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<p>Hello,</p>
<p>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>
</p>
<p>kind regards</p>
<p><br>
</p>
<div class="moz-cite-prefix">On 28/05/2025 17:11, Husak Michal via
users wrote:<br>
</div>
<blockquote type="cite"
cite="mid:4f4bc06a681f415fb59776c8773a5699@vscht.cz">
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Hi all<br>
<br>
We search for a metod how to identify correspondence betwen atoms
on QE input and atoms in QE .out files.<br>
<br>
1) QE does not support atom labels = the most reliable method can
not be used<br>
2) We tested atom pairing based on position - it does not work
when atom position change significanty<br>
<br>
The target is to monitor input atoms positions changes during
structure geometry optimization (experimental X-ray structure
verification).<br>
<br>
Any idea is welcome.<br>
<br>
Michal Husak<br>
UCT Prague<br>
<br>
<br>
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