<!DOCTYPE html><html><head><meta http-equiv="Content-Type" content="text/html; charset=utf-8" /></head><body><div data-crea="font-wrapper" style="font-family: Tahoma; font-size: 16px; direction: ltr"><div><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></div></body></html>