
     Program PHONON v.6.3 starts on 29Aug2018 at 15:22: 4 

     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);
         "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
          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     1 processors

     MPI processes distributed on     1 nodes

     Reading data from directory:
     ./si.save/

     IMPORTANT: XC functional enforced from input :
     Exchange-correlation      = PZ ( 1  1  0  0 0 0)
     Any further DFT definition will be discarded
     Please, verify this is what you really want


     G-vector sticks info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Sum         583     583    187                 9257     9257    1639



     Dynamical matrices for ( 1, 1, 1)  uniform grid of q-points
     (   1 q-points):
       N         xq(1)         xq(2)         xq(3) 
       1   0.000000000   0.000000000   0.000000000

     Calculation of q =    0.0000000   0.0000000   0.0000000

     --                                                                         

     bravais-lattice index     =            2
     lattice parameter (alat)  =      10.2620  a.u.
     unit-cell volume          =     270.1693 (a.u.)^3
     number of atoms/cell      =            2
     number of atomic types    =            1
     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      = PZ ( 1  1  0  0 0 0)


     celldm(1)=   10.26200  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 =  426.7999  (   9257 G-vectors)     FFT grid: ( 32, 32, 32)
     number of k points=    16

     PseudoPot. # 1 for Si read from file:
     ./Si.pz-vbc.UPF
     MD5 check sum: 6dfa03ddd5817404712e03e4d12deb78
     Pseudo is Norm-conserving, Zval =  4.0
     Generated by new atomic code, or converted to UPF format
     Using radial grid of  431 points,  2 beta functions with: 
                l(1) =   0
                l(2) =   1

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


     Electric field:
     Dielectric constant
     Born effective charges in two ways 


     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 =   1.7000
     PHONON       :      0.26s CPU      0.18s WALL


     Electric Fields Calculation

      iter #   1 total cpu time :     3.3 secs   av.it.:   5.9
      thresh= 1.000E-02 alpha_mix =  0.700 |ddv_scf|^2 =  2.228E-07

      iter #   2 total cpu time :     4.8 secs   av.it.:  10.2
      thresh= 4.720E-05 alpha_mix =  0.700 |ddv_scf|^2 =  8.855E-09

      iter #   3 total cpu time :     6.4 secs   av.it.:  10.2
      thresh= 9.410E-06 alpha_mix =  0.700 |ddv_scf|^2 =  1.110E-10

      iter #   4 total cpu time :     7.9 secs   av.it.:  10.5
      thresh= 1.054E-06 alpha_mix =  0.700 |ddv_scf|^2 =  5.187E-13

      iter #   5 total cpu time :     9.4 secs   av.it.:   9.8
      thresh= 7.202E-08 alpha_mix =  0.700 |ddv_scf|^2 =  3.863E-16

     End of electric fields calculation

          Dielectric constant in cartesian axis 

          (      16.482444816      -0.000000000      -0.000000000 )
          (      -0.000000000      16.482444816       0.000000000 )
          (      -0.000000000       0.000000000      16.482444816 )

          Effective charges (d Force / dE) in cartesian axis

           atom      1   Si 
      Ex  (       -0.31904       -0.00000       -0.00000 )
      Ey  (       -0.00000       -0.31904       -0.00000 )
      Ez  (       -0.00000       -0.00000       -0.31904 )
           atom      2   Si 
      Ex  (       -0.31904       -0.00000       -0.00000 )
      Ey  (       -0.00000       -0.31904        0.00000 )
      Ez  (       -0.00000        0.00000       -0.31904 )


     Representation #  1 modes #   1  2  3

     Self-consistent Calculation

      iter #   1 total cpu time :    10.7 secs   av.it.:   5.0
      thresh= 1.000E-02 alpha_mix =  0.700 |ddv_scf|^2 =  4.624E-08

      iter #   2 total cpu time :    12.2 secs   av.it.:  10.2
      thresh= 2.150E-05 alpha_mix =  0.700 |ddv_scf|^2 =  8.400E-10

      iter #   3 total cpu time :    13.7 secs   av.it.:  10.2
      thresh= 2.898E-06 alpha_mix =  0.700 |ddv_scf|^2 =  1.052E-11

      iter #   4 total cpu time :    15.2 secs   av.it.:  10.1
      thresh= 3.244E-07 alpha_mix =  0.700 |ddv_scf|^2 =  8.596E-15

     End of self-consistent calculation

     Convergence has been achieved 


     Representation #  2 modes #   4  5  6

     Self-consistent Calculation

      iter #   1 total cpu time :    16.1 secs   av.it.:   5.1
      thresh= 1.000E-02 alpha_mix =  0.700 |ddv_scf|^2 =  3.308E-08

      iter #   2 total cpu time :    17.7 secs   av.it.:  10.5
      thresh= 1.819E-05 alpha_mix =  0.700 |ddv_scf|^2 =  1.269E-09

      iter #   3 total cpu time :    19.2 secs   av.it.:  10.5
      thresh= 3.563E-06 alpha_mix =  0.700 |ddv_scf|^2 =  1.343E-11

      iter #   4 total cpu time :    20.7 secs   av.it.:  10.4
      thresh= 3.664E-07 alpha_mix =  0.700 |ddv_scf|^2 =  2.901E-14

      iter #   5 total cpu time :    22.3 secs   av.it.:  10.8
      thresh= 1.703E-08 alpha_mix =  0.700 |ddv_scf|^2 =  3.243E-16

     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 

          (      16.482444816      -0.000000000      -0.000000000 )
          (      -0.000000000      16.482444816       0.000000000 )
          (      -0.000000000       0.000000000      16.482444816 )

