[Q-e-developers] HGH + PWSCF?

[Paolo Giannozzi]

Hi  David

HGH pseudopotentials are not currently supported, but it should be
quite straightforward to write a converter to the numerical format
used by PWSCF. I heard a number of rumors about HGH PPs:
people saying that they tried and didn't succeed, other claiming
that HGH has to be used in analytical form and not converted
to a numerical one. I don't think this is true and I had planned to
have a look, but I cannot guarantee that any progress will be made
in the short run

Paolo
> We are doing something with spin-orbit interactions and my student
> would like to use HGH potentials (that already exist with spin-orbit
> difference potentials available for many elements) in PWSCF if
> possible.  He told me he searched around a bit and could not find
> any database of HGH potentials that are PWSCF-readable, or any tools
> for doing the conversion.
>
> Are you aware of anything?
>
> If not, perhaps he can generate what he needs from the Atomic code,
> with a bit more work...
>
> David

---
Paolo Giannozzi, Dept of Physics, University of Udine
via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222