Thank you, that is very helpful. Cheers. Franco.
2014-05-14 2:44 GMT-03:00 Paolo Giannozzi <paolo.giannozzi at uniud.it>: > 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 > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- 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* -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140514/4c54783a/attachment.html
