`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 _______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

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