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<blockquote type="cite"
cite="mid:DU2PR01MB82627853D04ACF82A857FFEFCD7FA@DU2PR01MB8262.eurprd01.prod.exchangelabs.com">
<div class="elementToProof"
style="text-align: left; text-indent: 0px; margin: 8px 0px 4px; display: block; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">optimization
using Quantum ESPRESSO:</div>
<ul
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<li
style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
<span style="font-weight: 600;" role="presentation">VC-RELAX</span> gave
a lattice constant of
<span style="font-weight: 600;" role="presentation">4.23 Å</span></li>
<li
style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
<span style="font-weight: 600;" role="presentation">RELAX</span> gave
a lattice constant of
<span style="font-weight: 600;" role="presentation">5.82 Å</span></li>
</ul>
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</blockquote>
<p>Hello,</p>
<p>"relax" does not give you a lattice constant, it uses whatever
you gave it in input. If I were you, I would wonder why my initial
guess was so far off (i.e. does it come from experiment, from
literature calculations) and if there is a chance that my input
was completely wrong (wrong convergence or wrong geometry).</p>
<p>hth<br>
</p>
<p><br>
</p>
<blockquote type="cite"
cite="mid:DU2PR01MB82627853D04ACF82A857FFEFCD7FA@DU2PR01MB8262.eurprd01.prod.exchangelabs.com">
<div class="elementToProof"
style="text-align: left; text-indent: 0px; margin: 8px 0px 4px; display: block; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">I'm
a bit confused about which lattice constant I should use for my
subsequent calculations. Could anyone advise on which value is
more appropriate, or explain why there is such a difference
between the two?</div>
<div class="elementToProof"
style="text-align: left; text-indent: 0px; margin: 8px 0px 4px; display: block; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
Thank you in advance for your help!</div>
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<b>Jonathan KONYI , PhD Student</b></div>
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Centre Africain d'Excellence sur les Batteries(CAEB)</div>
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<span style="font-size: 14pt; color: rgb(23, 78, 134);"><b><i>Université
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<pre wrap="" class="moz-quote-pre">_______________________________________________________________________________
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<div class="moz-signature">-- <br>
<small>Dr. Lorenzo Paulatto<br>
IR IMPMC - CNRS UMR 7590 / Sorbonne Université / MNHN <br>
phone: +33 (0)1 442 79822 / telegram: lpaulatto<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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