Dear All, I am confused about occupations in Ti pseudopotential (no matter it is pbe, blyp, or anything else). In the UPF file, it is written like this : nl pn? l?? occ????????????? 3S? 3? 0? 2.00????? 3P? 3? 1? 6.00????? 4S? 4? 0? 2.00????? 3D? 3? 2? 1.00?
Everyone knows that electron configuration of Ti is [Ar] 4s(2) 3d(2), so my questions are : 1) Why occupation of 3d in the UPF is 1, not 2 instead (according to Ti electron conf.) ? 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 ? Best regards, Iwan D. ? *** Iwan Darmadi ?Undergrad.Student - Department of Physics ?Universitas Indonesia -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130102/94ef7e5f/attachment.html
