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<p>The WIEN2k 19.1 usersguide [1] (page 11) states that a type of
natural units [2] is used: "Rydberg atomic units are used except
internally in the atomic-like programs (LSTART and LCORE) or in
subroutine outwin (LAPW1, LAPW2), where Hartree units are used.
The output is always given in Rydberg units."</p>
<p>The unit of k in case.spaghetti_ene is given in the post at:<br>
</p>
<p><a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg05273.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg05273.html</a><br>
</p>
<p>There k is 2*pi/<i>a</i>, where <i>a</i> is in unit of bohr.
Thus, the answer to your question is 1/bohr.</p>
<p>Of course, if you are using the parabolic effective mass
approximation, converting it to the SI system with unit of pi/m is
recommended [3] but that approximation typical works best in
simplistic cases [4]. As far as I know, the finite difference
method that most likely would work better as a general approach
for all structures has still not been implement yet for WIEN2k
[5].<br>
</p>
[1]
<a class="moz-txt-link-freetext" href="http://susi.theochem.tuwien.ac.at/reg_user/textbooks/usersguide.pdf">http://susi.theochem.tuwien.ac.at/reg_user/textbooks/usersguide.pdf</a><br>
[2] <a class="moz-txt-link-freetext" href="https://en.wikipedia.org/wiki/Natural_units#Atomic_units">https://en.wikipedia.org/wiki/Natural_units#Atomic_units</a><br>
[3]
<a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16786.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16786.html</a><br>
[4]
<a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg19411.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg19411.html</a>
<br>
<div class="moz-cite-prefix">[5]
<a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg11446.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg11446.html</a><br>
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<div class="moz-cite-prefix"><br>
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<div class="moz-cite-prefix">On 12/24/2019 12:58 AM, Aamir Shafique
wrote:<br>
</div>
<blockquote type="cite"
cite="mid:CAOhsxerZxBz+i6V00D7W+gWLPmWaeT9g6rJc2weVuYVfbh=Svg@mail.gmail.com">
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<div class="gmail_default" style="font-size:large;color:#0b5394">Hello,</div>
<div class="gmail_default" style="font-size:large;color:#0b5394">Hope
you are well. I want to calculate the effective mass at high
symmetry point but I am unable to find the Kpoint unit in band
structure whether it is 1/bohr or 1/ang. <br clear="all">
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<p class="MsoNormal"><b><span
style="font-size:13pt;color:rgb(46,116,181)">With
Best Regards, </span></b></p>
<p class="MsoNormal"><span
style="font-size:11pt;font-family:"Calibri",sans-serif;color:rgb(31,73,125)"> </span></p>
<p class="MsoNormal"><b><span
style="font-size:14pt;font-family:"Book
Antiqua",serif;color:rgb(46,116,181)">Aamir Shafique<br>
</span></b></p>
<p class="MsoNormal"><span
style="font-size:11pt;font-family:"Calibri",sans-serif;color:rgb(31,73,125)"></span></p>
<p class="MsoNormal"><b><span
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Narrow",sans-serif;color:rgb(191,143,0)">-----------------------------------------------------------------</span></b><span
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</span><b><span
style="font-size:9pt;font-family:"Tahoma",sans-serif;color:navy">Postdoctoral
fellow</span></b><span
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<p class="MsoNormal"><b><span
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Sciences and Engineering</span></b><span
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</span></b><b><span
style="font-size:9pt;font-family:"Tahoma",sans-serif;color:rgb(51,153,102)">King
Abdullah University of Science
and Technology </span></b><span
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lang="PT-BR"><span></span><span>
Thuwal 23955</span>, Saudia
Arabia.</span><span
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<p class="MsoNormal"><span
style="font-size:9pt;font-family:Wingdings;color:black">(</span><b><span
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Direct</span></b><span
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<span
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<b>Email</b> – <a
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<blockquote type="cite"
cite="mid:CAOhsxerZxBz+i6V00D7W+gWLPmWaeT9g6rJc2weVuYVfbh=Svg@mail.gmail.com"></blockquote>
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