
     Program PHONON v.6.0 (svn rev. 13286) starts on  7Feb2017 at 14:53:27 

     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     2 processors
     R & G space division:  proc/nbgrp/npool/nimage =       2

     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        2692     894    218               148229    28525    3560
     Max        2693     895    219               148230    28526    3563
     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

                                                                                

     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    1.0079   tau(    1) = (    0.08073    0.08073    0.08073  )
        2     H    1.0079   tau(    2) = (   -0.08073   -0.08073    0.08073  )
        3     H    1.0079   tau(    3) = (    0.08073   -0.08073   -0.08073  )
        4     H    1.0079   tau(    4) = (   -0.08073    0.08073   -0.08073  )
        5     C   12.0107   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  ( 148230 G-vectors)     FFT grid: ( 90, 90, 90)
     G cutoff =  569.9317  (  28525 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:
     /home/pietro/espresso-svn/pseudo/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:
     /home/pietro/espresso-svn/pseudo/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:


     Atomic displacements:
     There are   6 irreducible representations

     Representation     1      1 modes -A_1  G_1  P_1  To be done

     Representation     2      2 modes -E    G_12 P_3  To be done

     Representation     3      3 modes -T_1  G_25 P_5  To be done

     Representation     4      3 modes -T_2  G_15 P_4  To be done

     Representation     5      3 modes -T_2  G_15 P_4  To be done

     Representation     6      3 modes -T_2  G_15 P_4  To be done



     Alpha used in Ewald sum =   2.8000

     negative rho (up, down):  3.527E-05 0.000E+00
     PHONON       :    18.68s CPU        18.79s WALL



     Representation #  1 mode #   1

     Self-consistent Calculation

      iter #   1 total cpu time :    20.3 secs   av.it.:   5.0
      thresh= 1.000E-02 alpha_mix =  0.700 |ddv_scf|^2 =  1.420E-08

      iter #   2 total cpu time :    21.9 secs   av.it.:  10.0
      thresh= 1.192E-05 alpha_mix =  0.700 |ddv_scf|^2 =  9.660E-09

      iter #   3 total cpu time :    23.4 secs   av.it.:  10.0
      thresh= 9.829E-06 alpha_mix =  0.700 |ddv_scf|^2 =  2.924E-11

      iter #   4 total cpu time :    25.0 secs   av.it.:   9.0
      thresh= 5.407E-07 alpha_mix =  0.700 |ddv_scf|^2 =  6.424E-12

      iter #   5 total cpu time :    26.6 secs   av.it.:   9.0
      thresh= 2.535E-07 alpha_mix =  0.700 |ddv_scf|^2 =  1.600E-14

      iter #   6 total cpu time :    28.2 secs   av.it.:  10.0
      thresh= 1.265E-08 alpha_mix =  0.700 |ddv_scf|^2 =  7.081E-17

      iter #   7 total cpu time :    29.7 secs   av.it.:  10.0
      thresh= 8.415E-10 alpha_mix =  0.700 |ddv_scf|^2 =  2.222E-19

     End of self-consistent calculation

     Convergence has been achieved 


     Representation #  2 modes #   2  3

     Self-consistent Calculation

      iter #   1 total cpu time :    32.5 secs   av.it.:   4.0
      thresh= 1.000E-02 alpha_mix =  0.700 |ddv_scf|^2 =  2.167E-10

      iter #   2 total cpu time :    35.1 secs   av.it.:  10.0
      thresh= 1.472E-06 alpha_mix =  0.700 |ddv_scf|^2 =  1.563E-11

      iter #   3 total cpu time :    37.7 secs   av.it.:  10.0
      thresh= 3.953E-07 alpha_mix =  0.700 |ddv_scf|^2 =  1.300E-13

      iter #   4 total cpu time :    40.4 secs   av.it.:  10.0
      thresh= 3.606E-08 alpha_mix =  0.700 |ddv_scf|^2 =  8.271E-16

      iter #   5 total cpu time :    42.9 secs   av.it.:  10.0
      thresh= 2.876E-09 alpha_mix =  0.700 |ddv_scf|^2 =  1.971E-17

