Dear prof. Giannozzi, thank you very much for your comments. The pseudo is indeed used in 3+ state and I didn't encounter any problems during the calculation.
I would like to add that the pseudopotential in the PSlibrary works perfectly and I was mainly motivated to produce a new pseudopotential by my wish to deepen my knowledge of pseudopotentials. Kind regards, Pietro Bonfa' On 11/09/12 12:01, Paolo Giannozzi wrote: > > On Nov 7, 2012, at 18:36 , Pietro Bonfa' wrote: > >> The US pseudopotetial works perfectly for all the configurations I >> tested except for the one with an additional electron i.e. 4s2 4p6 >> 4d2.0 >> 5s2.0 (the pseudo has semicore s and p in valence) where ghosts >> appear. > > negative ions are typically unbound with local or semilocal functionals > so some funny behavior will be present anyway > >> The logarithmic derivative looks good enough in the energy range ? 8 >> Ry but a (ghost?) spike appear for ~9 Ry in the p channel where the >> all >> electron log derivative is almost flat. [...] >> >> So the point is: as long as the pseudopotential is not used in 4d2.0 >> 5s2.0 configuration, is it safe to use it? > > I would say so. At sufficiently high energies the logaritmic > derivative of all > PPs differs anyway from the all-electron one. 9Ry is a rather large > energy > and I don't expect anything physically relevant to happen in that > range of > energies. Moreover Y is more likely to be in a 3+ state than in a -1 > state. > No warranty (as usual). > > P. > --- > Paolo Giannozzi, Dept of Chemistry&Physics&Environment, > Univ. Udine, via delle Scienze 208, 33100 Udine, Italy > Phone +39-0432-558216, fax +39-0432-558222 > > > > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum >
