.0
      thresh= 1.000E-02 alpha_mix =  0.700 |ddv_scf|^2 =  1.370E-08

      iter #   2 total cpu time :    25.2 secs   av.it.:  11.0
      thresh= 1.170E-05 alpha_mix =  0.700 |ddv_scf|^2 =  1.088E-09

      iter #   3 total cpu time :    27.0 secs   av.it.:  11.7
      thresh= 3.298E-06 alpha_mix =  0.700 |ddv_scf|^2 =  6.339E-11

      iter #   4 total cpu time :    28.8 secs   av.it.:  11.0
      thresh= 7.962E-07 alpha_mix =  0.700 |ddv_scf|^2 =  8.219E-14

      iter #   5 total cpu time :    30.6 secs   av.it.:  12.3
      thresh= 2.867E-08 alpha_mix =  0.700 |ddv_scf|^2 =  4.607E-16

      iter #   6 total cpu time :    33.0 secs   av.it.:  11.7
      thresh= 2.146E-09 alpha_mix =  0.700 |ddv_scf|^2 =  5.493E-17

      iter #   7 total cpu time :    34.5 secs   av.it.:  10.7
      thresh= 7.412E-10 alpha_mix =  0.700 |ddv_scf|^2 =  1.242E-17

     End of electric fields calculation

          Dielectric constant in cartesian axis 

          (       1.071109267       0.000000000       0.000000000 )
          (       0.000000000       1.071109267       0.000000000 )
          (       0.000000000       0.000000000       1.071109267 )

     Polarizability (a.u.)^3                    Polarizability (A^3)
     18.66      0.00      0.00             2.7645        0.0000        0.0000
      0.00     18.66      0.00             0.0000        2.7645        0.0000
      0.00      0.00     18.66             0.0000        0.0000        2.7645

          Effective charges (d Force / dE) in cartesian axis

           atom      1   H  
      Ex  (        0.02305       -0.05753       -0.05753 )
      Ey  (       -0.05753        0.02305       -0.05753 )
      Ez  (       -0.05753       -0.05753        0.02305 )
           atom      2   H  
      Ex  (        0.02305       -0.05753        0.05753 )
      Ey  (       -0.05753        0.02305        0.05753 )
      Ez  (        0.05753        0.05753        0.02305 )
           atom      3   H  
      Ex  (        0.02305        0.05753        0.05753 )
      Ey  (        0.05753        0.02305       -0.05753 )
      Ez  (        0.05753       -0.05753        0.02305 )
           atom      4   H  
      Ex  (        0.02305        0.05753       -0.05753 )
      Ey  (        0.05753        0.02305        0.05753 )
      Ez  (       -0.05753        0.05753        0.02305 )
           atom      5   C  
      Ex  (        0.06401        0.00000        0.00000 )
      Ey  (        0.00000        0.06401        0.00000 )
      Ez  (        0.00000        0.00000        0.06401 )


     Representation #  1 mode #   1

     Self-consistent Calculation

      iter #   1 total cpu time :    40.7 secs   av.it.:   5.0
      thresh= 1.000E-02 alpha_mix =  0.700 |ddv_scf|^2 =  2.231E-09

      iter #   2 total cpu time :    41.6 secs   av.it.:  12.0
      thresh= 4.723E-06 alpha_mix =  0.700 |ddv_scf|^2 =  8.041E-10

      iter #   3 total cpu time :    42.5 secs   av.it.:  10.0
      thresh= 2.836E-06 alpha_mix =  0.700 |ddv_scf|^2 =  3.669E-11

      iter #   4 total cpu time :    43.4 secs   av.it.:  11.0
      thresh= 6.057E-07 alpha_mix =  0.700 |ddv_scf|^2 =  2.282E-12

      iter #   5 total cpu time :    44.3 secs   av.it.:  10.0
      thresh= 1.511E-07 alpha_mix =  0.700 |ddv_scf|^2 =  7.627E-14

      iter #   6 total cpu time :    45.3 secs   av.it.:  11.0
      thresh= 2.762E-08 alpha_mix =  0.700 |ddv_scf|^2 =  7.312E-16

      iter #   7 total cpu time :    46.3 secs   av.it.:  11.0
      thresh= 2.704E-09 alpha_mix =  0.700 |ddv_scf|^2 =  6.088E-18