     End of self-consistent calculation

     Convergence has been achieved 


     Representation #  3 modes #   4  5  6

     Self-consistent Calculation

      iter #   1 total cpu time :    46.8 secs   av.it.:   4.0
      thresh= 1.000E-02 alpha_mix =  0.700 |ddv_scf|^2 =  5.205E-11

      iter #   2 total cpu time :    50.3 secs   av.it.:  10.0
      thresh= 7.215E-07 alpha_mix =  0.700 |ddv_scf|^2 =  5.091E-12

      iter #   3 total cpu time :    53.9 secs   av.it.:  11.0
      thresh= 2.256E-07 alpha_mix =  0.700 |ddv_scf|^2 =  2.696E-15

      iter #   4 total cpu time :    57.4 secs   av.it.:  11.0
      thresh= 5.192E-09 alpha_mix =  0.700 |ddv_scf|^2 =  1.517E-16

      iter #   5 total cpu time :    60.9 secs   av.it.:  11.0
      thresh= 1.231E-09 alpha_mix =  0.700 |ddv_scf|^2 =  1.270E-19

     End of self-consistent calculation

     Convergence has been achieved 


     Representation #  4 modes #   7  8  9

     Self-consistent Calculation

      iter #   1 total cpu time :    64.9 secs   av.it.:   5.0
      thresh= 1.000E-02 alpha_mix =  0.700 |ddv_scf|^2 =  1.307E-10

      iter #   2 total cpu time :    68.5 secs   av.it.:  13.0
      thresh= 1.143E-06 alpha_mix =  0.700 |ddv_scf|^2 =  7.580E-12

      iter #   3 total cpu time :    72.1 secs   av.it.:  12.0
      thresh= 2.753E-07 alpha_mix =  0.700 |ddv_scf|^2 =  1.821E-13

      iter #   4 total cpu time :    75.7 secs   av.it.:  12.3
      thresh= 4.267E-08 alpha_mix =  0.700 |ddv_scf|^2 =  7.993E-15

      iter #   5 total cpu time :    79.5 secs   av.it.:  12.0
      thresh= 8.940E-09 alpha_mix =  0.700 |ddv_scf|^2 =  1.244E-16

      iter #   6 total cpu time :    82.9 secs   av.it.:  11.0
      thresh= 1.116E-09 alpha_mix =  0.700 |ddv_scf|^2 =  1.711E-18

     End of self-consistent calculation

     Convergence has been achieved 


     Representation #  5 modes #  10 11 12

     Self-consistent Calculation

      iter #   1 total cpu time :    87.1 secs   av.it.:   6.0
      thresh= 1.000E-02 alpha_mix =  0.700 |ddv_scf|^2 =  2.066E-08

      iter #   2 total cpu time :    90.6 secs   av.it.:  11.0
      thresh= 1.437E-05 alpha_mix =  0.700 |ddv_scf|^2 =  1.938E-09

      iter #   3 total cpu time :    94.2 secs   av.it.:  11.0
      thresh= 4.403E-06 alpha_mix =  0.700 |ddv_scf|^2 =  8.427E-11

      iter #   4 total cpu time :    97.8 secs   av.it.:  11.0
      thresh= 9.180E-07 alpha_mix =  0.700 |ddv_scf|^2 =  5.524E-14

      iter #   5 total cpu time :   101.5 secs   av.it.:  11.0
      thresh= 2.350E-08 alpha_mix =  0.700 |ddv_scf|^2 =  1.071E-15

      iter #   6 total cpu time :   105.0 secs   av.it.:  11.0
      thresh= 3.272E-09 alpha_mix =  0.700 |ddv_scf|^2 =  1.595E-18

