
     Program PHONON v.6.0 (svn rev. 13188M) starts on  7Dec2016 at 13:43:28 

     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/carbon.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         115      40     15                 1641      351      82
     Max         117      41     16                 1642      354      83
     Sum         463     163     61                 6567     1411     331


     Check: negative/imaginary core charge=   -0.000005    0.000000

     Calculation of q =    0.0000000   0.0000000   0.0000000

     phonons of C at Gamma                                                      

     bravais-lattice index     =            2
     lattice parameter (alat)  =       6.6800  a.u.
     unit-cell volume          =      74.5194 (a.u.)^3
     number of atoms/cell      =            2
     number of atomic types    =            1
     kinetic-energy cut-off    =      27.0000  Ry
     charge density cut-off    =     300.0000  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)=    6.68000  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     C   12.0107   tau(    1) = (    0.00000    0.00000    0.00000  )
        2     C   12.0107   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 =  339.0896  (   1642 G-vectors)     FFT grid: ( 32, 32, 32)
     G cutoff =  122.0722  (    354 G-vectors)  smooth grid: ( 15, 15, 15)
     number of k points=    10
                       cart. coord. in units 2pi/alat
        k(    1) = (  -0.1250000   0.1250000   0.1250000), wk =   0.0625000
        k(    2) = (  -0.3750000   0.3750000  -0.1250000), wk =   0.1875000
        k(    3) = (   0.3750000  -0.3750000   0.6250000), wk =   0.1875000
        k(    4) = (   0.1250000  -0.1250000   0.3750000), wk =   0.1875000
        k(    5) = (  -0.1250000   0.6250000   0.1250000), wk =   0.1875000
        k(    6) = (   0.6250000  -0.1250000   0.8750000), wk =   0.3750000
        k(    7) = (   0.3750000   0.1250000   0.6250000), wk =   0.3750000
        k(    8) = (  -0.1250000  -0.8750000   0.1250000), wk =   0.1875000
        k(    9) = (  -0.3750000   0.3750000   0.3750000), wk =   0.0625000
        k(   10) = (   0.3750000  -0.3750000   1.1250000), wk =   0.1875000

     PseudoPot. # 1 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, 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 =   2.8000
     PHONON       :     0.63s CPU         0.79s WALL


     Electric Fields Calculation

      iter #   1 total cpu time :     1.4 secs   av.it.:   6.4
      thresh= 1.000E-02 alpha_mix =  0.700 |ddv_scf|^2 =  1.420E-08

      iter #   2 total cpu time :     1.8 secs   av.it.:  11.4
      thresh= 1.192E-05 alpha_mix =  0.700 |ddv_scf|^2 =  1.973E-10

      iter #   3 total cpu time :     2.2 secs   av.it.:  11.4
      thresh= 1.404E-06 alpha_mix =  0.700 |ddv_scf|^2 =  8.268E-12

      iter #   4 total cpu time :     2.7 secs   av.it.:  11.5
      thresh= 2.875E-07 alpha_mix =  0.700 |ddv_scf|^2 =  2.325E-14

      iter #   5 total cpu time :     3.1 secs   av.it.:  10.6
      thresh= 1.525E-08 alpha_mix =  0.700 |ddv_scf|^2 =  3.761E-17

     End of electric fields calculation

          Dielectric constant in cartesian axis 

          (       5.783111494      -0.000000000      -0.000000000 )
          (      -0.000000000       5.783111494       0.000000000 )
          (      -0.000000000       0.000000000       5.783111494 )

          Effective charges (d Force / dE) in cartesian axis

           atom      1   C  
      Ex  (        0.09278        0.00000        0.00000 )
      Ey  (        0.00000        0.09278        0.00000 )
      Ez  (        0.00000        0.00000        0.09278 )
           atom      2   C  
      Ex  (        0.09278       -0.00000       -0.00000 )
      Ey  (       -0.00000        0.09278        0.00000 )
      Ez  (       -0.00000        0.00000        0.09278 )


