0.05 muB does not mean that it is antiferromagnetic ! what was your charge
convergence criterion ?
You did never answer my question whether you started the EECE calculation from
a converged GGA calculation.
Why do you like to have an afm state when the experiment tells it is not ?
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
Max Planck Institute for Chemical Physics of Solids
Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Abderrahmane
Gesendet: Donnerstag, 7. September 2017 00:26
Betreff: Re: [Wien] About the magnetic moment of vanadium in vanadium sulphide
The problem is that I want to know if it's possible to get a such value of 0.05
MB for atomic magnetic moment for the AFM state of vanadium sulphide in NiAs
Hafner and Hobbs have found all the calculations converged to the non magnetic
state because they have used the GGA method. To get the AFM state they have to
use either the EECE or GGA+U methods.
I hope you touch the problem
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