<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="">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="">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="">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="">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="">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><br class="">______________________________<wbr class="">_________________<br class="">
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