If you are interested in the (nonresonant) Raman spectrum, all you need is q=0
P. On Tue, 2014-05-13 at 15:24 -0300, Franco Bonaf? wrote: > Dear QE users, > > > I'm interested in calculating the Raman spectra for a bulk material > using the PHonon package. I understand that I need to define a q-point > mesh that generates a Monkhorst-Pack grid to obtain the phonon > dispersions. > I'd like to know how to find the proper values of nq1, nq2, nq3 for > this purpose. Should it be carried out like a convergence test, until > the same result is found consistently? > Thanks to all. > > > Franco. > > > -- > Franco P. Bonaf? > MSc in Chemistry / PhD student > INFIQC :: CONICET > Department of Math & Physics > Facultad de Ciencias Qu?micas > Universidad Nacional de C?rdoba - Argentina > > > Phone: +54 351 5353853 > Mobile: +54 9 351 15 5472791 > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum -- Paolo Giannozzi, Dept. Chemistry&Physics&Environment, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
