
     Program PHONON v.6.0 (svn rev. 13188M) starts on  7Dec2016 at 13:57:37 

     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

     Parallelization info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Min         342     342     86                 9600     9600    1200
     Max         343     343     88                 9601     9601    1201
     Sum        1369    1369    349                38401    38401    4801


     Calculation of q =    0.0000000   0.0000000   0.0000000

                                                                                

     bravais-lattice index     =            1
     lattice parameter (alat)  =      10.3935  a.u.
     unit-cell volume          =    1122.7530 (a.u.)^3
     number of atoms/cell      =            5
     number of atomic types    =            2
     kinetic-energy cut-off    =      40.0000  Ry
     charge density cut-off    =     160.0000  Ry
     convergence threshold     =      1.0E-14
     beta                      =       0.7000
     number of iterations used =            4
     Exchange-correlation      =  SLA  PZ   NOGX NOGC ( 1  1  0  0 0 0)


     celldm(1)=   10.39349  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   12.0107   tau(    1) = (    0.00000    0.00000    0.00000  )
        2     H    1.0079   tau(    2) = (    0.11520    0.11520    0.11520  )
        3     H    1.0079   tau(    3) = (    0.11520   -0.11520   -0.11520  )
        4     H    1.0079   tau(    4) = (   -0.11520   -0.11520    0.11520  )
        5     H    1.0079   tau(    5) = (   -0.11520    0.11520   -0.11520  )

     Computing dynamical matrix for 
                    q = (   0.0000000   0.0000000   0.0000000 )

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


     G cutoff =  437.8074  (   9600 G-vectors)     FFT grid: ( 45, 45, 45)
     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.pz-vbc.UPF
     MD5 check sum: ab53dd623bfeb79c5a7b057bc96eae20
     Pseudo is Norm-conserving, Zval =  4.0
     Generated by new atomic code, or converted to UPF format
     Using radial grid of  269 points,  1 beta functions with: 
                l(1) =   0

     PseudoPot. # 2 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: 

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

     k=gamma and q=gamma tricks are used


     Electric field:
     Dielectric constant and polarizability
     Born effective charges as d Force / d E
     Frequency Dependent Polarizability at (Ry) 
        1.5000i   0.0000i


     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 -A  To be done

     Representation     5      1 modes -A  To be done

     Representation     6      1 modes -A  To be done

     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 symmetry

     Representation    14      1 modes - Calculated using symmetry

     Representation    15      1 modes - Calculated using symmetry


     PHONON       :     0.24s CPU         0.29s WALL


     Frequency Dependent Polarizability Calculation


      iter #   1 total cpu time :     1.6 secs   av.it.:   6.0
      thresh= 1.000E-02 alpha_mix =  0.700 |ddv_scf|^2 =  4.812E-09

      iter #   2 total cpu time :     4.5 secs   av.it.:  24.7
      thresh= 6.937E-06 alpha_mix =  0.700 |ddv_scf|^2 =  2.099E-11

      iter #   3 total cpu time :     7.3 secs   av.it.:  24.0
      thresh= 4.581E-07 alpha_mix =  0.700 |ddv_scf|^2 =  1.526E-12

      iter #   4 total cpu time :    10.1 secs   av.it.:  23.0
      thresh= 1.235E-07 alpha_mix =  0.700 |ddv_scf|^2 =  1.841E-14

      iter #   5 total cpu time :    12.9 secs   av.it.:  24.0
      thresh= 1.357E-08 alpha_mix =  0.700 |ddv_scf|^2 =  2.486E-17

          Polarizability in cartesian axis at frequency  1.50

          (       6.905085528       0.000000000       0.000000000 )
          (       0.000000000       6.905085528       0.000000000 )
          (       0.000000000       0.000000000       6.905085528 )


                               Frequency    1.50000i Ry


                               Cartesian axis 

     Polarizability (a.u.)^3                    Polarizability (A^3)
      6.91      0.00      0.00             1.0232        0.0000        0.0000
      0.00      6.91      0.00             0.0000        1.0232        0.0000
      0.00      0.00      6.91             0.0000        0.0000        1.0232

      iter #   1 total cpu time :    13.8 secs   av.it.:   5.0
      thresh= 1.000E-02 alpha_mix =  0.700 |ddv_scf|^2 =  3.445E-08

      iter #   2 total cpu time :    16.0 secs   av.it.:  18.3
      thresh= 1.856E-05 alpha_mix =  0.700 |ddv_scf|^2 =  3.745E-09

      iter #   3 total cpu time :    18.5 secs   av.it.:  17.7
      thresh= 6.119E-06 alpha_mix =  0.700 |ddv_scf|^2 =  2.346E-10

      iter #   4 total cpu time :    20.5 secs   av.it.:  15.7
      thresh= 1.532E-06 alpha_mix =  0.700 |ddv_scf|^2 =  2.940E-13

      iter #   5 total cpu time :    23.2 secs   av.it.:  20.3
      thresh= 5.422E-08 alpha_mix =  0.700 |ddv_scf|^2 =  1.696E-14

      iter #   6 total cpu time :    25.4 secs   av.it.:  17.7
      thresh= 1.302E-08 alpha_mix =  0.700 |ddv_scf|^2 =  1.087E-16

          Polarizability in cartesian axis at frequency  0.00

          (      20.727941272       0.000000000       0.000000000 )
          (       0.000000000      20.727941272       0.000000000 )
          (       0.000000000       0.000000000      20.727941272 )


                               Frequency    0.00000i Ry


                               Cartesian axis 

     Polarizability (a.u.)^3                    Polarizability (A^3)
     20.73      0.00      0.00             3.0716        0.0000        0.0000
      0.00     20.73      0.00             0.0000        3.0716        0.0000
      0.00      0.00     20.73             0.0000        0.0000        3.0716