     End of self-consistent calculation

     Convergence has been achieved 


     Representation #  2 mode #   2

     Self-consistent Calculation

      iter #   1 total cpu time :    47.6 secs   av.it.:   5.0
      thresh= 1.000E-02 alpha_mix =  0.700 |ddv_scf|^2 =  2.229E-09

      iter #   2 total cpu time :    48.5 secs   av.it.:  12.0
      thresh= 4.721E-06 alpha_mix =  0.700 |ddv_scf|^2 =  8.064E-10

      iter #   3 total cpu time :    49.3 secs   av.it.:  10.0
      thresh= 2.840E-06 alpha_mix =  0.700 |ddv_scf|^2 =  3.655E-11

      iter #   4 total cpu time :    50.3 secs   av.it.:  11.0
      thresh= 6.046E-07 alpha_mix =  0.700 |ddv_scf|^2 =  2.316E-12

      iter #   5 total cpu time :    51.4 secs   av.it.:  11.0
      thresh= 1.522E-07 alpha_mix =  0.700 |ddv_scf|^2 =  7.655E-14

      iter #   6 total cpu time :    52.4 secs   av.it.:  11.0
      thresh= 2.767E-08 alpha_mix =  0.700 |ddv_scf|^2 =  6.275E-16

      iter #   7 total cpu time :    53.3 secs   av.it.:  11.0
      thresh= 2.505E-09 alpha_mix =  0.700 |ddv_scf|^2 =  6.401E-18

     End of self-consistent calculation

     Convergence has been achieved 


     Representation #  3 mode #   3

     Self-consistent Calculation

      iter #   1 total cpu time :    54.6 secs   av.it.:   5.0
      thresh= 1.000E-02 alpha_mix =  0.700 |ddv_scf|^2 =  2.228E-09

      iter #   2 total cpu time :    55.6 secs   av.it.:  12.0
      thresh= 4.720E-06 alpha_mix =  0.700 |ddv_scf|^2 =  8.038E-10

      iter #   3 total cpu time :    56.4 secs   av.it.:  10.0
      thresh= 2.835E-06 alpha_mix =  0.700 |ddv_scf|^2 =  3.683E-11

      iter #   4 total cpu time :    57.1 secs   av.it.:  11.0
      thresh= 6.069E-07 alpha_mix =  0.700 |ddv_scf|^2 =  2.360E-12

      iter #   5 total cpu time :    57.9 secs   av.it.:  10.0
      thresh= 1.536E-07 alpha_mix =  0.700 |ddv_scf|^2 =  7.876E-14

      iter #   6 total cpu time :    58.6 secs   av.it.:  11.0
      thresh= 2.806E-08 alpha_mix =  0.700 |ddv_scf|^2 =  7.320E-16

      iter #   7 total cpu time :    59.3 secs   av.it.:  11.0
      thresh= 2.706E-09 alpha_mix =  0.700 |ddv_scf|^2 =  6.243E-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 

          (       1.071109267       0.000000000       0.000000000 )
          (       0.000000000       1.071109267       0.000000000 )
          (       0.000000000       0.000000000       1.071109267 )

     Polarizability (a.u.)^3                    Polarizability (A^3)
     18.66      0.00      0.00             2.7645        0.0000        0.0000
      0.00     18.66      0.00             0.0000        2.7645        0.0000
      0.00      0.00     18.66             0.0000        0.0000        2.7645

          Effective charges (d Force / dE) in cartesian axis

           atom      1   H  
      Ex  (        0.02305       -0.05753       -0.05753 )
      Ey  (       -0.05753        0.02305       -0.05753 )
      Ez  (       -0.05753       -0.05753        0.02305 )
           atom      2   H  
      Ex  (        0.02305       -0.05753        0.05753 )
      Ey  (       -0.05753        0.02305        0.05753 )
      Ez  (        0.05753        0.05753        0.02305 )
           atom      3   H  
      Ex  (        0.02305        0.05753        0.05753 )
      Ey  (        0.05753        0.02305       -0.05753 )
      Ez  (        0.05753       -0.05753        0.02305 )
           atom      4   H  
      Ex  (        0.02305        0.05753       -0.05753 )
      Ey  (        0.05753        0.02305        0.05753 )
      Ez  (       -0.05753        0.05753        0.02305 )
           atom      5   C  
      Ex  (        0.06401        0.00000        0.00000 )
      Ey  (        0.00000        0.06401        0.00000 )
      Ez  (        0.00000        0.00000        0.06401 )

