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<p>Hi Mutlu, <br>
</p>
<p>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. <br>
</p>
<div class="moz-signature"><b>Steve Novakov</b><br>
BASc Engineering Physics<br>
Candidate - PhD Physics<br>
<a href="http://www.ferroelectronicslab.com">Ferroelectronics
Laboratory</a><br>
University of Michigan - Ann Arbor</div>
<div class="moz-cite-prefix">On 2/12/2018 4:24 PM, Mutlu
COLAKOGULLARI wrote:<br>
</div>
<blockquote type="cite"
cite="mid:5664b4a5d011f6044f31b0a89d4feb05@webmail.trakya.edu.tr">
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<div>Dear Community,</div>
<div><br>
</div>
<div>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. </div>
<div><br>
</div>
<div>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.</div>
<div><br>
</div>
<div>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.</div>
<div><br>
</div>
<div>Best regards,</div>
<div><br>
</div>
<div> Mutlu.</div>
</div>
<br>
<div>
<div class="crea-font-wrapper" style="font-family: Tahoma;
font-size: 16px;">------------------------------------------</div>
<div class="crea-font-wrapper" style="font-family: Tahoma;
font-size: 16px;">Dr. Mutlu ÇOLAKOĞULLARI</div>
<div class="crea-font-wrapper" style="font-family: Tahoma;
font-size: 16px;">Trakya Universitesi </div>
<div class="crea-font-wrapper" style="font-family: Tahoma;
font-size: 16px;">Fen Fakultesi</div>
<div class="crea-font-wrapper" style="font-family: Tahoma;
font-size: 16px;">Fizik Bolumu</div>
<div class="crea-font-wrapper" style="font-family: Tahoma;
font-size: 16px;">22030 Merkez-EDİRNE</div>
</div>
<br>
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<br>
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