Your problem is 'if it's possible to get' AF VS with 0.05 mu_B/Vanadium in DFT? IF (capitals are on purpose here) you did everything right to properly converge your calculations to the necessary numerical precision, then you give the answer yourself: Yes, it is possible if one uses GGA+U or +EECE.

Wether or not this is an improved model of VS remains open. You still did very little to convince Prof. Fecher or me that you actually did things right to achieve that precision. And you did even less to convince me (us) that experiments might have missed the small moment.


Even if you are convinced of both, that you did everything right and the experimentalists did something wrong, you still should discuss very carefully the physics behind your decision to improve the model of a metal by introducing a local orbital potential.

You probably don't need to convince us, but keep it in mind for fights with the referees of a publication on this.

Good luck with your calculations

Martin Pieper

---
Dr. Martin Pieper
Karl-Franzens University
Institute of Physics
Universitätsplatz 5
A-8010 Graz
Austria
Tel.: +43-(0)316-380-8564


Am 07.09.2017 00:26, schrieb Abderrahmane Reggad:
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
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