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<div class="moz-cite-prefix">On 04/03/2023 04:04, paul via users
wrote:<br>
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<p class="MsoNormal"><span style="font-size:11.0pt" lang="EN-US">Hi,
<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt" lang="EN-US">To
calculate dielectric constant, do we have to terminate
dangling-bond (if it exits) with H?<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt" lang="EN-US">Best
regards, </span></p>
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<p>Not necessarily, but if you want the static dielectric tensor
(from linear response in the phonon code) you absolutely need an
insulator. If your system s metallic, you can still compute the
complex dielectric tensor with the epsilon.x code. I don't know if
what you compute would make sense physically, it depends on the
details.<br>
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<p>hth<br>
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<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/"
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