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<p><font size="-1">And the lattice axes and atomic positions are
also written in the xml file, always in Bohr units. </font><br>
</p>
<div class="moz-cite-prefix">On 06/11/19 17:24, Andrea Ferretti
wrote:<br>
</div>
<blockquote type="cite"
cite="mid:alpine.DEB.2.20.1911061721330.3902@potzie">
<br>
<br>
Dear Franziska,
<br>
<br>
<blockquote type="cite">
<br>
lattice parameter (alat) = 19.3413 a.u.
<br>
</blockquote>
<br>
here a.u. stands for atomic units, i.e. Bohr in the specific case
of a length (more generally, Ry-atomic units are typically used)
<br>
<br>
take care
<br>
Andrea
<br>
<br>
<blockquote type="cite">
<br>
We want to extract geometric data, i.e. atomic positions and
lattice parameter, from Quantum Espresso (pw.x) output files, in
<br>
order to upload the structures to our open repository
(ioChemBD).
<br>
<br>
When running a single-point calculation (calculation='scf'),
however, the crystal axis and atomic positions are only given in
<br>
"alat" units. And the lattice parameter is given in arbitrary
units, e.g. lattice parameter (alat) = 19.3413 a.u.
<br>
How is it possible to parse the output files and retrieve the
exact coordinates (best, in angstrom). Could that information be
<br>
added to the pw.x. scf output? We want to avoid parsing the
input files as they might be altered during different
calculation
<br>
steps.
<br>
<br>
Thank you!
<br>
<br>
Best regards,
<br>
<br>
Franziska
<br>
<br>
<br>
</blockquote>
<br>
<br>
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</blockquote>
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