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