          Effective charges (d P / du) in cartesian axis 

           atom      1   H  
      Px  (        0.02305       -0.05753       -0.05753 )
      Py  (       -0.05753        0.02305       -0.05753 )
      Pz  (       -0.05753       -0.05753        0.02305 )
           atom      2   H  
      Px  (        0.02305       -0.05753        0.05753 )
      Py  (       -0.05753        0.02305        0.05753 )
      Pz  (        0.05753        0.05753        0.02305 )
           atom      3   H  
      Px  (        0.02305        0.05753        0.05753 )
      Py  (        0.05753        0.02305       -0.05753 )
      Pz  (        0.05753       -0.05753        0.02305 )
           atom      4   H  
      Px  (        0.02305        0.05753       -0.05753 )
      Py  (        0.05753        0.02305        0.05753 )
      Pz  (       -0.05753        0.05753        0.02305 )
           atom      5   C  
      Px  (       -0.09220       -0.00000       -0.00000 )
      Py  (       -0.00000       -0.09220       -0.00000 )
      Pz  (       -0.00000       -0.00000       -0.09220 )

     Diagonalizing the dynamical matrix

     q = (    0.000000000   0.000000000   0.000000000 ) 

 **************************************************************************
     freq (    1) =      -1.430653 [THz] =     -47.721447 [cm-1]
     freq (    2) =      -1.430583 [THz] =     -47.719118 [cm-1]
     freq (    3) =      -1.430583 [THz] =     -47.719100 [cm-1]
     freq (    4) =      -0.000839 [THz] =      -0.027986 [cm-1]
     freq (    5) =      -0.000784 [THz] =      -0.026156 [cm-1]
     freq (    6) =      -0.000763 [THz] =      -0.025456 [cm-1]
     freq (    7) =      36.776705 [THz] =    1226.738848 [cm-1]
     freq (    8) =      36.776723 [THz] =    1226.739434 [cm-1]
     freq (    9) =      36.776724 [THz] =    1226.739470 [cm-1]
     freq (   10) =      43.740150 [THz] =    1459.014352 [cm-1]
     freq (   11) =      43.740159 [THz] =    1459.014640 [cm-1]
     freq (   12) =      89.298282 [THz] =    2978.670054 [cm-1]
     freq (   13) =      93.004913 [THz] =    3102.309960 [cm-1]
     freq (   14) =      93.004914 [THz] =    3102.310000 [cm-1]
     freq (   15) =      93.004918 [THz] =    3102.310139 [cm-1]
 **************************************************************************

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

     freq (  1 -  1) =        -47.7  [cm-1]   -->   ?
     freq (  2 -  2) =        -47.7  [cm-1]   -->   ?
     freq (  3 -  3) =        -47.7  [cm-1]   -->   ?
     freq (  4 -  4) =         -0.0  [cm-1]   -->   ?
     freq (  5 -  5) =         -0.0  [cm-1]   -->   ?
     freq (  6 -  6) =         -0.0  [cm-1]   -->   ?
     freq (  7 -  9) =       1226.7  [cm-1]   --> T_2  G_15 P_4   I+R
     freq ( 10 - 11) =       1459.0  [cm-1]   --> E    G_12 P_3   R  
     freq ( 12 - 12) =       2978.7  [cm-1]   --> A_1  G_1  P_1   R  
     freq ( 13 - 15) =       3102.3  [cm-1]   --> T_2  G_15 P_4   I+R

     PHONON       :    42.55s CPU        59.73s WALL

     INITIALIZATION: 
     phq_setup    :      0.09s CPU      0.10s WALL (       1 calls)
     phq_init     :     16.56s CPU     19.61s WALL (       1 calls)

     phq_init     :     16.56s CPU     19.61s WALL (       1 calls)
     set_drhoc    :      5.92s CPU      6.07s WALL (       3 calls)
     init_vloc    :      0.10s CPU      0.13s WALL (       1 calls)
     init_us_1    :      0.20s CPU      0.31s WALL (       1 calls)
     newd         :      0.11s CPU      0.15s WALL (       1 calls)
     dvanqq       :      3.34s CPU      3.95s WALL (       1 calls)
     drho         :      2.53s CPU      3.35s WALL (       1 calls)
     cmpt_qdipol  :      0.00s CPU      0.00s WALL (       1 calls)

