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<blockquote type="cite"
cite="mid:bf1b1e18-7f47-4e85-95b1-fcace77b8f03@cln93.vscht.cz">
<blockquote type="cite">the atoms in input and output are in the
same order. Even if you specify crystal_sg the multiplicity is
known from the start (or you could use different species names
for each if you wanted to). Is there a specific reason that
prevents you from using this?
<br>
</blockquote>
</blockquote>
<p>Hello,</p>
<p>I'm pretty sure QE does not touch the coordinates in general. It
will happen if you set refold_pos=.true. (so, don't use it). It
may also happen in NEB. <br>
</p>
<p>cheers<br>
</p>
<p><br>
</p>
<blockquote type="cite"
cite="mid:bf1b1e18-7f47-4e85-95b1-fcace77b8f03@cln93.vscht.cz">
<br>
One more notice to this topic - QE transforms atoms coordinates to
be inside cell. So direct comparison of orignal coordinates is
impossible.
<br>
We must find backward crystallographic transformation of atoms to
the original positions (as e.g. stored in CIF files) ...
<br>
<br>
Is there any way to set QE in a mode working with original
coordinates (or reverse the transformation witch QE had done and
it know what was done) ?
<br>
<br>
Michal <br>
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</blockquote>
<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>
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class="moz-txt-link-freetext">http://www.impmc.upmc.fr/~paulatto/</a>
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