[Pw_forum] Co Pseudopotential
izaakw89 at yahoo.com
Tue Aug 9 01:16:50 CEST 2011
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.
Boise State University
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