     DIELECTRIC CONSTANT AND EFFECTIVE CHARGES:
     solve_e      :      9.20s CPU     13.35s WALL (       1 calls)
     dielec       :      0.00s CPU      0.00s WALL (       1 calls)
     zstar_eu     :      4.05s CPU      5.30s WALL (       1 calls)

     DYNAMICAL MATRIX:
     dynmat0      :      4.92s CPU      5.65s WALL (       1 calls)
     phqscf       :     11.56s CPU     19.85s WALL (       1 calls)
     dynmatrix    :      0.00s CPU      0.00s WALL (       1 calls)

     phqscf       :     11.56s CPU     19.85s WALL (       1 calls)
     solve_linter :     11.41s CPU     19.61s WALL (       3 calls)
     drhodv       :      0.08s CPU      0.12s WALL (       3 calls)
     add_zstar_ue :      0.00s CPU      0.00s WALL (       3 calls)
     add_zstar_us :      0.06s CPU      0.09s WALL (       3 calls)

     dynmat0      :      4.92s CPU      5.65s WALL (       1 calls)
     dynmat_us    :      0.36s CPU      0.44s WALL (       1 calls)
     d2ionq       :      0.35s CPU      0.42s WALL (       1 calls)
     dynmatcc     :      4.12s CPU      4.46s WALL (       1 calls)

     dynmat_us    :      0.36s CPU      0.44s WALL (       1 calls)
     addusdynmat  :      0.00s CPU      0.00s WALL (       1 calls)

     phqscf       :     11.56s CPU     19.85s WALL (       1 calls)
     solve_linter :     11.41s CPU     19.61s WALL (       3 calls)

     solve_linter :     11.41s CPU     19.61s WALL (       3 calls)
     dvqpsi_us    :      0.13s CPU      0.15s WALL (      18 calls)
     ortho        :      0.06s CPU      0.10s WALL (      45 calls)
     cgsolve      :      5.35s CPU      8.05s WALL (      45 calls)
     incdrhoscf   :      0.28s CPU      0.45s WALL (      45 calls)
     addusddens   :      5.08s CPU      6.91s WALL (      36 calls)
     vpsifft      :      0.10s CPU      0.23s WALL (      18 calls)
     dv_of_drho   :      1.85s CPU      2.75s WALL (      45 calls)
     mix_pot      :      0.70s CPU      1.90s WALL (      28 calls)
     newdq        :      5.14s CPU      7.22s WALL (      28 calls)
     adddvscf     :      0.01s CPU      0.02s WALL (      36 calls)
     drhodvus     :      0.06s CPU      0.13s WALL (       3 calls)

     dvqpsi_us    :      0.13s CPU      0.15s WALL (      18 calls)
     dvqpsi_us_on :      0.01s CPU      0.01s WALL (      18 calls)

     cgsolve      :      5.35s CPU      8.05s WALL (      45 calls)
     ch_psi       :      5.13s CPU      7.66s WALL (     553 calls)

     ch_psi       :      5.13s CPU      7.66s WALL (     553 calls)
     h_psi        :      4.26s CPU      6.33s WALL (     553 calls)
     last         :      0.66s CPU      1.09s WALL (     553 calls)

     h_psi        :      4.26s CPU      6.33s WALL (     553 calls)
     add_vuspsi   :      0.18s CPU      0.24s WALL (     553 calls)

     incdrhoscf   :      0.28s CPU      0.45s WALL (      45 calls)
     addusdbec    :      0.04s CPU      0.07s WALL (      60 calls)

     drhodvus     :      0.06s CPU      0.13s WALL (       3 calls)

      General routines
     calbec       :      1.06s CPU      2.35s WALL (    1671 calls)
     fft          :      5.57s CPU      9.38s WALL (     462 calls)
     ffts         :      0.23s CPU      0.42s WALL (     181 calls)
     fftw         :      3.11s CPU      5.27s WALL (    4990 calls)
     davcio       :      0.14s CPU      0.88s WALL (     611 calls)
     write_rec    :      0.05s CPU      0.67s WALL (      31 calls)


     PHONON       :    42.56s CPU        59.73s WALL


   This run was terminated on:  13:45:27   7Dec2016            

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