[Pw_forum] only one l state?

[Paolo Giannozzi]

On Thursday 18 May 2006 13:08, Dmitry Korotin wrote:

> > 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))?

don't confuse the reference configuration with the states you use
to generate the PP. You can start from the ground state (&input
namelist), use 6s + an unbound state to generate the PP for l=0
(&inputp namelist), unscreen with the ground state configuration
(&test namelist)

Paolo
-- 
Paolo Giannozzi             e-mail:  giannozz at nest.sns.it
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