[Pw_forum] H 0.75 pseudopotential

[Paolo Giannozzi]

On Jun 18, 2007, at 16:04 , 陳 少華 wrote:

> I want to create another In PP with fractionary charge.
> So I think maybe I could try it from fellow this
> successful example.Or you could tell me what is
> keypoint to create such  PP with fractionary charge.

there is no keypoint, actually. I just took a H pseudopotential
in the old analytical format and changed Z to 0.75, then converted
to the new format (it cannot be done in the new format because
it contains Vloc in numerical form). Of course one could produce
a real PP for a bogus atom with Z=0.75, but I don't think it is
worth the effort.

Paolo
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Paolo Giannozzi, Democritos and University of Udine, Italy