Dear Michael, Thanks for the suggestions. I want to go step by step as is generally suggested in Wien2k. I did the volume optimization for the case when it is not with spin orbit coupling. However, I did not know that the difference would be so much.
Suddhasattwa Ghosh -----Original Message----- From: wien-boun...@zeus.theochem.tuwien.ac.at [mailto:wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of Michael Fischer Sent: Friday, January 08, 2010 2:12 PM To: wien at zeus.theochem.tuwien.ac.at Subject: Re: [Wien] [Wien2k] Energy vs Volume curve for Delta Plutonium 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 _______________________________________________ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
