[Pw_forum] how to determine the symmetry of a given phonon mode in quantum espresso

[Mihiri Hewa bosthanthirige]

Dear Dr. Paulatto,
Thank you very much for your reply.

Mihiri Hewa Bosthanthirige,
PhD Candidate
Department of Physics & Astronomy
Clemson University.

On Sat, May 13, 2017 at 9:08 AM, Lorenzo Paulatto <
lorenzo.paulatto at impmc.upmc.fr> wrote:

> On Friday, 12 May 2017 23:44:33 CEST Mihiri Hewa bosthanthirige wrote:
>
> > Hi,
>
> > I am graduate student at Clemson university, currently working with
> Quantum
>
> > Espresso. I would like to know how to determine the symmetry of a given
>
> > phonon mode in quantum espresso.
>
>
>
> Hello,
>
> it is printed in the output of phonon at the end of the calculation, i.e.:
>
> ...
>
>     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) =       0.288469 [THz] =       9.622291 [cm-1]
>     freq (    2) =       1.229279 [THz] =      41.004338 [cm-1]
>     freq (    3) =       1.229279 [THz] =      41.004338 [cm-1]
>     freq (    4) =       9.638619 [THz] =     321.509736 [cm-1]
>     freq (    5) =       9.638619 [THz] =     321.509736 [cm-1]
>     freq (    6) =      11.086492 [THz] =     369.805576 [cm-1]
>     freq (    7) =      16.205929 [THz] =     540.571591 [cm-1]
>     freq (    8) =      16.205929 [THz] =     540.571591 [cm-1]
>     freq (    9) =      20.409359 [THz] =     680.782953 [cm-1]
> **************************************************************************
>
>
>     Mode symmetry, D_6h(6/mmm) point group:
>
>     freq (  1 -  1) =          9.6  [cm-1]   --> A_2u            I
>     freq (  2 -  3) =         41.0  [cm-1]   --> E_1u            I
>     freq (  4 -  5) =        321.5  [cm-1]   --> E_1u            I
>     freq (  6 -  6) =        369.8  [cm-1]   --> A_2u            I
>     freq (  7 -  8) =        540.6  [cm-1]   --> E_2g            R
>     freq (  9 -  9) =        680.8  [cm-1]   --> B_1g
>
>
>
> --
>
> Dr. Lorenzo Paulatto
>
> IdR @ IMPMC -- CNRS & Université Paris 6
>
> +33 (0)1 44 275 084 / skype: paulatz
>
> http://www.impmc.upmc.fr/~paulatto/
>
> 23-24/4é16 Boîte courrier 115,
>
> 4 place Jussieu 75252 Paris Cédex 05
>
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