<html>
<head>
<meta http-equiv="Content-Type" content="text/html; charset=UTF-8">
</head>
<body>
<p>Look into your case.klist (or case.klist:band). Of course the
first k-point in this list is kp=1, .....</p>
<p>It is your choice which k-points you put into the klist_band
files. <br>
</p>
<div class="moz-cite-prefix">Am 02.12.2020 um 10:58 schrieb Majid
Yazdani:<br>
</div>
<blockquote type="cite"
cite="mid:CANS0GQk=+ow6Tvaqs-wOdztuCRnrpw45Rx_+Oeay0cB_VKycRw@mail.gmail.com">
<meta http-equiv="content-type" content="text/html; charset=UTF-8">
<div dir="ltr">
<div class="gmail_default" style="font-size:large"><span
style="font-size:small">Dear Wien2k authors and users</span> </div>
<div class="gmail_default" style="">I try to calculate the
effective mass tensor using the mstar code [<a
href="https://doi.org/10.1016/j.cpc.2020.107648"
rel="nofollow"
style="box-sizing:border-box;text-decoration-line:none;font-family:-apple-system,BlinkMacSystemFont,"Segoe
UI",Helvetica,Arial,sans-serif,"Apple Color
Emoji","Segoe UI Emoji""
moz-do-not-send="true">Comp. Phys. Commun. 107648 (2020)</a> ]<br>
</div>
<div class="gmail_default" style="">I downloaded and installed
this code using the [<a
href="https://github.com/rubel75/mstar"
moz-do-not-send="true">https://github.com/rubel75/mstar</a>]
successfully.</div>
<div class="gmail_default" style="">I also performed the GaAs
calculations which is explained in the <a
href="https://doi.org/10.1016/j.cpc.2020.107648"
rel="nofollow"
style="box-sizing:border-box;text-decoration-line:none;font-family:-apple-system,BlinkMacSystemFont,"Segoe
UI",Helvetica,Arial,sans-serif,"Apple Color
Emoji","Segoe UI Emoji""
moz-do-not-send="true">Comp. Phys. Commun. 107648 (2020)</a>
paper as an example. The results of this code are grouped by
k-point index (KP) and then by the band index. Based on the
band structure calculations the VBM and CBM of GaAs structure
are at the Gamma point. It is noted in the paper that the KP
of the Gamma point is 13 and this KP should be considered.</div>
<div class="gmail_default" style="font-size:large"><span
style="font-size:small">I have two questions:</span></div>
<div class="gmail_default" style="font-size:large"><span
style="font-size:small">1) How is the number of a kpoint
index (for example gamma or L) </span><span
style="font-size:small">determined?</span></div>
<div class="gmail_default" style="font-size:large"><span
style="font-size:small">2) Which k-point index should be
considered for calculating the electron and hole </span><span
style="font-size:small">effective masses?</span></div>
<div class="gmail_default" style="font-size:large"><span
style="font-size:small">Thanks,</span></div>
<div class="gmail_default" style="font-size:large"><span
style="font-size:small">Majid Yazdani-Kachoei</span></div>
<div class="gmail_default" style="font-size:large"><span
style="font-size:small"><br>
</span></div>
<div class="gmail_default" style="font-size:large"><span
style="font-size:small"><br>
</span></div>
-- <br>
<div dir="ltr" class="gmail_signature"
data-smartmail="gmail_signature">
<div dir="ltr">
<div>
<div dir="ltr">
<div>
<div dir="ltr">
<div dir="ltr"><span style="font-size:12.8px"><font
color="#cccccc">Majid Yazdani-Kachoei,<br>
</font></span>
<div><font color="#cccccc"><font face="Arial,
sans-serif"><span style="font-size:10pt">Graduate
</span><span style="font-size:13.3333px">Ph.D</span><span
style="font-size:10pt">. student</span></font></font><span
style="font-size:12.8px"><font color="#cccccc"> of
Physics</font></span>
<div style="font-size:12.8px"><font
color="#cccccc">Department of Physics,
Faculty of Science,<br>
University of Isfahan (UI), Hezar Gerib
Avenue,<br>
81744 Isfahan, Iran.<br>
</font></div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
<br>
<fieldset class="mimeAttachmentHeader"></fieldset>
<pre class="moz-quote-pre" wrap="">_______________________________________________
Wien mailing list
<a class="moz-txt-link-abbreviated" href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a>
<a class="moz-txt-link-freetext" href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a>
SEARCH the MAILING-LIST at: <a class="moz-txt-link-freetext" href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a>
</pre>
</blockquote>
<pre class="moz-signature" cols="72">--
-----------------------------------------------------------------------
Peter Blaha, Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-158801165300
Email: <a class="moz-txt-link-abbreviated" href="mailto:peter.blaha@tuwien.ac.at">peter.blaha@tuwien.ac.at</a>
WWW: <a class="moz-txt-link-freetext" href="http://www.imc.tuwien.ac.at">http://www.imc.tuwien.ac.at</a> WIEN2k: <a class="moz-txt-link-freetext" href="http://www.wien2k.at">http://www.wien2k.at</a>
-------------------------------------------------------------------------</pre>
</body>
</html>