[Wien] About the magnetic moment of vanadium in vanadium sulphide

[Fecher, Gerhard]

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 ?

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 Abderrahmane Reggad [jazairdz at gmail.com]
Gesendet: Donnerstag, 7. September 2017 00:26
An: wien at zeus.theochem.tuwien.ac.at
Betreff: Re: [Wien] About the magnetic moment of vanadium in vanadium sulphide

Hi Martin

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 structure.

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


Best regards