[Pw_forum] PBE usoft Mg ?

[Paolo Giannozzi]

On Monday 03 April 2006 19:38, H.S.Domingos wrote:

> Yes, so I will have to generate an Mg USP with PBE instead of Pw91.
> Does anyone have one already made and tested for MgO for example ?

as a quick and dirty fix, you can modify the exchange-correlation
functional that is hardcoded in the PP file: PBE and PW91 are not
that different. A better procedure would be to take the data used 
in the generation of the PW91 PP (available together with the PP)
and try to generate a new one with PBE

Paolo
--
Paolo Giannozzi             e-mail:  giannozz at nest.sns.it
Scuola Normale Superiore    Phone:   +39/050-509876, Fax:-563513 
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