On Dec 19, 2012, at 16:31 , Eduardo Ariel Menendez Proupin wrote: > Is there evidence that GGA is better than LDA for phonons and Raman ?
for phonon frequencies, I would expect GGA to give some improvement overall. For Raman cross section, I am afraid that the results one can get are so far from actual experimental quantities that it doesn't make much difference. In particular, I don't expect significant differences if the XC term is not really the correct one. 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
