[Pw_forum] "nns"

[Mahmoud Payami]

Dear Paolo,

Thank you very much. I was looking for nodeless pseudo-orbitals for both 2S 
and 3S.
Best regards,
mahmoud




>
> On Nov 4, 2011, at 19:32 , Mahmoud Payami Shabestari wrote:
>
>>  If nns=1 for lowest s, nns=2 for lowest p, and so on; what values
>> assume nns for the corresponding next_to_lowest states?
>
> nns=2 for s, nns=3 for p, etc
>
> Note that there are some serious limitations in the current
> algorithm for multiple-channel pseudopotentials: all pseudo-orbitals
> are required to be nodeless, so you cannot generate a pseudopotential
> using the 2s and 3s bound states, for instance: 3s cannot be nodeless.
>
> P.
> ---
> Paolo Giannozzi, Dept of Chemistry&Physics&Environment,
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
>
>
>
>
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