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<p>Dear all,</p>
<p>Thank you very much for your suggestions.</p>
<p>@Pietro: Do I understand you correctly that there is already some
work in progress on making bandUP compatible with the newest QE
version? Please let me know if there is any way I can help, e.g.
with testing the code.<br>
</p>
<p>Best regards,</p>
<p>Dominik<br>
</p>
<div class="moz-cite-prefix">On 14.01.20 10:19, Pietro Delugas
wrote:<br>
</div>
<blockquote type="cite"
cite="mid:ababf924-9424-f323-56d2-5d540f2ec7f1@sissa.it">
<meta http-equiv="Content-Type" content="text/html; charset=UTF-8">
<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"
moz-do-not-send="true">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"
moz-do-not-send="true">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"
moz-do-not-send="true">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>
_______________________________________________ <br>
Quantum ESPRESSO is supported by MaX (<a
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<br>
</blockquote>
<br>
</blockquote>
<br>
<br>
<br>
</blockquote>
<br>
</blockquote>
<br>
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<pre class="moz-quote-pre" wrap="">_______________________________________________
Quantum ESPRESSO is supported by MaX (<a class="moz-txt-link-abbreviated" href="http://www.max-centre.eu/quantum-espresso">www.max-centre.eu/quantum-espresso</a>)
users mailing list <a class="moz-txt-link-abbreviated" href="mailto:users@lists.quantum-espresso.org">users@lists.quantum-espresso.org</a>
<a class="moz-txt-link-freetext" href="https://lists.quantum-espresso.org/mailman/listinfo/users">https://lists.quantum-espresso.org/mailman/listinfo/users</a></pre>
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