[Pw_forum] ultrasoft pseudopotential for Mn

[Jess Kondor]

Thank you, Paolo!

Jess

On 6/26/07, Paolo Giannozzi <giannozz at nest.sns.it> wrote:
>
>
> On Jun 26, 2007, at 16:41 , Jess Kondor wrote:
>
> > 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?
>
> http://www.fisica.uniud.it/~giannozz/public/mn.tar.gz . There is also
> a LDA PP that should have been generated with the same data by
> changing the XC functional. No warranty. Several people reported
> crappy results from Mn + LDA (for instance, badly underestimated
> lattice parameters in materials like MnAs)
>
> 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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