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
