[Pw_forum] ultrasoft pseudopotential for Mn

[Jess Kondor]

Paolo,

 There are indeed no original parameters for Mn in uspp-7.3.6 package (I
made a typo in my e-mail). I see PBE pseudo on pwscf web page generated by
you - do you have those parameters?

 regards,
   jess

On 6/26/07, Paolo Giannozzi <giannozz at nest.sns.it> wrote:
>
>
> On Jun 26, 2007, at 24:45 , Jess Kondor wrote:
>
> > Does anybody have an ultrasoft (LDA) pseudopotential for Mn?
> > I see only PBE pseudo on pwscf web page, but there are original
> > parameters (even in uspp-7.3.6 package).
>
> if there are original parameters, you can easily rebuild a
> pseudopotential
> with a different XC functional. It may not work, but it is easy.
>
> Paolo
> ---
> Paolo Giannozzi, Democritos and University of Udine, Italy
>
>
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-- 
=====================================
 Jess Kondor

PICYT, Av. Venustiano Carranza 2425-A,
 San Luis Potosí 78210, México

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