In the way of a comment I only can repeat what has been explained several times in this mailing list:

Take care to calculate all energies you want to compare with exactly the same parameters: same structural unit cell, same number of k-vectors, same Rkmax etc. and be careful to check that convergence with number of k-vectors, and Rkmax is better than the energy differences you get for the magnetic structures. Between the calculations only the orientation of the moments should differ. This means you calculate ALL energies with the largest unit cell of lowest symmetry to keep the size of the primitve cell constant.

You told us that you already did the comparison of PM, FM, AF1, AF2,and AF3 without SO. Did you do this in the above way? Was the calculated magnetic structure with minimum energy the experimental one? Estimate the exchange constants J from the energy differences. Are they reasonable?

Good luck with the calculations,

Martin Pieper

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

Am 31.10.2016 19:53, schrieb Abderrahmane Reggad:
Thank you Dr Pieper for the detailed and fruitful information.

For my compound with the hexagonal structure, I know beforehand the
magnetic ground structure which is still hexagonal with magnetic
order  AF1, but for the 2 other magnetic structures for AF2 and AF3 ,
they become orthorhombic.

Since the inclusion of the SO interaction affects the magnetic ground
state, I will add it to exhibit the magnetic ground structure for my

I need your comment on the different magnetic structures for my
compound and the effect of the inclusion of SO interaction on them.

Best regards


Laboratoire de Génie Physique
Université Ibn Khaldoun - Tiaret


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