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<p><font size="-1">Dear all</font></p>
<p><font size="-1">I am preparing the PR for the bandUP repository.
As soon as ready I will let you know. <br>
</font></p>
<p><font size="-1">Pietro <br>
</font></p>
<div class="moz-cite-prefix">On 14/01/20 09:47, Andrea Ferretti
wrote:<br>
</div>
<blockquote type="cite"
cite="mid:alpine.DEB.2.20.2001140943590.6016@potzie">
<br>
Dear Dominik,
<br>
<br>
<blockquote type="cite">
<br>
I firmly believe that you should opt for implementing the new
XML scheme inside BundUP or, if lacking time, use OLD_XML with
QE 6.3 as already suggested.
<br>
</blockquote>
<br>
in case you are interested in following this path, here
<br>
<a class="moz-txt-link-freetext" href="https://github.com/yambo-code/yambo/tree/master/interfaces/p2y">https://github.com/yambo-code/yambo/tree/master/interfaces/p2y</a>
<br>
<br>
you can find a small library (qexsd_p2y.F) to read the new XML fmt
of QE, which parallels the one used for the old format (qexml.F).
<br>
Passing from one to the other should be quite straighforward.
<br>
<br>
<blockquote type="cite">That being said, stimulated by your
question, I went back to the code I wrote a few years ago as an
exercise: <a class="moz-txt-link-freetext" href="https://bitbucket.org/bonfus/unfold-x">https://bitbucket.org/bonfus/unfold-x</a> .
<br>
</blockquote>
<br>
@Pietro: thanks for pointing out
<br>
<br>
<br>
Andrea
<br>
<br>
<br>
<blockquote type="cite">It happens to be working with QE v6.5, it
just needed a couple of minor changes that I just pushed to the
repository.
<br>
<br>
If, for no good reason, you happen to give it a try, just let me
know.
<br>
<br>
Best regards,
<br>
Pietro
<br>
<br>
<br>
On 1/13/20 6:51 PM, Oleksandr Motornyi wrote:
<br>
<blockquote type="cite">Hi Dominik,
<br>
<br>
I did give it ago about 1.5 years ago with QE6.3 if I remember
correctly compiled with the OLD_XML flag (it was dropped in
later releases), so I believe that unless you need some very
new features you probably can use slightly older version.
<br>
<br>
Best regards,
<br>
<br>
On 13/01/2020 16:55, Dominik Gresch wrote:
<br>
<blockquote type="cite">Dear QE community,
<br>
<br>
I am looking for recommendations as to which code to use for
unfolding a supercell band structure.
<br>
<br>
I did find the BandUP code
(<a class="moz-txt-link-freetext" href="https://github.com/band-unfolding/bandup">https://github.com/band-unfolding/bandup</a>), but it seems the
code does not support the new XML format of Quantum
Espresso.
<br>
<br>
Does anyone know of an unfolding code that works with the
latest QE version? If not, I would also be glad to hear your
experience with the BandUP code, to know if it might be
worth it to implement this support myself.
<br>
<br>
Thank you and best regards,
<br>
Dominik Gresch
<br>
---
<br>
Simulation Engineer, Microsoft Quantum
<br>
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<br>
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<br>
</blockquote>
<br>
</blockquote>
<br>
<br>
<br>
</blockquote>
<br>
</blockquote>
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