Did you start the SCF iterations with an electron density having the AFM structure? If not, do it by generating AFM density (lstart and dstart) having exact opposite magnetic moments (with proper case.inst).
If you do not start calculation with AFM density, then you may end up in another magnetic structure, or you would need to run more SCF iterations to reach the AFM structure. F. Tran On Saturday 2016-05-07 08:52, Yundi Quan wrote:
Date: Sat, 7 May 2016 08:52:37 From: Yundi Quan <quanyu...@gmail.com> Reply-To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at> To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at> Subject: [Wien] accuracy of magnetic moment Hi,I carried out AFM calculation a Fe compound. The resulting magnetic moments are -1.98 and 2.06. Is it reasonable to assume that they are equal and opposite?
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