On Nov 17, 2012, at 18:04 , Elias Albert wrote: > I was wondering though what type of post calculations could be done > if only the frequencies at the Gamma point are done?
not sure what you mean ... at Gamma point you may have a look at LO-TO splitting, IR-active frequencies and intensities, Raman-active modes (code dynmat.x). One coud also calculate nonresonant Raman corss sections P. --- Paolo Giannozzi, Dept of Chemistry&Physics&Environment, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
