<html><head></head><body><div class="ydp4cf0b4e1yahoo-style-wrap" style="font-family:lucida console, sans-serif;font-size:13px;"><div><div dir="ltr" data-setdir="false">Hello,</div><div dir="ltr" data-setdir="false"><br></div><div dir="ltr" data-setdir="false">I strongly believe that the super-cell approach is the only method for this kind of situations; not only in QE, but in all DFT codes using Bloch theorem and cristalline symmetry. <br></div><div dir="ltr" data-setdir="false"><br></div><div dir="ltr" data-setdir="false">For me, I'd never encountered another way to do that. <br></div><div dir="ltr" data-setdir="false"><br></div><div dir="ltr" data-setdir="false">Best regards<br></div><div><br></div><div class="ydp4cf0b4e1signature"><div style="text-align:left;font-family:sans-serif;font-size:13px;" dir="ltr" data-setdir="false"><font style="font-family:lucida console, sans-serif;" size="2">=============================</font><font size="2">===========<br style="font-family:lucida console, sans-serif;"></font><div><font size="2"><font style="font-family:lucida console, sans-serif;">Dr. Abdesalem HOUARI</font></font></div><font size="2"><font style="font-family:lucida console, sans-serif;">-------------------------------------------------------------------------------------------</font><br style="font-family:lucida console, sans-serif;"><font style="font-family:lucida console, sans-serif;">Department of physics, Theoretical Physics Laboratory</font><br style="font-family:lucida console, sans-serif;"><font style="font-family:lucida console, sans-serif;"><a>University of Bejaia</a>-06000. Algeria</font><font style="font-family:lucida console, sans-serif;">.</font><br style="font-family:lucida console, sans-serif;"><font style="font-family:lucida console, sans-serif;">E-mail: <span style="text-decoration-line: underline; text-decoration-style: solid; text-decoration-color: currentcolor;"><a>abdeslam.houari@univ-bejaia.dz</a></span> & <a>habdslam@yahoo.fr</a></font><br style="font-family:lucida console, sans-serif;"><font style="font-family:lucida console, sans-serif;"><span style="text-decoration-line: underline; text-decoration-style: solid; text-decoration-color: currentcolor; background-color: rgb(0, 0, 255); font-style: italic;"></span></font><a style="font-family:lucida console, sans-serif;" href="https://sites.google.com/site/houariabdeslam/homepage" rel="nofollow" target="_blank">https://sites.google.com/site/houariabdeslam/homepage</a><br style="font-family:lucida console, sans-serif;"><font style="font-family:lucida console, sans-serif;">=======================================</font><span style="font-family:lucida console, sans-serif;"></span></font><br></div></div></div>
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On Wednesday, 30 October 2024 at 11:09:39 pm GMT+1, Johnson, Miles R. <mjohnso7@caltech.edu> wrote:
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Hello,</div>
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There exist materials where the magnetic unit cell is larger than the primitive crystal unit cell. For instance, in FePS3, the primitive crystal unit cell has two Fe atoms, just like graphene. However, the material is zig-zag antiferromagnetic, and also its
spins flip between layers, so to describe the crystal structure including details about the magnetic structure one must include 8 Fe atoms.<br>
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I'm fairly certain the only way to deal with this situation in quantum espresso is to use a supercell which includes all 8 Fe atoms necessary to describe the magnetic structure, but I'm curious if anyone else has found other solutions. FePS3 already has a fairly
large unit cell, so the computations become expensive quickly when you use a supercell 4 times as large.</div>
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Best,</div>
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Miles</div>
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PhD Candidate in Applied Physics</div>
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California Institute of Technology</div>
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