[Wien] Is there an effect of SO on the ground state

[pieper]

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
Austria
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
> compound.
> 
> 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
> 
> Mr:
> A.Reggad                                          
> 
> Laboratoire de Génie Physique
> Université Ibn Khaldoun - Tiaret
> 
> Algerie
> 
> 
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