[Pw_forum] PBE usoft Mg ?

[Paolo Giannozzi]

On Monday 03 April 2006 15:06, H.S.Domingos wrote:

> I would like to ask if anyone has used a PBE usoft potential for 
> Magnesium with PWSCF ?
>
> I have tried to find one and could not. Are there any impediments in
> the generation of a potential of this type for Mg ?

there are no impediments, but it is not a big deal, if you need a
2-electron PP: Mg is not that hard.  An ultrasoft PP may be needed
only if for some reason you need semicore electrons in Mg.

Paolo

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