     Representation #  1 modes #   1  2  3

     Self-consistent Calculation

      iter #   1 total cpu time :     3.9 secs   av.it.:   7.1
      thresh= 1.000E-02 alpha_mix =  0.700 |ddv_scf|^2 =  2.352E-07

      iter #   2 total cpu time :     4.3 secs   av.it.:  11.6
      thresh= 4.849E-05 alpha_mix =  0.700 |ddv_scf|^2 =  1.973E-09

      iter #   3 total cpu time :     4.9 secs   av.it.:  11.4
      thresh= 4.442E-06 alpha_mix =  0.700 |ddv_scf|^2 =  2.080E-10

      iter #   4 total cpu time :     5.3 secs   av.it.:  11.2
      thresh= 1.442E-06 alpha_mix =  0.700 |ddv_scf|^2 =  4.915E-12

      iter #   5 total cpu time :     5.8 secs   av.it.:  10.5
      thresh= 2.217E-07 alpha_mix =  0.700 |ddv_scf|^2 =  1.250E-15

     End of self-consistent calculation

     Convergence has been achieved 


     Representation #  2 modes #   4  5  6

     Self-consistent Calculation

      iter #   1 total cpu time :     6.3 secs   av.it.:   7.1
      thresh= 1.000E-02 alpha_mix =  0.700 |ddv_scf|^2 =  1.376E-07

      iter #   2 total cpu time :     6.9 secs   av.it.:  11.5
      thresh= 3.710E-05 alpha_mix =  0.700 |ddv_scf|^2 =  1.662E-09

      iter #   3 total cpu time :     7.4 secs   av.it.:  11.4
      thresh= 4.077E-06 alpha_mix =  0.700 |ddv_scf|^2 =  2.496E-10

      iter #   4 total cpu time :     8.1 secs   av.it.:  11.1
      thresh= 1.580E-06 alpha_mix =  0.700 |ddv_scf|^2 =  5.950E-12

      iter #   5 total cpu time :     8.7 secs   av.it.:  10.6
      thresh= 2.439E-07 alpha_mix =  0.700 |ddv_scf|^2 =  5.790E-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 

          (       5.783111494      -0.000000000      -0.000000000 )
          (      -0.000000000       5.783111494       0.000000000 )
          (      -0.000000000       0.000000000       5.783111494 )

          Effective charges (d Force / dE) in cartesian axis

           atom      1   C  
      Ex  (        0.09278        0.00000        0.00000 )
      Ey  (        0.00000        0.09278        0.00000 )
      Ez  (        0.00000        0.00000        0.09278 )
           atom      2   C  
      Ex  (        0.09278       -0.00000       -0.00000 )
      Ey  (       -0.00000        0.09278        0.00000 )
      Ez  (       -0.00000        0.00000        0.09278 )

          Effective charges (d P / du) in cartesian axis 

           atom      1   C  
      Px  (        0.09274        0.00000       -0.00000 )
      Py  (        0.00000        0.09274        0.00000 )
      Pz  (       -0.00000       -0.00000        0.09274 )
           atom      2   C  
      Px  (        0.09274        0.00000        0.00000 )
      Py  (        0.00000        0.09274       -0.00000 )
      Pz  (        0.00000       -0.00000        0.09274 )

     Diagonalizing the dynamical matrix

     q = (    0.000000000   0.000000000   0.000000000 ) 

 **************************************************************************
     freq (    1) =       0.142712 [THz] =       4.760366 [cm-1]
     freq (    2) =       0.142712 [THz] =       4.760366 [cm-1]
     freq (    3) =       0.142712 [THz] =       4.760366 [cm-1]
     freq (    4) =      39.216107 [THz] =    1308.108514 [cm-1]
     freq (    5) =      39.216107 [THz] =    1308.108514 [cm-1]
     freq (    6) =      39.216107 [THz] =    1308.108514 [cm-1]
 **************************************************************************

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

     freq (  1 -  3) =          4.8  [cm-1]   --> T_1u G_15  G_4- I  
     freq (  4 -  6) =       1308.1  [cm-1]   --> T_2g G_25' G_5+ R  

     PHONON       :     6.64s CPU         8.76s WALL

     INITIALIZATION: 
     phq_setup    :      0.00s CPU      0.01s WALL (       1 calls)
     phq_init     :      0.24s CPU      0.30s WALL (       1 calls)

     phq_init     :      0.24s CPU      0.30s WALL (       1 calls)
     set_drhoc    :      0.12s CPU      0.13s WALL (       3 calls)
     init_vloc    :      0.00s CPU      0.00s WALL (       1 calls)
     init_us_1    :      0.06s CPU      0.10s WALL (       1 calls)
     newd         :      0.00s CPU      0.00s WALL (       1 calls)
     dvanqq       :      0.02s CPU      0.03s WALL (       1 calls)
     drho         :      0.03s CPU      0.03s WALL (       1 calls)
     cmpt_qdipol  :      0.00s CPU      0.00s WALL (       1 calls)

