[QE-developers] Pseudopotential utilities

[Stefano de Gironcoli]

Hi Paolo,

I think interpolate.x is useful for building virtual atoms.

It is not a very common task so i'm not sure it works in all cases but 
it has its use.

stefano

On 20/04/20 08:51, Paolo Giannozzi wrote:
> Hi all
>
> I am moving the utilities for pseudopotential processing and 
> conversion from "upftools/" into the library of pseudopotential code, 
> currently under development.
> Has anybody any information about the status and usefulness of the 
> following codes?
> - interpolate.x
> - the UPF <=> CASINO converters
> - the HGH2QE converter
> Note that I am planning to remove support for old PP formats in QE and 
> to leave only converters.
>
> Paolo
> -- 
> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
>
>
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