          Effective charges (d Force / dE) in cartesian axis

           atom      1   Si 
      Ex  (       -0.31904       -0.00000       -0.00000 )
      Ey  (       -0.00000       -0.31904       -0.00000 )
      Ez  (       -0.00000       -0.00000       -0.31904 )
           atom      2   Si 
      Ex  (       -0.31904       -0.00000       -0.00000 )
      Ey  (       -0.00000       -0.31904        0.00000 )
      Ez  (       -0.00000        0.00000       -0.31904 )

          Effective charges (d P / du) in cartesian axis 

           atom      1   Si 
      Px  (       -0.31904        0.00000       -0.00000 )
      Py  (        0.00000       -0.31904       -0.00000 )
      Pz  (        0.00000        0.00000       -0.31904 )
           atom      2   Si 
      Px  (       -0.31904        0.00000       -0.00000 )
      Py  (        0.00000       -0.31904        0.00000 )
      Pz  (       -0.00000        0.00000       -0.31904 )

     Diagonalizing the dynamical matrix

     q = (    0.000000000   0.000000000   0.000000000 ) 

 **************************************************************************
     freq (    1) =      -0.100929 [THz] =      -3.366644 [cm-1]
     freq (    2) =      -0.100929 [THz] =      -3.366644 [cm-1]
     freq (    3) =      -0.100929 [THz] =      -3.366644 [cm-1]
     freq (    4) =      15.071845 [THz] =     502.742619 [cm-1]
     freq (    5) =      15.071845 [THz] =     502.742619 [cm-1]
     freq (    6) =      15.071845 [THz] =     502.742619 [cm-1]
 **************************************************************************

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

     freq (  1 -  3) =         -3.4  [cm-1]   --> T_1u G_15  G_4- I  
     freq (  4 -  6) =        502.7  [cm-1]   --> T_2g G_25' G_5+ R  

     PHONON       :     41.49s CPU     22.29s WALL

     INITIALIZATION: 
     phq_setup    :      0.01s CPU      0.01s WALL (       1 calls)
     phq_init     :      0.13s CPU      0.09s WALL (       1 calls)

     phq_init     :      0.13s CPU      0.09s WALL (       1 calls)
     init_vloc    :      0.00s CPU      0.00s WALL (       1 calls)
     init_us_1    :      0.01s CPU      0.01s WALL (       1 calls)

     DIELECTRIC CONSTANT AND EFFECTIVE CHARGES:
     solve_e      :     17.07s CPU      9.18s WALL (       1 calls)
     dielec       :      0.00s CPU      0.00s WALL (       1 calls)
     zstar_eu     :      0.54s CPU      0.36s WALL (       1 calls)

     DYNAMICAL MATRIX:
     dynmat0      :      0.05s CPU      0.05s WALL (       1 calls)
     phqscf       :     23.61s CPU     12.56s WALL (       1 calls)
     dynmatrix    :      0.00s CPU      0.00s WALL (       1 calls)

     phqscf       :     23.61s CPU     12.56s WALL (       1 calls)
     solve_linter :     23.58s CPU     12.52s WALL (       2 calls)
     drhodv       :      0.02s CPU      0.02s WALL (       2 calls)
     add_zstar_ue :      0.01s CPU      0.01s WALL (       2 calls)

     dynmat0      :      0.05s CPU      0.05s WALL (       1 calls)
     dynmat_us    :      0.04s CPU      0.04s WALL (       1 calls)
     d2ionq       :      0.01s CPU      0.01s WALL (       1 calls)

     dynmat_us    :      0.04s CPU      0.04s WALL (       1 calls)

     phqscf       :     23.61s CPU     12.56s WALL (       1 calls)
     solve_linter :     23.58s CPU     12.52s WALL (       2 calls)

     solve_linter :     23.58s CPU     12.52s WALL (       2 calls)
     dvqpsi_us    :      1.08s CPU      0.62s WALL (     192 calls)
     ortho        :      0.05s CPU      0.03s WALL (     720 calls)
     cgsolve      :     32.73s CPU     17.34s WALL (     720 calls)
     incdrhoscf   :      2.62s CPU      1.41s WALL (     672 calls)
     vpsifft      :      1.32s CPU      0.69s WALL (     336 calls)
     dv_of_drho   :      0.04s CPU      0.05s WALL (      42 calls)
     mix_pot      :      0.03s CPU      0.05s WALL (      14 calls)
     psymdvscf    :      1.53s CPU      0.90s WALL (       9 calls)

     dvqpsi_us    :      1.08s CPU      0.62s WALL (     192 calls)
     dvqpsi_us_on :      0.15s CPU      0.12s WALL (     192 calls)

     cgsolve      :     32.73s CPU     17.34s WALL (     720 calls)
     ch_psi       :     31.45s CPU     16.51s WALL (    8076 calls)

     ch_psi       :     31.45s CPU     16.51s WALL (    8076 calls)
     h_psi        :     30.31s CPU     15.90s WALL (    8076 calls)
     last         :      1.00s CPU      0.53s WALL (    8076 calls)

     h_psi        :     30.31s CPU     15.90s WALL (    8076 calls)
     add_vuspsi   :      0.34s CPU      0.18s WALL (    8076 calls)

     incdrhoscf   :      2.62s CPU      1.41s WALL (     672 calls)


      General routines
     calbec       :      0.82s CPU      0.44s WALL (   16744 calls)
     fft          :      0.04s CPU      0.05s WALL (     131 calls)
     ffts         :      0.14s CPU      0.08s WALL (     204 calls)
     fftw         :     31.45s CPU     16.53s WALL (   69974 calls)
     davcio       :      0.10s CPU      0.09s WALL (    3226 calls)
     write_rec    :      0.02s CPU      0.02s WALL (      16 calls)


     PHONON       :     41.49s CPU     22.29s WALL


   This run was terminated on:  15:22:26  29Aug2018            

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