Thank you Heather and Jia for your replies. For a single Co atom, I do get the total magnetization of 3 but when Co is on a surface, its spin polarization comes out to be 2, which is S=1. The all-electron calculations were also done using pbe functional and on the same surface and with the same coverage of Co.
Heather, what do you mean by locally? I do calculate the spin polarization from pdos. The whole system does have an even number of electrons but why does it result in S=1? Any explanation would be appreciated. -- Izaak Williamson Research Assistant Physics Department Boise State University -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110808/8eb63a4e/attachment.htm
