[Pw_forum] question about the exchange correlation function
Paolo Giannozzi
giannozz at nest.sns.it
Wed Jan 5 12:45:18 CET 2005
On Wednesday 05 January 2005 07:36, Shaorui Sun wrote:
> In the pw calculation, Is it necessary to set the exchange-correlation
> function as same as that in the pseudopotential?
the xc functional IS forced to be the same as the one written in the
pseudopotential file(s), because one should use in the pw calculation
the same xc functional that was used to generate the pseudopotential(s).
If you want, you can edit the xc functional in the pseudopotential file(s),
at your own risk
Paolo
--
Paolo Giannozzi e-mail: giannozz at nest.sns.it
Scuola Normale Superiore Phone: +39/050-509876, Fax:-563513
Piazza dei Cavalieri 7 I-56126 Pisa, Italy
More information about the Pw_forum
mailing list