<html>
<head>
<meta http-equiv="Content-Type" content="text/html; charset=us-ascii">
</head>
<body>
<div class="" style="word-wrap:break-word; line-break:after-white-space">If you refer to the sharp change in slope around K, you need to make a jump from K to U. These two points are equivalent. Attached please see one that I did a while back.
<div class=""><br class="">
</div>
<div class="">Cheers,</div>
<div class="">Vahid</div>
<div class=""><br class="">
</div>
<div class="">Vahid Askarpour<br class="">
Department of physics and atmospheric science<br class="">
Dalhousie University<br class="">
Halifax, NS<br class="">
CANADA</div>
<div class=""><br class="">
</div>
<div class=""></div>
</div>
<div class="" style="word-wrap:break-word; line-break:after-white-space">
<div class=""><br class="">
<div><br class="">
<blockquote type="cite" class="">
<div class="">On Sep 9, 2021, at 1:24 PM, Paolo Giannozzi <<a href="mailto:p.giannozzi@gmail.com" class="">p.giannozzi@gmail.com</a>> wrote:</div>
<br class="x_Apple-interchange-newline">
<div class="">
<meta content="text/html; charset=utf-8" class="">
<div class="">
<table align="center" border="0" cellpadding="0" cellspacing="0" width="100%" class="" style="padding:10px 0 10px 0">
<tbody class="">
<tr class="">
<td class="" style="line-height:0px; font-size:0px">
<table align="center" border="0" cellpadding="0" cellspacing="0" class="" style="background:#707372; background-color:#707372; width:100%; border-radius:5px; overflow:hidden">
<tbody class="">
<tr class="">
<td class="" style="border-top:solid 8px #fbe122; padding:4px 8px; text-align:left; vertical-align:top">
<table role="presentation" border="0" cellpadding="0" cellspacing="0" class="">
<tbody class="">
<tr class="">
<td align="left" class="">
<div class="" style="font-family:Arial,sans-serif; font-size:12px; line-height:16px; text-align:left; color:#ffffff">
<span class="" style="font-weight:bold; font-size:12px">CAUTION:</span> The Sender of this email is not from within Dalhousie.</div>
</td>
</tr>
</tbody>
</table>
</td>
</tr>
</tbody>
</table>
</td>
</tr>
</tbody>
</table>
<div class="">
<div dir="ltr" class="">
<div class="">You mean: reproduce another calculation, or experiments? How is the "al.ph.bands.eps" graph obtained?</div>
<div class=""><br class="">
</div>
<div class="">Anyway: I don't see anything wrong in the data, apart from self-consistency thresholds that are a little bit too large (setting thr_conv=1.0e-10 in the scf input and - more importantly - tr2_ph=1.0e-14 or smaller in the phonon input, improves
the reliability of the calculation at the price of one second CPu or so).</div>
<div class=""><br class="">
</div>
<div class="">Paolo<br class="">
</div>
<div class=""></div>
</div>
<br class="">
<div class="x_gmail_quote">
<div dir="ltr" class="x_gmail_attr">On Thu, Sep 9, 2021 at 5:36 AM Jacopo Simoni via users <<a href="mailto:users@lists.quantum-espresso.org" target="_blank" class="">users@lists.quantum-espresso.org</a>> wrote:<br class="">
</div>
<blockquote class="x_gmail_quote" style="margin:0px 0px 0px 0.8ex; border-left:1px solid rgb(204,204,204); padding-left:1ex">
<div dir="ltr" class="">
<div class="">Dear QE users,</div>
<div class="">I am trying to reproduce the phonon dispersion of FCC aluminum, and overall looks correct except around the K point in the FBZ. I tried everything to solve the issue but I am not able to get rid of it.</div>
<div class="">I attach here the band plot, in addition I upload all the input SCF and PH calculations, I appreciate any suggestion.</div>
<div class=""><br class="">
</div>
<div class="">Thanks in advance,</div>
<div class="">Jacopo Simoni, Lawrence Berkeley National Lab.<br class="">
</div>
</div>
_______________________________________________<br class="">
Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu/" rel="noreferrer" target="_blank" class="">www.max-centre.eu</a>)<br class="">
users mailing list <a href="mailto:users@lists.quantum-espresso.org" target="_blank" class="">
users@lists.quantum-espresso.org</a><br class="">
<a href="https://lists.quantum-espresso.org/mailman/listinfo/users" rel="noreferrer" target="_blank" class="">https://lists.quantum-espresso.org/mailman/listinfo/users</a></blockquote>
</div>
<br clear="all" class="">
<br class="">
-- <br class="">
<div dir="ltr" class="">
<div dir="ltr" class="">
<div class="">
<div dir="ltr" class="">
<div class="">Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,<br class="">
Univ. Udine, via delle Scienze 206, 33100 Udine, Italy<br class="">
Phone +39-0432-558216, fax +39-0432-558222<br class="">
<br class="">
</div>
</div>
</div>
</div>
</div>
</div>
</div>
_______________________________________________<br class="">
Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu" class="">www.max-centre.eu</a>)<br class="">
users mailing list <a href="mailto:users@lists.quantum-espresso.org" class="">users@lists.quantum-espresso.org</a><br class="">
<a href="https://lists.quantum-espresso.org/mailman/listinfo/users" class="">https://lists.quantum-espresso.org/mailman/listinfo/users</a></div>
</blockquote>
</div>
<br class="">
</div>
</div>
</body>
</html>