[Pw_forum] Can QE5.01 do RAMAN with GGA?

[Paolo Giannozzi]

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.
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Paolo Giannozzi, Dept of Chemistry&Physics&Environment,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222