<html><head>
<meta http-equiv="Content-Type" content="text/html; charset=utf-8">
</head>
<body>
<p>Dear Md. Jahid Hasan Sagor,</p>
<p> usually when drawing a dispersion plot in an fcc crystal the
bit that goes from \Gamma to X passing through K is a dispersion
calculated along the so called \Sigma direction with k=(\csi,
\csi, 0) which for \csi=0 is \Gamma, for \csi=0.75 is K and for
\csi=1.0 is (1.0,1.0,0.0) = (0.0,0.0,1.0)-(1.0,1.0,1.0) which is
equivalent to X. This is also why the length of the K-X panel is
typically 1/3 of the one of the \Gamma-K panel.<br>
</p>
<p> stefano de Gironcoli<br>
</p>
<div class="moz-cite-prefix">On 30/10/24 19:36, Md. Jahid Hasan
Sagor wrote:<br>
</div>
<blockquote type="cite" cite="mid:CAC5Hid-78qWppGrcBb_SnLBrqp6KbY2gUfXMOSwZshfnrQbyyQ@mail.gmail.com">
<div dir="ltr">
<div dir="ltr">Hi,</div>
<div dir="ltr"><br>
</div>
<div dir="ltr">I calculated phonon dispersion and compared it
with other studies. However, dispersion is matched with every
k direction except X-K. Would you please tell me how to solve
the issue? Should I use a different pseudopotential? I am
sharing here the details calculation if you can help.</div>
<div dir="ltr">Here is my result. At K, the graph is not smooth
at all. When I compared with other studies, I found the
mismatch along the X-K direction.
<div><br>
</div>
<div><img src="cid:part1.UQnhF7qK.mZTnFUyT@sissa.it" alt="image.png" class="gmail-CToWUd gmail-a6T" tabindex="0" style="cursor: pointer; outline: 0px;" width="542" height="363"><br>
</div>
<div>Here is my <a href="http://scf.in/" target="_blank" moz-do-not-send="true">scf.in</a></div>
<div><img src="cid:part2.l2Jpvh0t.PU0W3Jsv@sissa.it" alt="image.png" class="gmail-CToWUd gmail-a6T" tabindex="0" style="cursor: pointer; outline: 0px;" width="324" height="429"><br>
</div>
<div>Here is my <a href="http://ph.in/" target="_blank" moz-do-not-send="true">ph.in</a></div>
<div><img src="cid:part3.sr188Juk.4k7zF7re@sissa.it" alt="image.png" class="gmail-CToWUd" width="204" height="174"><br>
</div>
<div>Here is my <a href="http://q2r.in/" target="_blank" moz-do-not-send="true">q2r.in</a></div>
<div><img src="cid:part4.lXvcpXNs.AS2liQvp@sissa.it" alt="image.png" class="gmail-CToWUd" width="138" height="89"><br>
</div>
<div>And finally, this is matdyn.x</div>
<div><img src="cid:part5.0gaFlnXp.VzKo2AX1@sissa.it" alt="image.png" class="gmail-CToWUd" width="188" height="201"><br>
</div>
<div><br>
</div>
<div>Thank you so much. I used plotband.x and gnuplot to plot
the dispersion curve.</div>
<div><br>
</div>
<div>Best</div>
<font color="#888888">
<div>Md Jahid Hasan Sagor</div>
<div>PhD student</div>
<div>Mechanical Engineering</div>
<div>University of Maine</div>
<div><br>
</div>
</font></div>
</div>
<br>
<fieldset class="moz-mime-attachment-header"></fieldset>
<pre class="moz-quote-pre" wrap="">_______________________________________________
The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
_______________________________________________
Quantum ESPRESSO is supported by MaX (<a class="moz-txt-link-abbreviated" href="http://www.max-centre.eu">www.max-centre.eu</a>)
users mailing list <a class="moz-txt-link-abbreviated" href="mailto:users@lists.quantum-espresso.org">users@lists.quantum-espresso.org</a>
<a class="moz-txt-link-freetext" href="https://lists.quantum-espresso.org/mailman/listinfo/users">https://lists.quantum-espresso.org/mailman/listinfo/users</a></pre>
</blockquote>
</body>
</html>