     End of Frequency Dependent Polarizability Calculation

     Electric Fields Calculation

      iter #   1 total cpu time :    25.6 secs   av.it.:   6.0
      thresh= 1.000E-02 alpha_mix =  0.700 |ddv_scf|^2 =  3.309E-08

      iter #   2 total cpu time :    25.9 secs   av.it.:  11.0
      thresh= 1.819E-05 alpha_mix =  0.700 |ddv_scf|^2 =  3.117E-09

      iter #   3 total cpu time :    26.2 secs   av.it.:  10.0
      thresh= 5.583E-06 alpha_mix =  0.700 |ddv_scf|^2 =  2.121E-10

      iter #   4 total cpu time :    26.5 secs   av.it.:  10.0
      thresh= 1.456E-06 alpha_mix =  0.700 |ddv_scf|^2 =  4.593E-13

      iter #   5 total cpu time :    26.8 secs   av.it.:  11.0
      thresh= 6.777E-08 alpha_mix =  0.700 |ddv_scf|^2 =  2.081E-14

      iter #   6 total cpu time :    27.1 secs   av.it.:  10.7
      thresh= 1.442E-08 alpha_mix =  0.700 |ddv_scf|^2 =  1.758E-15

     End of electric fields calculation

          Dielectric constant in cartesian axis 

          (       1.251435571       0.000000000       0.000000000 )
          (       0.000000000       1.251435571       0.000000000 )
          (       0.000000000       0.000000000       1.251435571 )

     Polarizability (a.u.)^3                    Polarizability (A^3)
     20.73      0.00      0.00             3.0715        0.0000        0.0000
      0.00     20.73      0.00             0.0000        3.0715        0.0000
      0.00      0.00     20.73             0.0000        0.0000        3.0715

          Effective charges (d Force / dE) in cartesian axis

           atom      1   C  
      Ex  (       -0.13075        0.00000        0.00000 )
      Ey  (        0.00000       -0.13075        0.00000 )
      Ez  (        0.00000        0.00000       -0.13075 )
           atom      2   H  
      Ex  (       -0.01704       -0.08482       -0.08482 )
      Ey  (       -0.08482       -0.01704       -0.08482 )
      Ez  (       -0.08482       -0.08482       -0.01704 )
           atom      3   H  
      Ex  (       -0.01704        0.08482        0.08482 )
      Ey  (        0.08482       -0.01704       -0.08482 )
      Ez  (        0.08482       -0.08482       -0.01704 )
           atom      4   H  
      Ex  (       -0.01704       -0.08482        0.08482 )
      Ey  (       -0.08482       -0.01704        0.08482 )
      Ez  (        0.08482        0.08482       -0.01704 )
           atom      5   H  
      Ex  (       -0.01704        0.08482       -0.08482 )
      Ey  (        0.08482       -0.01704        0.08482 )
      Ez  (       -0.08482        0.08482       -0.01704 )

     PHONON       :    21.30s CPU        27.29s WALL

     INITIALIZATION: 
     phq_setup    :      0.02s CPU      0.01s WALL (       1 calls)
     phq_init     :      0.09s CPU      0.10s WALL (       1 calls)

     phq_init     :      0.09s CPU      0.10s WALL (       1 calls)
     init_vloc    :      0.00s CPU      0.01s WALL (       1 calls)
     init_us_1    :      0.00s CPU      0.00s WALL (       1 calls)

     DIELECTRIC CONSTANT AND EFFECTIVE CHARGES:
     solve_e      :     20.96s CPU     26.85s WALL (       3 calls)
     dielec       :      0.00s CPU      0.00s WALL (       1 calls)
     zstar_eu     :      0.09s CPU      0.14s WALL (       1 calls)




     dvqpsi_us    :      0.09s CPU      0.14s WALL (      15 calls)
     ortho        :      0.00s CPU      0.01s WALL (      21 calls)
     cgsolve      :      1.35s CPU      1.73s WALL (      21 calls)
     incdrhoscf   :      0.26s CPU      0.35s WALL (      51 calls)
     dv_of_drho   :      0.26s CPU      0.66s WALL (      51 calls)
     mix_pot      :      0.09s CPU      0.20s WALL (      17 calls)

     dvqpsi_us    :      0.09s CPU      0.14s WALL (      15 calls)
     dvqpsi_us_on :      0.00s CPU      0.00s WALL (      15 calls)

     cgsolve      :      1.35s CPU      1.73s WALL (      21 calls)
     ch_psi       :     16.59s CPU     21.29s WALL (   11789 calls)

     ch_psi       :     16.59s CPU     21.29s WALL (   11789 calls)
     h_psi        :     15.51s CPU     20.04s WALL (   11789 calls)
     last         :      0.94s CPU      1.13s WALL (   11789 calls)

     h_psi        :     15.51s CPU     20.04s WALL (   11789 calls)
     add_vuspsi   :      0.08s CPU      0.07s WALL (   11789 calls)

     incdrhoscf   :      0.26s CPU      0.35s WALL (      51 calls)


      General routines
     calbec       :      0.44s CPU      0.70s WALL (   23618 calls)
     fft          :      0.24s CPU      0.64s WALL (     156 calls)
     ffts         :      0.01s CPU      0.03s WALL (      15 calls)
     fftw         :     14.54s CPU     18.90s WALL (   25888 calls)
     davcio       :      0.04s CPU      0.08s WALL (     328 calls)
     write_rec    :      0.01s CPU      0.03s WALL (       6 calls)


     PHONON       :    21.30s CPU        27.29s WALL


   This run was terminated on:  13:58: 5   7Dec2016            

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