[Pw_forum] about antiferromagnetic case

Mutlu COLAKOGULLARI mutlucolakogullari at trakya.edu.tr
Mon Feb 12 22:24:25 CET 2018

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,

------------------------------------------Dr. Mutlu ÇOLAKOĞULLARITrakya Universitesi Fen FakultesiFizik Bolumu22030 Merkez-EDİRNE
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