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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"><o:p> </o:p></p>
<p class="MsoNormal">Sent from <a href="https://go.microsoft.com/fwlink/?LinkId=550986">
Mail</a> for Windows</p>
<p class="MsoNormal"><o:p> </o:p></p>
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