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 < [email protected]> 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 > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum >
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