     End of self-consistent calculation

     Convergence has been achieved 


     Representation #  6 modes #  13 14 15

     Self-consistent Calculation

      iter #   1 total cpu time :   109.1 secs   av.it.:   4.0
      thresh= 1.000E-02 alpha_mix =  0.700 |ddv_scf|^2 =  2.697E-10

      iter #   2 total cpu time :   112.7 secs   av.it.:  12.0
      thresh= 1.642E-06 alpha_mix =  0.700 |ddv_scf|^2 =  1.834E-11

      iter #   3 total cpu time :   116.5 secs   av.it.:  12.0
      thresh= 4.282E-07 alpha_mix =  0.700 |ddv_scf|^2 =  9.731E-13

      iter #   4 total cpu time :   120.1 secs   av.it.:  12.0
      thresh= 9.864E-08 alpha_mix =  0.700 |ddv_scf|^2 =  3.116E-15

      iter #   5 total cpu time :   123.7 secs   av.it.:  12.0
      thresh= 5.582E-09 alpha_mix =  0.700 |ddv_scf|^2 =  1.302E-16

      iter #   6 total cpu time :   127.4 secs   av.it.:  12.0
      thresh= 1.141E-09 alpha_mix =  0.700 |ddv_scf|^2 =  1.725E-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

     Diagonalizing the dynamical matrix

     q = (    0.000000000   0.000000000   0.000000000 ) 

 **************************************************************************
     freq (    1) =      -1.467260 [THz] =     -48.942527 [cm-1]
     freq (    2) =      -1.467260 [THz] =     -48.942527 [cm-1]
     freq (    3) =      -1.467260 [THz] =     -48.942527 [cm-1]
     freq (    4) =       0.388520 [THz] =      12.959640 [cm-1]
     freq (    5) =       0.388520 [THz] =      12.959640 [cm-1]
     freq (    6) =       0.388520 [THz] =      12.959640 [cm-1]
     freq (    7) =      36.653664 [THz] =    1222.634616 [cm-1]
     freq (    8) =      36.653664 [THz] =    1222.634616 [cm-1]
     freq (    9) =      36.653664 [THz] =    1222.634616 [cm-1]
     freq (   10) =      43.568837 [THz] =    1453.299978 [cm-1]
     freq (   11) =      43.568837 [THz] =    1453.299978 [cm-1]
     freq (   12) =      88.949635 [THz] =    2967.040438 [cm-1]
     freq (   13) =      92.668163 [THz] =    3091.077195 [cm-1]
     freq (   14) =      92.668163 [THz] =    3091.077195 [cm-1]
     freq (   15) =      92.668163 [THz] =    3091.077195 [cm-1]
 **************************************************************************

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

     freq (  1 -  3) =        -48.9  [cm-1]   --> T_1  G_25 P_5      
     freq (  4 -  6) =         13.0  [cm-1]   --> T_2  G_15 P_4   I+R
     freq (  7 -  9) =       1222.6  [cm-1]   --> T_2  G_15 P_4   I+R
     freq ( 10 - 11) =       1453.3  [cm-1]   --> E    G_12 P_3   R  
     freq ( 12 - 12) =       2967.0  [cm-1]   --> A_1  G_1  P_1   R  
     freq ( 13 - 15) =       3091.1  [cm-1]   --> T_2  G_15 P_4   I+R

     PHONON       :  2m 5.68s CPU     2m 8.22s WALL

     INITIALIZATION: 
     phq_setup    :      0.08s CPU      0.08s WALL (       1 calls)
     phq_init     :     17.45s CPU     17.53s WALL (       1 calls)

     phq_init     :     17.45s CPU     17.53s WALL (       1 calls)
     set_drhoc    :      6.94s CPU      6.94s WALL (       3 calls)
     init_vloc    :      0.09s CPU      0.09s WALL (       1 calls)
     init_us_1    :      0.36s CPU      0.36s WALL (       1 calls)
     newd         :      0.17s CPU      0.17s WALL (       1 calls)
     dvanqq       :      3.44s CPU      3.44s WALL (       1 calls)
     drho         :      1.76s CPU      1.83s WALL (       1 calls)

