[Pw_forum] Raman on DFT-false-metals

[Paolo Giannozzi]

On Aug 3, 2011, at 17:24 , Eduardo Ariel Menendez Proupin wrote:

> I would like to calculate a Raman spectrum with PHONON for an  
> insulator
> that is metallic in LDA and GGA. Is it possible to introduce easily  
> a scissors
> shift to open the gap and allow the Raman calculation?

it is possible, but it is not implemented right now

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