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<font face="Times New Roman">I don't know if it helps or not:<br>
<br>
</font><font face="Times New Roman">I could be wrong, but I believe
XCrySDen has a bug for the b-centered monoclinic:<br>
</font><br>
<font face="Times New Roman"><a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg06205.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg06205.html</a></font><br>
<font face="Times New Roman"><a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg12479.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg12479.html</a><br>
<br>
However, I haven't looked into it further.<br>
<br>
The "International Tables for Crystallography" [
<a class="moz-txt-link-freetext" href="http://dx.doi.org/10.1107/97809553602060000001">http://dx.doi.org/10.1107/97809553602060000001</a> ] likely contains a
transformation (rotation matrix) that you could use, but I don't
know what volume or page it would be on. Maybe it is in "Part 5.
Transformations in crystallography" of Volume A [
<a class="moz-txt-link-freetext" href="http://it.iucr.org/Ab/contents/">http://it.iucr.org/Ab/contents/</a> ].<br>
</font><br>
<div class="moz-cite-prefix">On 10/5/2017 5:01 AM, Marcelo Barbosa
wrote:<br>
</div>
<blockquote type="cite"
cite="mid:5AF76C07-547C-42DF-8A32-AC3700C8765C@gmail.com">
<meta http-equiv="Content-Type" content="text/html; charset=utf-8">
Dear Sirs,
<div class=""><br class="">
</div>
<div class="">I tried the following solution to my problem but it
seems that changing the space group to P1 makes the Primitive
Brillouin Zone to be equal to the Conventional Brillouin zone.</div>
<div class="">However, for a base-centered monoclinic structure,
they are not equal and to get the right band structure one must
use the Primitive Brillouin zone high symmetry points (as have
been shown in <a
href="https://doi.org/10.1016/j.commatsci.2010.05.010"
class="" moz-do-not-send="true">https://doi.org/10.1016/j.commatsci.2010.05.010</a>).</div>
<div class=""><br class="">
</div>
<div class="">In that article, they have a table with all the
symmetry points for a base-centered monoclinic structure.</div>
<div class="">Unfortunately, they consider the lattice vectors
with alpha < 90º instead of the gamma != 90º required by
WIEN2k.</div>
<div class="">How can I transform those points from one
representation to another?</div>
<div class="">And if I can calculate those points, can I manually
choose them in XCrysden to generate the klist file instead of
choosing them from the 3D image (since the image is wrong)?</div>
<div class=""><br class="">
</div>
<div class="">Best regards,</div>
<div class="">Marcelo</div>
<div class=""><br class="">
<div>
<blockquote type="cite" class="">
<div class="">On 22 Sep 2017, at 19:09, Yundi Quan <<a
href="mailto:yquan@ucdavis.edu" class=""
moz-do-not-send="true">yquan@ucdavis.edu</a>> wrote:</div>
<br class="Apple-interchange-newline">
<div class="">
<div dir="ltr" class="">It happens sometimes. One possible
workaround is to set the space group to P1 and use the
same a, b, c, alpha, beta and gamma. That way you can
select k-points and use the for C2/m structure.</div>
<div class="gmail_extra"><br class="">
<div class="gmail_quote">On Fri, Sep 22, 2017 at 4:00
AM, Marcelo Barbosa <span dir="ltr" class=""><<a
href="mailto:marcelo.b.barbosa@gmail.com"
target="_blank" class="" moz-do-not-send="true">marcelo.b.barbosa@gmail.com</a>></span>
wrote:<br class="">
<blockquote class="gmail_quote" style="margin:0 0 0
.8ex;border-left:1px #ccc solid;padding-left:1ex">
<div style="word-wrap:break-word" class="">Dear
Sirs,<br class="">
<div class=""><br class="">
I’m trying to get the Brillouin zone and
high-symmetry points of Ga2O3, which has a
monoclinic base-centered lattice.<br class="">
However, after plotting it using XCrysDen, one
of the vectors (b*) doesn’t go through the
center of any plane in the Brillouin zone (see
figure in attachment).<br class="">
Since the Brillouin zone is defined has the
Wigner-Seitz cell of the reciprocal lattice,
shouldn’t all the reciprocal vectors go through
the center of the planes by definition?<br
class="">
<br class="">
To generate the structure, I used the following
.cif file (<a
href="http://www.crystallography.net/cod/2004987.cif"
target="_blank" class=""
moz-do-not-send="true">CIF</a>) but since the
parameters in the file are in the C 2/m
representation, I started by running "x sgroup”
to get the structure with the parameters in the
B 2/m representation (as WIEN2k requires).</div>
<div class=""><br class="">
Thank you for your help.<br class="">
<br class="">
Best regards,<br class="">
Marcelo<br class="">
<br class="">
</div>
<span
id="cid:47511C93-F0EA-4531-A9AB-A1DD2CB1D358"><Brillouin
zone.png></span></div>
</blockquote>
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