Hi Mutlu,

I believe you need to extend the unit cell to the fundamental magnetic lattice, not just the atomic Bravais lattice. You need duplicate the unit cell in one direction and define the Mn in each of the two subcells as different 'species' and treat them accordingly.

*Steve Novakov*
BASc Engineering Physics
Candidate - PhD Physics
Ferroelectronics Laboratory <http://www.ferroelectronicslab.com>
University of Michigan - Ann Arbor
On 2/12/2018 4:24 PM, Mutlu COLAKOGULLARI wrote:
Dear Community,

I am working on K2MnF6 which has cubic lattice with Fm-3m symmetry (no 225). I have already done non-magnetic (NM) and ferromagnetic (FM) cases. Unfortunately, I have been locked to antiferromagnetic (AFM) case.

Let me tell you the little story: its primitive cell has one Mn atom. This is binding my hands because I need at least two Mn atom in same site to work AFM if I am not wrong. Besides, its conventional cell has got four Mn atom which is very proper to study as AFM case at first sight with my poor knowledge.

Is it possible to work on band structure calculations and vibrational properties with conventional cell? If it is possible, must I do work together with "unfold.x" for correct band structure? If it is not possible, what must I do to work on AFM case.

Best regards,

     Mutlu.

------------------------------------------
Dr. Mutlu ÇOLAKOĞULLARI
Trakya Universitesi
Fen Fakultesi
Fizik Bolumu
22030 Merkez-EDİRNE



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