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
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