
     Program PHONON v.6.0 (svn rev. 13188M) starts on  7Dec2016 at 16:28:10 

     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/Si_pbe.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          75      75     22                  845      845     140
     Max          76      76     23                  846      846     141
     Sum         301     301     91                 3383     3383     561


     Calculation of q =    0.0000000   0.0000000   0.0000000

     phonons of Si at Gamma                                                     

     bravais-lattice index     =            2
     lattice parameter (alat)  =      10.3500  a.u.
     unit-cell volume          =     277.1795 (a.u.)^3
     number of atoms/cell      =            2
     number of atomic types    =            1
     kinetic-energy cut-off    =      20.0000  Ry
     charge density cut-off    =      80.0000  Ry
     convergence threshold     =      1.0E-16
     beta                      =       0.7000
     number of iterations used =            4
     Exchange-correlation      =  SLA  PW   PBX  PBC ( 1  4  3  4 0 0)
     Non magnetic calculation with spin-orbit

     celldm(1)=   10.35000  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) = ( -0.5000  0.0000  0.5000 )  
               a(2) = (  0.0000  0.5000  0.5000 )  
               a(3) = ( -0.5000  0.5000  0.0000 )  

     reciprocal axes: (cart. coord. in units 2 pi/alat)
               b(1) = ( -1.0000 -1.0000  1.0000 )  
               b(2) = (  1.0000  1.0000  1.0000 )  
               b(3) = ( -1.0000  1.0000 -1.0000 )  


     Atoms inside the unit cell: 

     Cartesian axes

     site n.  atom      mass           positions (alat units)
        1     Si  28.0855   tau(    1) = (    0.00000    0.00000    0.00000  )
        2     Si  28.0855   tau(    2) = (    0.25000    0.25000    0.25000  )

     Computing dynamical matrix for 
                    q = (   0.0000000   0.0000000   0.0000000 )

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


     G cutoff =  217.0756  (    846 G-vectors)     FFT grid: ( 24, 24, 24)
     number of k points=     2
                       cart. coord. in units 2pi/alat
        k(    1) = (  -0.2500000   0.2500000   0.2500000), wk =   0.2500000
        k(    2) = (   0.2500000  -0.2500000   0.7500000), wk =   0.7500000

     PseudoPot. # 1 for Si read from file:
     ./Si.rel-pbe-rrkj.UPF
     MD5 check sum: ca11b4d55ae68281b492616f935c6016
     Pseudo is Norm-conserving, Zval =  4.0
     Generated by new atomic code, or converted to UPF format
     Using radial grid of 1141 points,  3 beta functions with: 
                l(1) =   0
                l(2) =   1
                l(3) =   1

     Mode symmetry, O_h (m-3m)  point group:


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


     Atomic displacements:
     There are   2 irreducible representations

     Representation     1      3 modes -T_2g G_25' G_5+  To be done

     Representation     2      3 modes -T_1u G_15  G_4-  To be done



     Alpha used in Ewald sum =   0.8000
     PHONON       :     0.19s CPU         0.21s WALL


     Electric Fields Calculation

      iter #   1 total cpu time :     0.8 secs   av.it.:   5.8
      thresh= 1.000E-02 alpha_mix =  0.700 |ddv_scf|^2 =  4.790E-07

      iter #   2 total cpu time :     1.0 secs   av.it.:   9.3
      thresh= 6.921E-05 alpha_mix =  0.700 |ddv_scf|^2 =  4.014E-08

      iter #   3 total cpu time :     1.3 secs   av.it.:   9.3
      thresh= 2.003E-05 alpha_mix =  0.700 |ddv_scf|^2 =  3.789E-09

      iter #   4 total cpu time :     1.6 secs   av.it.:   9.3
      thresh= 6.156E-06 alpha_mix =  0.700 |ddv_scf|^2 =  1.385E-11

      iter #   5 total cpu time :     1.9 secs   av.it.:   9.3
      thresh= 3.721E-07 alpha_mix =  0.700 |ddv_scf|^2 =  2.413E-14

      iter #   6 total cpu time :     2.1 secs   av.it.:   8.8
      thresh= 1.553E-08 alpha_mix =  0.700 |ddv_scf|^2 =  1.437E-15

      iter #   7 total cpu time :     2.4 secs   av.it.:   9.3
      thresh= 3.790E-09 alpha_mix =  0.700 |ddv_scf|^2 =  3.975E-18

