lp me figure out why the mapping is different in both cases?
Thank you,
Best regards,
Samuel Ponc?.
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Dear Suza,
out of curiosity, why do you need 20? (i.e., I presume, also the 10 d
electrons?).
Note that, btw, it's very difficult to get good norm-conserving
pseudopotentials that can work well for the same angular momentum
but different principal numbers (e.g. for 5s and 6s).
andidate
Department of Electrical Engineering, University of California - Riverside
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On Tue, Apr 23, 2013 at 10:36 AM, Suza W wrote:
> Hi Robert Hembree,
>
> Thank you very much for your kind reply.
> Unfortunately, none of the pseudopotentials that you mentioned will meet my
> need.
> I need a pseudopotential file with Z-valence 20 when the files you
> mentioned do have only
k=_id=
>
>
> ** **
>
> I hope this helps
>
> ** **
>
> Robert Hembree
>
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On Tue, 2013-04-23 at 03:56 -0400, Robert Hembree wrote:
> I suspect that the Ba.pbe-nsp-van.UPF pseudopotenial file will meet
> your needs.
it has 10 electrons in valence, not 20. I don't think there are
any PP's for Ba with 20 electrons in the PP library of QE. It
shouldn't be difficult to
/Angyan
Best regards,
Dario Rocca
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RL:
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4222, Australia
Tel:(61-7) 5552 8456
Fax:(61-7) 5552 8067
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