2006/5/18, Paolo Giannozzi <giannozz at nest.sns.it>: > > In the case of Pu we have to include in the valence semicore 6s states > > and 7s states too. Can it be done using more than one projector per > > s-channel (and for which one: 7s or 6s or both)? > > 6s plus an unbound state with energy not too far from 6s. > In principle one should use 6s and 7s but the code is presently > unable to deal with pseudo-states with nodes
You mean: 6s (occ=2)+unbound state + 7s(occ=2), or only: 6s (occ=2)+unbound state (but I want to generate ground state (not ionic))? Dmitry Korotin.