     End of electric fields calculation

          Dielectric constant in cartesian axis 

          (      23.239746952       0.000000000       0.000000000 )
          (       0.000000000      23.239746952      -0.000000000 )
          (       0.000000000      -0.000000000      23.239746952 )

          Effective charges (d Force / dE) in cartesian axis

           atom      1   Si 
      Ex  (       -1.07989        0.00000        0.00000 )
      Ey  (        0.00000       -1.07989       -0.00000 )
      Ez  (        0.00000       -0.00000       -1.07989 )
           atom      2   Si 
      Ex  (       -1.07989        0.00000        0.00000 )
      Ey  (        0.00000       -1.07989       -0.00000 )
      Ez  (        0.00000       -0.00000       -1.07989 )


     Representation #  1 modes #   1  2  3

     Self-consistent Calculation

      iter #   1 total cpu time :     2.7 secs   av.it.:   5.0
      thresh= 1.000E-02 alpha_mix =  0.700 |ddv_scf|^2 =  1.101E-07

      iter #   2 total cpu time :     3.0 secs   av.it.:   9.8
      thresh= 3.318E-05 alpha_mix =  0.700 |ddv_scf|^2 =  2.395E-09

      iter #   3 total cpu time :     3.3 secs   av.it.:   9.5
      thresh= 4.894E-06 alpha_mix =  0.700 |ddv_scf|^2 =  1.570E-10

      iter #   4 total cpu time :     3.6 secs   av.it.:   8.8
      thresh= 1.253E-06 alpha_mix =  0.700 |ddv_scf|^2 =  4.297E-14

      iter #   5 total cpu time :     3.9 secs   av.it.:   9.5
      thresh= 2.073E-08 alpha_mix =  0.700 |ddv_scf|^2 =  1.672E-15

      iter #   6 total cpu time :     4.2 secs   av.it.:   9.5
      thresh= 4.090E-09 alpha_mix =  0.700 |ddv_scf|^2 =  2.356E-17

     End of self-consistent calculation

     Convergence has been achieved 


     Representation #  2 modes #   4  5  6

     Self-consistent Calculation

      iter #   1 total cpu time :     4.5 secs   av.it.:   4.8
      thresh= 1.000E-02 alpha_mix =  0.700 |ddv_scf|^2 =  7.844E-08

      iter #   2 total cpu time :     4.8 secs   av.it.:   9.7
      thresh= 2.801E-05 alpha_mix =  0.700 |ddv_scf|^2 =  3.738E-09

      iter #   3 total cpu time :     5.1 secs   av.it.:   9.5
      thresh= 6.114E-06 alpha_mix =  0.700 |ddv_scf|^2 =  1.795E-10

      iter #   4 total cpu time :     5.4 secs   av.it.:   8.7
      thresh= 1.340E-06 alpha_mix =  0.700 |ddv_scf|^2 =  8.406E-14

      iter #   5 total cpu time :     5.7 secs   av.it.:   9.3
      thresh= 2.899E-08 alpha_mix =  0.700 |ddv_scf|^2 =  1.328E-15

      iter #   6 total cpu time :     6.0 secs   av.it.:   9.5
      thresh= 3.645E-09 alpha_mix =  0.700 |ddv_scf|^2 =  2.275E-17

     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 

          (      23.239746952       0.000000000       0.000000000 )
          (       0.000000000      23.239746952      -0.000000000 )
          (       0.000000000      -0.000000000      23.239746952 )

          Effective charges (d Force / dE) in cartesian axis

           atom      1   Si 
      Ex  (       -1.07989        0.00000        0.00000 )
      Ey  (        0.00000       -1.07989       -0.00000 )
      Ez  (        0.00000       -0.00000       -1.07989 )
           atom      2   Si 
      Ex  (       -1.07989        0.00000        0.00000 )
      Ey  (        0.00000       -1.07989       -0.00000 )
      Ez  (        0.00000       -0.00000       -1.07989 )

     Diagonalizing the dynamical matrix

     q = (    0.000000000   0.000000000   0.000000000 ) 

 **************************************************************************
     freq (    1) =       0.307301 [THz] =      10.250448 [cm-1]
     freq (    2) =       0.307301 [THz] =      10.250448 [cm-1]
     freq (    3) =       0.307301 [THz] =      10.250448 [cm-1]
     freq (    4) =      15.082888 [THz] =     503.111001 [cm-1]
     freq (    5) =      15.082888 [THz] =     503.111001 [cm-1]
     freq (    6) =      15.082888 [THz] =     503.111001 [cm-1]
 **************************************************************************

