<html>
<head>
<meta http-equiv="Content-Type" content="text/html; charset=utf-8">
</head>
<body dir="auto">
<div>This happens when an integer does not fit into the write format. It can occur for some irrational numbers that are represented as a division of two integers, which is the WIEN2k way of writing the k-list.</div>
<div><br>
</div>
<div>My workaround for this problem is to use this Matlab or Octave utility:</div>
<div>https://github.com/rubel75/fold2Bloch-Wien2k/blob/master/utils/fold.m</div>
<div><br>
</div>
<div>You need to provide “kpath”, which can be taken from XCrySDen output files. I forgot the exact file name, but XCrySDen stores another file, not “klist_band”, that contains all details of your k-path. I think you need the section of this output file that
gives the coordinates of the selected points in the _primitive_ BZ.</div>
<div><br>
</div>
<div>Then “npath” gives the number of intermediate points for each segment, one number per segment. Usually, these numbers are set proportional to the length of each segment in reciprocal space. Set “Dp2s” to the 3x3 identity matrix. Do not change “toldk”.
Later in the code, you will see a section called “% clean up”. Remove it. After you run the code, it will create “case.klist_band”. The algorithm is designed such that it always finds a set of integers that fits into the format.</div>
<div><br>
</div>
<div>I hope it will help,</div>
<div>Oleg</div>
<div>
<div dir="ltr"><br>
<blockquote type="cite">On Feb 28, 2026, at 00:06, عبدالرزاق خيرالدين <aalarrkh@gmail.com> wrote:<br>
<br>
</blockquote>
</div>
<blockquote type="cite">
<div dir="ltr"><!-- Maroon Banner v2, 20250708 -->
<div style="background-color: #ffffff; color: #323130; border-left: 5px solid #7A003C; padding: 5px 7px 5px ;">
<strong>Caution:</strong> External email. </div>
<div>
<div dir="auto">Hi, When I use xcrysden to create a path for the bandstructure, and upon reaching the steps to transfer select kpoints to WIEN2k in the supporting information file, the coordinates become ******, so the code couldn't continue (For Monoclinic
primitive cell) but when I select conventional, I don't encounter the problem.</div>
</div>
<span>_______________________________________________</span><br>
<span>Wien mailing list</span><br>
<span>Wien@zeus.theochem.tuwien.ac.at</span><br>
<span>http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</span><br>
<span>SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</span><br>
</div>
</blockquote>
</div>
</body>
</html>