[Wien] accuracy of magnetic moment

[tran at theochem.tuwien.ac.at]

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 <quanyundi at gmail.com>
>Reply-To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
>To: A Mailing list for WIEN2k users <wien at 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?
>
>
_______________________________________________
Wien mailing list
Wien at zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html