     Mode symmetry, O_h (m-3m)  point group:

     freq (  1 -  3) =         10.3  [cm-1]   --> T_1u G_15  G_4- I  
     freq (  4 -  6) =        503.1  [cm-1]   --> T_2g G_25' G_5+ R  

     PHONON       :     5.28s CPU         6.00s WALL

     INITIALIZATION: 
     phq_setup    :      0.01s CPU      0.01s WALL (       1 calls)
     phq_init     :      0.03s CPU      0.03s WALL (       1 calls)

     phq_init     :      0.03s CPU      0.03s WALL (       1 calls)
     init_vloc    :      0.00s CPU      0.00s WALL (       1 calls)
     init_us_1    :      0.01s CPU      0.02s WALL (       1 calls)

     DIELECTRIC CONSTANT AND EFFECTIVE CHARGES:
     solve_e      :      1.92s CPU      2.21s WALL (       1 calls)
     dielec       :      0.00s CPU      0.00s WALL (       1 calls)
     zstar_eu     :      0.04s CPU      0.05s WALL (       1 calls)

     DYNAMICAL MATRIX:
     dynmat0      :      0.01s CPU      0.01s WALL (       1 calls)
     phqscf       :      3.13s CPU      3.52s WALL (       1 calls)
     dynmatrix    :      0.01s CPU      0.01s WALL (       1 calls)

     phqscf       :      3.13s CPU      3.52s WALL (       1 calls)
     solve_linter :      3.12s CPU      3.51s WALL (       2 calls)
     drhodv       :      0.00s CPU      0.01s WALL (       2 calls)

     dynmat0      :      0.01s CPU      0.01s WALL (       1 calls)
     dynmat_us    :      0.01s CPU      0.01s WALL (       1 calls)
     d2ionq       :      0.00s CPU      0.00s WALL (       1 calls)

     dynmat_us    :      0.01s CPU      0.01s WALL (       1 calls)

     phqscf       :      3.13s CPU      3.52s WALL (       1 calls)
     solve_linter :      3.12s CPU      3.51s WALL (       2 calls)

     solve_linter :      3.12s CPU      3.51s WALL (       2 calls)
     dvqpsi_us    :      0.07s CPU      0.08s WALL (      24 calls)
     ortho        :      0.02s CPU      0.02s WALL (     120 calls)
     cgsolve      :      3.05s CPU      3.49s WALL (     120 calls)
     incdrhoscf   :      0.23s CPU      0.29s WALL (     114 calls)
     vpsifft      :      0.14s CPU      0.15s WALL (      60 calls)
     dv_of_drho   :      0.08s CPU      0.18s WALL (      57 calls)
     mix_pot      :      0.02s CPU      0.02s WALL (      19 calls)
     psymdvscf    :      0.96s CPU      1.00s WALL (      12 calls)

     dvqpsi_us    :      0.07s CPU      0.08s WALL (      24 calls)
     dvqpsi_us_on :      0.01s CPU      0.01s WALL (      24 calls)

     cgsolve      :      3.05s CPU      3.49s WALL (     120 calls)
     ch_psi       :      2.96s CPU      3.42s WALL (    1235 calls)

     ch_psi       :      2.96s CPU      3.42s WALL (    1235 calls)
     h_psi        :      2.74s CPU      3.12s WALL (    1235 calls)
     last         :      0.22s CPU      0.29s WALL (    1235 calls)

     h_psi        :      2.74s CPU      3.12s WALL (    1235 calls)
     add_vuspsi   :      0.09s CPU      0.10s WALL (    1235 calls)

     incdrhoscf   :      0.23s CPU      0.29s WALL (     114 calls)


      General routines
     calbec       :      0.21s CPU      0.25s WALL (    2544 calls)
     fft          :      0.08s CPU      0.17s WALL (     644 calls)
     ffts         :      0.00s CPU      0.00s WALL (      36 calls)
     fftw         :      2.72s CPU      3.10s WALL (   43784 calls)
     davcio       :      0.01s CPU      0.02s WALL (     566 calls)
     write_rec    :      0.02s CPU      0.04s WALL (      21 calls)


     PHONON       :     5.28s CPU         6.00s WALL


   This run was terminated on:  16:28:16   7Dec2016            

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