[Pw_forum] "nns"

Paolo Giannozzi giannozz at democritos.it
Sat Nov 5 09:58:31 CET 2011

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.

Paolo Giannozzi, Dept of Chemistry&Physics&Environment,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222

More information about the users mailing list