[Pw_forum] question about the exchange correlation function

[Paolo Giannozzi]

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 
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