<html>
<head>
<meta http-equiv="Content-Type" content="text/html; charset=utf-8">
</head>
<body dir="auto">
Dear Asif,
<div><br>
</div>
<div>thank you for the detailed description! It will allow me to recreate the case on my end. I will get back soon. <span style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0);"> </span><span style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0);">I assume
you deal with MoS2?</span></div>
<div><br>
</div>
<div>Best regards </div>
<div>Oleg<br>
<div dir="ltr"><br>
<blockquote type="cite">On Jan 8, 2022, at 12:47, Asif Ali <asifa@iiserb.ac.in> wrote:<br>
<br>
</blockquote>
</div>
<blockquote type="cite">
<div dir="ltr">
<div dir="ltr">
<div>
<div>Dear Wien2k users,</div>
<div><br>
</div>
<div>I am calculating band structure for 2x2x2 supercell of hexagonal MX2 TMDC. The required K-path is G (0 0 0) - M (1/2 0 0) - K (1/3 1/3 0) - G. But the unfolded band plot has some additional bands in M-K direction.</div>
<div><br>
</div>
<div>Below I describe the steps used for unfolding using fold2bloch tool:</div>
<div><br>
</div>
<div>To get the folded k-path, fold.m file is used (<a href="https://github.com/rubel75/fold2Bloch-Wien2k/blob/master/Utils/ubs_dots.m" target="_blank">https://github.com/rubel75/fold2Bloch-Wien2k/blob/master/Utils/ubs_dots.m</a>).<br>
</div>
<div>And used this path for "x lapw1 -band".</div>
<div><br>
</div>
<div>Copied the case.vector, case.struct, case.klist_band to f2b folder and successfully run " fold2Bloch -c case.vector 2:2:2"<br>
</div>
<div><br>
</div>
<div>The plotted band structure using matlab script looks fine (compared with the parent unit cell). </div>
<div>But the problem is that there are some extra bands appearing in the K-M direction. For example, the band in M-K direction beginning from -0.4 eV, should not be present. <br>
</div>
<div><br>
</div>
<div>--modification in fold.m <span style="white-space:pre-wrap"><br>
</span></div>
<div><span style="white-space:pre-wrap">kpath = [0 0 0;</span></div>
<div><span style="white-space:pre-wrap">1/2 0 0;</span><span style="white-space:pre-wrap"></span><span style="white-space:pre-wrap"><br>
</span></div>
<div><span style="white-space:pre-wrap">1/3 1/3 0;</span><span style="white-space:pre-wrap"></span><span style="white-space:pre-wrap"><br>
</span></div>
<div><span style="white-space:pre-wrap">0 0 0]; <span style="color:rgb(2,128,9)">
% desired k-path after unfolding</span></span></div>
<div></div>
<div><br>
</div>
<div>--generated case.klist_band is attached (LDA.klist)</div>
<div><br>
</div>
<div>--ubs_dots.m modified<span style="white-space:pre-wrap"><span style="color:rgb(2,128,9)"><br>
</span></span></div>
<div><span style="white-space:pre-wrap"><span style="color:rgb(2,128,9)">%% Init. parameters</span></span><span style="white-space:pre-wrap"><br>
</span></div>
<div><span style="white-space:pre-wrap">KPATH = </span><span style="white-space:pre-wrap">[0 0 0;</span></div>
<div><span style="white-space:pre-wrap">1/2 0 0;</span><span style="white-space:pre-wrap"></span><span style="white-space:pre-wrap"><br>
</span></div>
<div><span style="white-space:pre-wrap">1/3 1/3 0;</span></div>
<div><span style="white-space:pre-wrap">0 0 0]; </span><span style="white-space:pre-wrap;color:rgb(2,128,9)">% k-point path</span></div>
<div><span style="white-space:pre-wrap">FOLDS = [2 2 2]; <span style="color:rgb(2,128,9)">
% multiplicity in the corresponding directions used when constructing the super-cell</span></span><span style="white-space:pre-wrap"></span><span style="white-space:pre-wrap"><br>
</span></div>
<div><span style="white-space:pre-wrap">KLABEL = {<span style="color:rgb(170,4,249)">'G'</span>;
<span style="color:rgb(170,4,249)">'M'</span>;<span style="color:rgb(170,4,249)">'K'</span>;<span style="color:rgb(170,4,249)">'G'</span>};</span>
<div style="font-size:10pt;font-family:Menlo,Monaco,Consolas,"Courier New",monospace">
<span style="white-space:pre-wrap">finpt = <span style="color:rgb(170,4,249)">'LDA.f2b'</span>;
<span style="color:rgb(2,128,9)">% input file name</span></span></div>
<div style="font-size:10pt;font-family:Menlo,Monaco,Consolas,"Courier New",monospace">
<span style="white-space:pre-wrap"><span style="color:rgb(2,128,9)"><br>
</span></span></div>
<span style="white-space:pre-wrap"></span></div>
<div>--generated plot, unfoldedband.jpg (I can send a better quality figure by email)</div>
<div><br>
</div>
<div>Please help me to resolve this issue. </div>
<div><br>
</div>
<div>Thankyou and Regards</div>
<div>Asif Ali</div>
</div>
<div><br>
</div>
-- <br>
<div dir="ltr" data-smartmail="gmail_signature">
<div dir="ltr">
<div dir="ltr">
<div dir="ltr">
<div dir="ltr">
<div dir="ltr">
<div dir="ltr"><span style="font-family:"times new roman",serif"><span style="color:rgb(0,0,0);font-size:small">-------------------------------------------------------------------</span><br>
</span>
<div><span style="font-family:arial,helvetica,sans-serif"><font size="4">Asif Ali</font></span></div>
<div>
<div>
<p style="margin-top:0pt;margin-bottom:0pt;margin-left:0in;direction:ltr;word-break:normal">
<span style="font-family:"times new roman",serif"><font size="2" color="#000000">PhD student, Department of Physics</font></span></p>
<p style="margin-top:0pt;margin-bottom:0pt;margin-left:0in;direction:ltr;word-break:normal">
<span style="font-family:"times new roman",serif"><font size="2" color="#000000">Indian Institute of Science Education and Research Bhopal</font></span></p>
<p style="margin-top:0pt;margin-bottom:0pt;margin-left:0in;direction:ltr;word-break:normal">
<span style="font-family:"times new roman",serif"><font size="2" color="#000000">Bhopal Bypass Road, Bhauri</font></span></p>
<p style="margin-top:0pt;margin-bottom:0pt;margin-left:0in;direction:ltr;word-break:normal">
<span style="font-family:"times new roman",serif"><font size="2" color="#000000">Bhopal - 462 066, M.P. (INDIA)</font></span></p>
</div>
</div>
<div><span style="font-family:"times new roman",serif"><span style="color:rgb(0,0,0);font-size:small">-------------------------------------------------------------------</span></span></div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
<div><unfoldedband.jpg></div>
<div><LDA.klist></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>