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