<html><head><meta http-equiv="Content-Type" content="text/html charset=utf-8"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class="">Thank you very much for you suggestion!<div class=""><br class=""></div><div class="">I calculated the primitive reciprocal vectors by hand considering the same coordinate system as XCrySDen uses for the primitive cell and found out that in fact it gets the right reciprocal vectors for this space group. Only the primitive Brillouin zone that is drawn for the band path selection is wrong.</div><div class="">Therefore, by manually introducing the k-points coordinates of the desired points in the table that shows up for the band structure script, I was able to create the correct xcrysden.klist file to be used by WIEN2k.</div><div class=""><br class=""></div><div class="">Since the high-symmetry points were known for the C2/m representation of the space group, I just used the transformation matrix as described in “Part 5. Transformations in crystallography” of Volume A from the “International Tables for Crystallography” (as suggested in the email) to get the high symmetry points coordinates in the B2/m representation.</div><div class=""><br class=""></div><div class="">Once again, thank you very much for your help.</div><div class=""><br class=""></div><div class="">Best regards,</div><div class="">Marcelo</div><div class=""><br class=""></div><div class=""><br class=""><div><blockquote type="cite" class=""><div class="">On 5 Oct 2017, at 21:25, Gavin Abo <<a href="mailto:gsabo@crimson.ua.edu" class="">gsabo@crimson.ua.edu</a>> wrote:</div><br class="Apple-interchange-newline"><div class="">
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<font face="Times New Roman" class="">I don't know if it helps or not:<br class="">
<br class="">
</font><font face="Times New Roman" class="">I could be wrong, but I believe
XCrySDen has a bug for the b-centered monoclinic:<br class="">
</font><br class="">
<font face="Times New Roman" class=""><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 class="">
<font face="Times New Roman" class=""><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 class="">
<br class="">
However, I haven't looked into it further.<br class="">
<br class="">
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 class="">
</font><br class="">
<div class="moz-cite-prefix">On 10/5/2017 5:01 AM, Marcelo Barbosa
wrote:<br class="">
</div>
<blockquote type="cite" cite="mid:5AF76C07-547C-42DF-8A32-AC3700C8765C@gmail.com" class="">
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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 class="">
<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" class=""><Brillouin
zone.png></span></div>
</blockquote>
</div>
</div>
</div>
</blockquote>
</div>
</div>
</blockquote>
</div>
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