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<div class="moz-cite-prefix">On 17/03/2025 00:30, Fnukal Frantisek
via users wrote:<br>
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<p>When I use pw.x (doing SCF calculations), the atoms that do
not lie inside the basic cell are automatically re-positioned
so that they do lie inside the basic cell (I came to this
conclusion by analyzing the pw.x output file)</p>
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<p>They aren't! Except in NEB, and only if you explicitly ask for
it. Do you have some example where this happens?</p>
<p>Kind regards<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://people.impmc.fr/lpaulatto/"
class="moz-txt-link-freetext">http://people.impmc.fr/lpaulatto/</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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