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<p class="MsoNormal"><span style="mso-fareast-language:EN-US">Hi Dmitry<o:p></o:p></span></p>
<p class="MsoNormal"><span style="mso-fareast-language:EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-GB" style="mso-fareast-language:EN-US">the BS output in the development version was changed by me. I have been working on a python script to plot band structures based on the new output, but this work is delayed.<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-GB" style="mso-fareast-language:EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-GB" style="mso-fareast-language:EN-US">Matthias<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-GB" style="mso-fareast-language:EN-US"><o:p> </o:p></span></p>
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<p class="MsoNormal" style="margin-left:35.4pt"><b>Von:</b> 'Dmitry Ryndyk' via cp2k <...@googlegroups.com>
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<b>Gesendet:</b> Mittwoch, 9. Dezember 2020 23:15<br>
<b>An:</b> cp2k <...@googlegroups.com><br>
<b>Betreff:</b> [CP2K:14363] Re: Band Structure Sets with cp2k_bs2csv.py<o:p></o:p></p>
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<p class="MsoNormal" style="margin-left:35.4pt"><o:p> </o:p></p>
<p class="MsoNormal" style="margin-left:35.4pt">Dear all,<o:p></o:p></p>
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<p class="MsoNormal" style="margin-left:35.4pt"><o:p> </o:p></p>
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<p class="MsoNormal" style="margin-left:35.4pt">as far as I can see, the format of the output file is changed in the developing version (or maybe earlier).<o:p></o:p></p>
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<p class="MsoNormal" style="margin-left:35.4pt">The cp2k_bs2csv.py script does not work anymore.<o:p></o:p></p>
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<p class="MsoNormal" style="margin-left:35.4pt">Did somebody modify it?<o:p></o:p></p>
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<p class="MsoNormal" style="margin-left:35.4pt"><o:p> </o:p></p>
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<p class="MsoNormal" style="margin-left:35.4pt">Best wishes,<o:p></o:p></p>
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<p class="MsoNormal" style="mso-margin-top-alt:0cm;margin-right:0cm;margin-bottom:12.0pt;margin-left:35.4pt">
Dmitry<o:p></o:p></p>
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<p class="MsoNormal" style="margin-left:35.4pt"><a href="mailto:2...@gmail.com">2...@gmail.com</a> schrieb am Montag, 22. Juni 2020 um 20:52:41 UTC+2:<o:p></o:p></p>
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<p class="MsoNormal" style="margin-left:35.4pt">Answering my own question:<o:p></o:p></p>
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<p class="MsoNormal" style="margin-left:35.4pt"><o:p> </o:p></p>
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<p class="MsoNormal" style="margin-left:35.4pt">Each 'material.bs-setN.csv' file is the set of energies for all points between the corresponding set of k points, so in order to plot the full band structure between all k-point sets, each file needs to be loaded. <o:p></o:p></p>
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<p class="MsoNormal" style="margin-left:35.4pt"><o:p> </o:p></p>
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<p class="MsoNormal" style="margin-left:35.4pt">One could make the argument for returning a single CSV file rather than multiple, but in the case of disjointed paths, distinct files is preferred. Hopefully this answers any questions future users might have.<o:p></o:p></p>
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<p class="MsoNormal" style="margin-left:35.4pt"><o:p> </o:p></p>
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<p class="MsoNormal" style="margin-left:35.4pt">-Brian<o:p></o:p></p>
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<p class="MsoNormal" style="margin-left:35.4pt">-- <br>
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