Hello, the original results from S?derlind were obtained including both spin-orbit coupling and spin/orbital polarization, whereas you chose not to do so. In order to "reproduce" the results, you should make sure that you use the identical theoretical approach, otherwise you are comparing two things that are not comparable.
It is unclear to me why you refrained from using spin-orbit coupling for a (very) heavy element like Plutonium. Best regards Michael -- Jetzt kostenlos herunterladen: Internet Explorer 8 und Mozilla Firefox 3.5 - sicherer, schneller und einfacher! http://portal.gmx.net/de/go/atbrowser
