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<div class="">Hi,</div>
<div class="">thanks for your message.</div>
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<div class="">I’d like to add a more detailed explanation for those who are interested in the details.</div>
<div class="">Indeed, our work <a href="https://arxiv.org/abs/1602.06402" class="">
https://arxiv.org/abs/1602.06402</a> cites and takes inspiration on the paper you mention by Setyawan and Curtarolo (SC). The SC paper was the first to introduce the concept of standardisation of crystal structures and band paths for high-throughput, and to
derive explicitly the coordinates of irrational k-points and BZ edges.</div>
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<div class="">Our work was meant to improve some issues of that paper. </div>
<div class="">A detailed discussion on the improvements can be found in our paper, but the most important points are, in my view:</div>
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<div class="">- for some space groups, it is not sufficient to just inspect the Bravais lattice. Instead, the path must depend on the spacegroup. The simplest case is the simple cubic lattice: if the corresponding symmorphic group does not have 90degree rotation
symmetries (or equivalently mirror symmetries w.r.t. the {110} planes), additional lines must be considered, along which the bands will differ from the existing paths.</div>
<div class="">See for example the cP1 example on the SeeK-path website (for spacegroup Pm3), or the band plots at the end of our paper.</div>
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<div class="">- We always use standard k-point letters as defined in the International Tables and in the Bilbao Crystallographic Server. Moreover, when new letters have to be introduced, then never collide with existing letters from these two standard sources.</div>
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<div class="">- We use standard choices and settings for standardization of the crystal cell, that are based on standard crystallographic conventions (IT tables, and Parthé and Gelato paper [1]). As an an example, in the SC paper, monoclinic lattices are chosen
to be unique-axis a, while the standard choice is unique-axis b. Or: for orthorhombic lattices, SC always choose a<b<c; but e.g. for Pmm2 the third axis is fixed by crystallography, and the only condition we can impose is a<b.</div>
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<div class="">There are other details that might differ, as explained in our paper, and in the paper we compare in detail the results obtained with the two methods.</div>
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<div class="">Best,</div>
<div class="">Giovanni</div>
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<div class="">[1] E. Parthe, L.M. Gelato, Acta Crystallographica Section A, 41 (1985) 142-151.<br class="">
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<blockquote type="cite" class="">
<div class="">On 4 Nov 2016, at 07:22, Mohammed Ghadiyali <<a href="mailto:m786g@live.co.uk" class="">m786g@live.co.uk</a>> wrote:</div>
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<div style="margin-top: 0px; margin-bottom: 0px;" class="">Hi,</div>
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<div style="margin-top: 0px; margin-bottom: 0px;" class="">This research paper might also help, It contains high symettry path for all systems.</div>
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<div style="margin-top: 0px; margin-bottom: 0px;" class=""> link: <a href="https://arxiv.org/abs/1004.2974" class="OWAAutoLink" id="LPlnk632388" previewremoved="true">https://arxiv.org/abs/1004.2974</a></div>
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<div style="margin-top: 0px; margin-bottom: 0px;" class="">Regards,</div>
<div style="margin-top: 0px; margin-bottom: 0px;" class="">Ghdaiyali Mohammed Kader.</div>
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