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 Scuola Normale Superiore Phone: +39/050-509876, Fax:-563513 Piazza dei Cavalieri 7 I-56126 Pisa, Italy
