[Wien] accuracy of magnetic moment

[Fecher, Gerhard]

Opposite yes, but 1.98 is for sure not 2.06 !

Number of k-points ? Size of the RMT spheres ? Are the RMT for different Fe atoms the same ? 
Symmetry of the structure and of the positions ?

Ciao
Gerhard

DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."

====================================
Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
and
Max Planck Institute for Chemical Physics of Solids
01187 Dresden
________________________________________
Von: Wien [wien-bounces at zeus.theochem.tuwien.ac.at] im Auftrag von Yundi Quan [quanyundi at gmail.com]
Gesendet: Samstag, 7. Mai 2016 08:52
An: A Mailing list for WIEN2k users
Betreff: [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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