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<p>El 27-12-2018 14:37, Josue Itsman Clavijo Penagos escribió:</p>
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<div>Dear Maria, have a nice research day. Before trying an answer to your questions, a kind reminder of some posting guidelines:</div>
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<div>Please always include you affiliation/granting institute.</div>
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<div>Present yourself politely, and insofar do not link to other forum/posts outside QE-users mailing lists; it's not neither nice nor common practice to do that.</div>
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<div>Now, regarding your questioning, high-simmetry points in reciprocal space are used becaused they best describe the simplest (and the shortest, as far as I remember) paths a travelling periodic wave (bloch solutions) can take to move out through the crystal; the precise location of those points depends on the space group the crystal structure shows.</div>
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<div>So if one study the Band structure at those high-simmetry points, bassically all the E-k relationship are determined for electrons in the material under study.</div>
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<div>On the computing side, bands.x produces a x-coordinate values sequence to map the k points path in the same order you have specified previously; so, if your set the following path for the Si primitive cell (as recommended in <strong>Hinuma <em>et al</em></strong>, <em>Band structure diagram paths based on crystallography</em>, <strong><a href="https://arxiv.org/abs/1602.06402">https://arxiv.org/abs/1602.06402</a></strong>, there are two different recommended k-paths for Si, not connected by shortest distances between the U and K points)</div>
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<div>K_POINTS crystal_b</div>
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<div>0.0000000000<span style="white-space: pre;"> </span>0.0000000000<span style="white-space: pre;"> </span>0.0000000000 10</div>
<div>0.5000000000<span style="white-space: pre;"> </span>0.0000000000<span style="white-space: pre;"> </span>0.5000000000 10</div>
<div>0.6250000000<span style="white-space: pre;"> </span>0.2500000000<span style="white-space: pre;"> </span>0.6250000000 1</div>
<div>0.3750000000<span style="white-space: pre;"> </span>0.3750000000<span style="white-space: pre;"> </span>0.7500000000 10</div>
<div>0.0000000000<span style="white-space: pre;"> </span>0.0000000000<span style="white-space: pre;"> </span>0.0000000000 10</div>
<div>0.5000000000<span style="white-space: pre;"> </span>0.5000000000<span style="white-space: pre;"> </span>0.5000000000 10</div>
<div>0.5000000000<span style="white-space: pre;"> </span>0.2500000000<span style="white-space: pre;"> </span>0.7500000000 10</div>
<div>0.5000000000<span style="white-space: pre;"> </span>0.0000000000<span style="white-space: pre;"> </span>0.5000000000 1</div>
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<div>bands.x will generate </div>
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<div>10 intermediate k-points in between Gamma->X (Beginning of first path)</div>
<div>10 intermediate k-points in between X->U</div>
<div>1 k-point at U (End of first path) (When you plot, draw a thick vertical line at this point to make clear this is the end of the path and that there is no connection with the next point - K - also).</div>
<div>10 intermediate k-points in between K-->Gamma (Beginning of second path)</div>
<div>10 intermediate k-points in between Gamma->L</div>
<div>10 intermediate k-points in between L->W</div>
<div>10 intermediate k-points in between W->X</div>
<div>1 k-point at X (end of second path)</div>
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<div>That is, 62 k-points for the recommended paths Γ—X—U|K—Γ—L—W—X.</div>
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<div>By the way, the plot you show in <a href="http://physics.stackexchange.com">physics.stackexchange.com</a> uses a custom selected k-path. One can choose the k-path that best fits/likes oneself, but the recommended one is just enough. Citing the hinuma <em>et al</em> paper, the recommend k-path is the one that "<em>cover all special wavevector (k -vector) points and lines necessarily and sufficiently</em>".</div>
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<div>So you can see/copy/build the suggested k-points path for your different structures by uploading your *.cif/*.<a href="http://pw.in">pw.in</a> files in <a href="https://www.materialscloud.org/work/tools/seekpath">https://www.materialscloud.org/work/tools/seekpath</a></div>
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<div>Hope all of this helps.</div>
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<div>Best regards and happy holydays!</div>
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<div style="font-size: 12.8px;"><span style="color: #000000; font-family: Verdana;"><strong><span style="font-size: small;"><em>Professor Josué Clavijo, Ph.D.</em></span></strong></span></div>
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<div style="font-size: 12.8px;"><span style="color: #000000;"><strong>Christian, born again</strong><br /></span></div>
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<div style="font-size: 12.8px;"><span style="color: #000000;"><em>Assistant Professor</em></span></div>
<div style="font-size: 12.8px;"><span style="color: #000000;">Universidad Nacional de Colombia</span></div>
<div style="font-size: 12.8px;"><span style="color: #000000;">Bogotá DC</span></div>
<div style="font-size: 12.8px;"><span style="color: #000000;">Facultad de Ciencias</span></div>
<div><span style="font-size: 12.8px; color: #000000;">Departamento de </span><span style="color: #000000;"><span style="font-size: 12.8px;">Química</span></span></div>
<div style="font-size: 12.8px;"><span style="color: #000000;">571-3165000 Ext. 14445</span></div>
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<div style="font-size: 12.8px;"><br /><a href="mailto:josue.clavijo@gmail.com">josue.clavijo@gmail.com</a><br /><a href="mailto:jiclavijop@unal.edu.co">jiclavijop@unal.edu.co</a></div>
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<p>Thanks Mr Clavijo. This solved the question I had.</p>
<p>I'm sorry I didn't present myself properly, I honestly wasn't aware of the guidelines. And the reason I put the link instead of writing my question here was due to format.</p>
<p>By using the institutional mail I cannot put images in certain order, just attach them. And also the code chunks look better in that particular web forum. But in any case I won't do it again.</p>
<p>Have a nice day and thanks for your help.</p>
<p>Kind regards,</p>
<p>María. </p>
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