[Pw_forum] only one l state?

[Dmitry Korotin]

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.