[Pw_forum] In pseudopotential with 4d electrons as valance

[Stefano de Gironcoli]

I think that for 4d electrons in In you could take a rather large 
ultrasoft radius as the nearest neighbhor distance will be set by s
and p valence orbitals. So I'm surprised you need 60 Ry for them.
what are your norm conserving and US radii ?
stefano


On Mon, 30 Oct 2006, e kb wrote:
> Dear users,
>  Finally I generated an ultrasoft pseudopotential for Indium wihch treats 4d electrons as valance by using atomic code.
>  But due to 4d, the required energy cutoff for wavefunctions is high, at least for my computational sources, 60 Ryd.
>  It is claimed that in VASP, there exists a potential with the same treatment, 4d as valance, and requires 16.2 Ryd.
>  (J. Furthmuller et. al., Phys. Rev. B, 72, 205106 (2005)).
>
>  I wonder if they are using a different method than ld1 and if it is so, is it possible to learn this method and implement it in ld1?
>  If that is the case I would like to contribute.
>  Thanks in advance,
>  Emine Kucukbenli
>
>
>
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