[Pw_forum] only one l state?

[Paolo Giannozzi]

On Thursday 18 May 2006 10:39, Dmitry Korotin wrote:

> "if you generate a single projector PP using a configuration with
> semicore states in the valence, remember that for each l only the
> state with lowest n can be used to generate the PP, and that the state
> with same l and higher n MUST BE EMPTY".

this is actually no longer true, as long as you specify the correct
configuration for unscreening (detailed instructions in file INPUT_LD1)

> 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

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