     DIELECTRIC CONSTANT AND EFFECTIVE CHARGES:
     solve_e      :      1.73s CPU      2.27s WALL (       1 calls)
     dielec       :      0.00s CPU      0.00s WALL (       1 calls)
     zstar_eu     :      0.27s CPU      0.35s WALL (       1 calls)

     DYNAMICAL MATRIX:
     dynmat0      :      0.10s CPU      0.13s WALL (       1 calls)
     phqscf       :      4.00s CPU      5.32s WALL (       1 calls)
     dynmatrix    :      0.00s CPU      0.01s WALL (       1 calls)

     phqscf       :      4.00s CPU      5.32s WALL (       1 calls)
     solve_linter :      3.91s CPU      5.20s WALL (       2 calls)
     drhodv       :      0.00s CPU      0.01s WALL (       2 calls)
     add_zstar_ue :      0.00s CPU      0.00s WALL (       2 calls)
     add_zstar_us :      0.08s CPU      0.11s WALL (       2 calls)

     dynmat0      :      0.10s CPU      0.13s WALL (       1 calls)
     dynmat_us    :      0.01s CPU      0.01s WALL (       1 calls)
     d2ionq       :      0.00s CPU      0.00s WALL (       1 calls)
     dynmatcc     :      0.09s CPU      0.11s WALL (       1 calls)

     dynmat_us    :      0.01s CPU      0.01s WALL (       1 calls)
     addusdynmat  :      0.00s CPU      0.00s WALL (       1 calls)

     phqscf       :      4.00s CPU      5.32s WALL (       1 calls)
     solve_linter :      3.91s CPU      5.20s WALL (       2 calls)

     solve_linter :      3.91s CPU      5.20s WALL (       2 calls)
     dvqpsi_us    :      0.06s CPU      0.04s WALL (     120 calls)
     ortho        :      0.03s CPU      0.04s WALL (     480 calls)
     cgsolve      :      1.38s CPU      2.10s WALL (     480 calls)
     incdrhoscf   :      0.06s CPU      0.13s WALL (     480 calls)
     addusddens   :      0.05s CPU      0.07s WALL (      12 calls)
     vpsifft      :      0.03s CPU      0.04s WALL (     240 calls)
     dv_of_drho   :      0.02s CPU      0.03s WALL (      48 calls)
     mix_pot      :      0.04s CPU      0.06s WALL (      15 calls)
     psymdvscf    :      2.14s CPU      2.42s WALL (      10 calls)
     newdq        :      0.12s CPU      0.16s WALL (      15 calls)
     adddvscf     :      0.00s CPU      0.01s WALL (     360 calls)
     drhodvus     :      0.00s CPU      0.00s WALL (       2 calls)

     dvqpsi_us    :      0.06s CPU      0.04s WALL (     120 calls)
     dvqpsi_us_on :      0.02s CPU      0.02s WALL (     120 calls)

     cgsolve      :      1.38s CPU      2.10s WALL (     480 calls)
     ch_psi       :      1.28s CPU      1.92s WALL (    6179 calls)

     ch_psi       :      1.28s CPU      1.92s WALL (    6179 calls)
     h_psi        :      0.90s CPU      1.36s WALL (    6179 calls)
     last         :      0.28s CPU      0.44s WALL (    6179 calls)

     h_psi        :      0.90s CPU      1.36s WALL (    6179 calls)
     add_vuspsi   :      0.04s CPU      0.08s WALL (    6179 calls)

     incdrhoscf   :      0.06s CPU      0.13s WALL (     480 calls)
     addusdbec    :      0.01s CPU      0.02s WALL (     540 calls)

     drhodvus     :      0.00s CPU      0.00s WALL (       2 calls)

      General routines
     calbec       :      0.31s CPU      0.46s WALL (   16658 calls)
     fft          :      0.08s CPU      0.13s WALL (     441 calls)
     ffts         :      0.00s CPU      0.00s WALL (     238 calls)
     fftw         :      0.63s CPU      0.98s WALL (   51604 calls)
     davcio       :      0.02s CPU      0.04s WALL (    3052 calls)
     write_rec    :      0.02s CPU      0.03s WALL (      17 calls)


     PHONON       :     6.64s CPU         8.76s WALL


   This run was terminated on:  13:43:37   7Dec2016            

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