On Tue, Nov 12, 2019 at 8:10 PM John McFarland <[email protected]> wrote:
> Is there a way to find out from the ESPRESSO code if all pseudo potentials
> are norm-conserving?
>
from inside the code, just check the value of "okvan" after the first steps
of initialization ("setup"). okvan=.false. => all PP's are norm-conserving.
>From PP names: those that do not contain "rrkjus", "van, "vdb" or "paw" in
their name are as a rule norm-conserving.
>From the output: look for "Pseudo is" in the output file
Paolo
> For example, I would know if okvan is true then this isn't the case.
>
> Thanks,
>
> John McFarland
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--
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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