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<p>Hello,</p>
<p>it looks to me like your phonons are correct, but the matdyn path
may not be.</p>
<p>The X->W->X line is actually quite tricky, because you are
going from a X point on the border of the 1st Brillouin zone to an
equivalent X (let's call it X²) point on the border of the 2nd
zone, afterward, the X²→K path is also different. I don't think
that the syntax you used for matdyn can capture this.</p>
<p>The coordinates of the "X" and "X²" point in units of 2pi/alat
are:</p>
<p><span style="font-family:monospace">1.0000000000 0.0000000000
0.0000000000 X <br>
1.0000000000 1.0000000000 0.0000000000 X²<br>
</span></p>
<span style="font-family:monospace">Then, the line that from X² goes
back to Gamma passes through one of the K points on the border of
the 1st BZ, which has coordinates<br>
</span>
<p><span style="font-family:monospace">0.7500000000 0.7500000000
0.0000000000 K<br>
</span> </p>
<p><span style="font-family:monospace"></span></p>
<div class="moz-cite-prefix">(again in units of 2pi/alat<span
style="font-family:monospace">) The path is simply:<br>
</span></div>
<span style="font-family:monospace"><span
style="color:#000000;background-color:#ffffff;"> </span></span><br>
<div class="moz-cite-prefix"><span style="font-family:monospace">0.0000000000
0.0000000000 0.0000000000 Γ <br>
1.0000000000 0.0000000000 0.0000000000 X </span></div>
<div class="moz-cite-prefix"><span style="font-family:monospace">
-- k is somewhere here --<br>
</span></div>
<div class="moz-cite-prefix"><span style="font-family:monospace">1.0000000000
1.0000000000 0.0000000000 X <br>
0.0000000000 0.0000000000 0.0000000000 Γ <br>
0.5000000000 0.5000000000 0.5000000000 L<br>
<br>
<br>
</span></div>
<div class="moz-cite-prefix">hth</div>
<div class="moz-cite-prefix"><br>
</div>
<div class="moz-cite-prefix">p.s. I.e. as Stefano said.<br>
</div>
<div class="moz-cite-prefix"><br>
</div>
<p></p>
<div class="moz-cite-prefix">On 30/10/2024 19:34, Md. Jahid Hasan
Sagor wrote:<br>
</div>
<blockquote type="cite"
cite="mid:CAC5Hid9958J+wvmnLJzciURU8+D59eB3bC3U1ibcyexufc=ODA@mail.gmail.com">
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<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 d<span style="white-space: pre-wrap">org/mailman/listinfo/users</span></div>
</div>
</blockquote>
<div class="moz-signature">-- <br>
<small>Dr. Lorenzo Paulatto<br>
IdR @ IMPMC - CNRS UMR 7590 & Sorbonne Université<br>
phone: +33 (0)1 442 79822 / skype: paulatz<br>
<a href="http://www.impmc.upmc.fr/~paulatto/"
class="moz-txt-link-freetext">http://www.impmc.upmc.fr/~paulatto/</a>
- <a href="https://anharmonic.github.io/"
class="moz-txt-link-freetext">https://anharmonic.github.io/</a><br>
23-24/423 B115, 4 place Jussieu 75252 Paris CX 05<small></small></small></div>
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