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<p>You likely need to describe further what the problem is.</p>
<p>Take for example the attached SnS.struct having space group
62_Pnma.</p>
<p>1. In a Linux terminal on a system with XCrySDen version 1.6.2,
enter: xcrysden</p>
<p>2. Click File -> Open WIEN2k -> Select k-path</p>
<p>3. Select the particular k-path that you want, then click OK</p>
<p>4. Type in how many "total number of k-points along the path"
that you want, for example: 100</p>
<p>5. Click OK<br>
</p>
<p>6. Type in a File name, for example: SnS.klist_path<br>
</p>
<p>7. Click Save</p>
<p>8. Click Close<br>
</p>
<p>9. If successful, a SnS.klist_path file is generated<br>
</p>
<p>For the above, see if you can view the animated gif at [1].<br>
</p>
<p>[1]
<a class="moz-txt-link-freetext" href="https://drive.google.com/file/d/1frAafWmawB0GoLvl6OapoFxKz-LpWGFv/view">https://drive.google.com/file/d/1frAafWmawB0GoLvl6OapoFxKz-LpWGFv/view</a><br>
</p>
Kind Regards,<br>
Gavin<br>
WIEN2k user<br>
<div class="moz-cite-prefix"><br>
</div>
<div class="moz-cite-prefix">On 8/23/2023 9:32 AM, Chang, Hong Young
wrote:<br>
</div>
<blockquote type="cite"
cite="mid:IA1PR20MB567271D8C06BD7C6E1C19FC6D01CA@IA1PR20MB5672.namprd20.prod.outlook.com">
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<p class="MsoNormal">Dear Wien2k users,</p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">I am trying to calculate Band Structure for
an Orthorhombic Crystal structure (# of space group: 62,
Pnma).
</p>
<p class="MsoNormal">Because Wien2k/SRC_templates/klist provides
for 4 klist files ( fcc, bcc, hcp, and simple cubic), I have
tried to get K-meshes of Brillouin zone from “XCRYSDEN”
software. But, it is not possible to make “xcrysden.klist”
from XCRYSDEN (1.6 version) for Wien2k. </p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">Maybe, XCRYSDEN (1.6 version) does not
provide the function of “Save K-Path” for Wien2k. Please, let
me know how to generate a klist file for the Orthorhombic P
structure.</p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">In advance, I appreciate your interest in
my question. </p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">Sincerely,</p>
<p class="MsoNormal"><span style="white-space: pre-wrap">
</span></p>
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