On Jan 2, 2013, at 8:06 , Iwan Darmadi wrote: > 1) Why occupation of 3d in the UPF is 1, not 2 instead (according > to Ti electron conf.) ?
because the ground-state electronic configuration is not the only one that can be used to generate a pseudopotential. One can use excited or ionic configurations as well. > 2) In case I want to insert ion Ti4+ into my crystal system, how > could I assure > that the Ti pseudopotential is in 4+ ion state, not 3+ state ? you cannot. The Ti pseudoatom will have the electronic configuration it likes, which may or may not be the one you like 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
