[Pw_forum] about antiferromagnetic case

Steve Novakov steveeee at umich.edu
Wed Feb 14 02:09:40 CET 2018

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.
> ------------------------------------------
> Trakya Universitesi
> Fen Fakultesi
> Fizik Bolumu
> 22030 Merkez-EDİRNE
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