<div dir="auto"><div data-smartmail="gmail_signature" dir="auto"><br></div><div class="gmail_quote" dir="auto"><div dir="ltr" class="gmail_attr">On Mon, 28 Dec 2020, 07:49 Sitangshu Bhattacharya, <<a href="mailto:sitangshu@iiita.ac.in">sitangshu@iiita.ac.in</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr"><div>Dear users,</div><div><br></div><div>This would probably be a very silly question: how can I generate the k points for band calculation along the high symmetry direction using kpoints.x with weight 1? <br></div></div></blockquote></div><div dir="auto"><br></div><div dir="auto">What's wrong with doing it by hand using tpiba_b or crystal_b input method for K_POINTS? (Check the manual for details)</div><div dir="auto"><br></div><div dir="auto">Cheers</div><div dir="auto">.</div><div class="gmail_quote" dir="auto"><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr"><div></div><div>I know the method using xcrysden or so...</div><div>The "kpoint.x" method I find useful for massive parallel coding. I tried running the binary, but the weights have changed. Is there a trick to get something like this, for example in case of silicon bulk:<br></div><div></div><div></div><div><span style="font-family:times new roman,serif">K_POINTS { crystal }<br>31<br> 1.00000000 1.00000000 1.00000000 1.00000000 <br> 0.90000000 0.95000000 0.95000000 1.00000000 <br> 0.80000000 0.90000000 0.90000000 1.00000000 <br> 0.70000000 0.85000000 0.85000000 1.00000000 <br> 0.60000000 0.80000000 0.80000000 1.00000000 <br> 0.50000000 0.75000000 0.75000000 1.00000000 <br> 0.40000000 0.70000000 0.70000000 1.00000000 <br> 0.30000000 0.65000000 0.65000000 1.00000000 <br> 0.20000000 0.60000000 0.60000000 1.00000000 <br> 0.10000000 0.55000000 0.55000000 1.00000000 <br> 0.00000000 0.50000000 0.50000000 1.00000000 <br> 0.00000000 0.45000000 0.45000000 1.00000000 <br> 0.00000000 0.40000000 0.40000000 1.00000000 <br> 0.00000000 0.35000000 0.35000000 1.00000000 <br> 0.00000000 0.30000000 0.30000000 1.00000000 <br> 0.00000000 0.25000000 0.25000000 1.00000000 <br> 0.00000000 0.20000000 0.20000000 1.00000000 <br> 0.00000000 0.15000000 0.15000000 1.00000000 <br> 0.00000000 0.10000000 0.10000000 1.00000000 <br> 0.00000000 0.05000000 0.05000000 1.00000000 <br> 0.00000000 0.00000000 0.00000000 1.00000000 <br> 0.05000000 0.00000000 0.00000000 1.00000000 <br> 0.10000000 0.00000000 0.00000000 1.00000000 <br> 0.15000000 0.00000000 0.00000000 1.00000000 <br> 0.20000000 0.00000000 0.00000000 1.00000000 <br> 0.25000000 0.00000000 0.00000000 1.00000000 <br> 0.30000000 0.00000000 0.00000000 1.00000000 <br> 0.35000000 0.00000000 0.00000000 1.00000000 <br> 0.40000000 0.00000000 0.00000000 1.00000000 <br> 0.45000000 0.00000000 0.00000000 1.00000000 <br> 0.50000000 0.00000000 0.00000000 1.00000000 </span></div><div><br></div><div><br></div><div>Any trick would be greatly admired!</div><div><br></div><div><br></div><div>Regards,<br><div dir="ltr" data-smartmail="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><font size="3">**********************************************</font></div><div><font size="3">Sitangshu Bhattacharya (সিতাংশু ভট্টাচার্য), Ph.D<br></font></div><div><font size="3">Assistant Professor,</font></div><div><font size="3">Room No. 2221, CC-1,<br>Electronic Structure Theory Group,<br>Department of Electronics and Communication Engineering,<br>Indian Institute of Information Technology-Allahabad<br></font></div><font size="3"><span>Uttar Pradesh 211 012</span><br>India<br>Telephone: 91-532-2922000 Extn.: 2131<br>Web-page: <a href="http://profile.iiita.ac.in/sitangshu/" target="_blank" rel="noreferrer">http://profile.iiita.ac.in/sitangshu/</a><br>Institute: <a href="http://www.iiita.ac.in/" target="_blank" rel="noreferrer">http://www.iiita.ac.in/</a><br><br></font></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div>
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