[Pw_forum] Problem with raman calculations

[Paolo Giannozzi]

On Mar 16, 2010, at 19:24 , Merlin Meheut wrote:

> I have successfully computed Raman spectra with version 4.0.4 of  
> quantum
> espresso (with lraman=.true.), with PBE functional.
> With version 4.1.2, I have the following error message:
>
>      from phq_setup : error #         1
>      third order derivatives not implemented with GGA
>
> Have Raman calculation procedures changed between the two versions?

http://www.democritos.it/pipermail/pw_forum/2008-September/010123.html

P.
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Paolo Giannozzi, Dept of Physics, University of Udine
via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222