[Pw_forum] Pw_forum Digest, Vol 33, Issue 32

[Alexis Amezaga]

Hi Lorenzo, thanks for reply. Sorry I didn't was very especific in my
request before, I need generate a PP with fractional charge in the core, is
it possible with esspreso or the only way is by combining two PP, using
virtual.x?


> >Someone can suggest me how can I generate a PseudoPotential with
> fractional
> >charge?
>

In the input file for ld1.x you can specify fractional occupations for the
> orbitals (you have to do it for the all-electron configuration, the pseudo
> configuration will follow).
>
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