[Pw_forum] only one l state?

Dmitry Korotin dkorotin at gmail.com
Thu May 18 10:39:19 CEST 2006


Dear all,
This is citation from  the "Notes of pseudopotential generation" by
Paolo Giannozzi:
"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".

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)?

Thank you in advance,
Dmitry Korotin.



More information about the users mailing list