     DYNAMICAL MATRIX:
     dynmat0      :      5.66s CPU      5.67s WALL (       1 calls)
     phqscf       :    106.99s CPU    109.41s WALL (       1 calls)
     dynmatrix    :      0.00s CPU      0.00s WALL (       1 calls)

     phqscf       :    106.99s CPU    109.41s WALL (       1 calls)
     solve_linter :    106.74s CPU    109.07s WALL (       6 calls)
     drhodv       :      0.25s CPU      0.24s WALL (       6 calls)

     dynmat0      :      5.66s CPU      5.67s WALL (       1 calls)
     dynmat_us    :      0.42s CPU      0.43s WALL (       1 calls)
     d2ionq       :      0.48s CPU      0.48s WALL (       1 calls)
     dynmatcc     :      4.76s CPU      4.76s WALL (       1 calls)

     dynmat_us    :      0.42s CPU      0.43s WALL (       1 calls)
     addusdynmat  :      0.00s CPU      0.00s WALL (       1 calls)

     phqscf       :    106.99s CPU    109.41s WALL (       1 calls)
     solve_linter :    106.74s CPU    109.07s WALL (       6 calls)

     solve_linter :    106.74s CPU    109.07s WALL (       6 calls)
     dvqpsi_us    :      0.12s CPU      0.12s WALL (      15 calls)
     ortho        :      0.10s CPU      0.09s WALL (      86 calls)
     cgsolve      :      8.42s CPU      8.48s WALL (      86 calls)
     incdrhoscf   :      0.46s CPU      0.49s WALL (      86 calls)
     addusddens   :      9.10s CPU      9.25s WALL (      41 calls)
     vpsifft      :      0.33s CPU      0.35s WALL (      71 calls)
     dv_of_drho   :      4.01s CPU      4.00s WALL (      86 calls)
     mix_pot      :      1.46s CPU      2.67s WALL (      35 calls)
     psymdvscf    :     64.04s CPU     64.12s WALL (      35 calls)
     newdq        :     10.75s CPU     10.80s WALL (      35 calls)
     adddvscf     :      0.03s CPU      0.03s WALL (      71 calls)
     drhodvus     :      0.19s CPU      0.33s WALL (       6 calls)

     dvqpsi_us    :      0.12s CPU      0.12s WALL (      15 calls)
     dvqpsi_us_on :      0.02s CPU      0.02s WALL (      15 calls)

     cgsolve      :      8.42s CPU      8.48s WALL (      86 calls)
     ch_psi       :      8.19s CPU      8.22s WALL (     977 calls)

     ch_psi       :      8.19s CPU      8.22s WALL (     977 calls)
     h_psi        :      6.77s CPU      6.83s WALL (     977 calls)
     last         :      1.01s CPU      1.00s WALL (     977 calls)

     h_psi        :      6.77s CPU      6.83s WALL (     977 calls)
     add_vuspsi   :      0.40s CPU      0.34s WALL (     977 calls)

     incdrhoscf   :      0.46s CPU      0.49s WALL (      86 calls)
     addusdbec    :      0.04s CPU      0.05s WALL (     101 calls)

     drhodvus     :      0.19s CPU      0.33s WALL (       6 calls)

      General routines
     calbec       :      0.96s CPU      0.94s WALL (    2211 calls)
     fft          :     10.97s CPU     11.06s WALL (     967 calls)
     ffts         :      0.26s CPU      0.29s WALL (     308 calls)
     fftw         :      4.75s CPU      4.82s WALL (    8644 calls)
     davcio       :      0.29s CPU      1.40s WALL (     666 calls)
     write_rec    :      0.04s CPU      0.65s WALL (      41 calls)


     PHONON       :  2m 5.68s CPU     2m 8.22s WALL


   This run was terminated on:  14:55:35   7Feb2017            

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