Dear all
I am preparing the PR for the bandUP repository. As soon as ready I
will let you know.
Pietro
On 14/01/20 09:47, Andrea Ferretti wrote:
Dear Dominik,
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.
in case you are interested in following this path, here
https://github.com/yambo-code/yambo/tree/master/interfaces/p2y
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).
Passing from one to the other should be quite straighforward.
That being said, stimulated by your question, I went back to the code
I wrote a few years ago as an exercise:
https://bitbucket.org/bonfus/unfold-x .
@Pietro: thanks for pointing out
Andrea
It happens to be working with QE v6.5, it just needed a couple of
minor changes that I just pushed to the repository.
If, for no good reason, you happen to give it a try, just let me know.
Best regards,
Pietro
On 1/13/20 6:51 PM, Oleksandr Motornyi wrote:
Hi Dominik,
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.
Best regards,
On 13/01/2020 16:55, Dominik Gresch wrote:
Dear QE community,
I am looking for recommendations as to which code to use for
unfolding a supercell band structure.
I did find the BandUP code
(https://github.com/band-unfolding/bandup), but it seems the code
does not support the new XML format of Quantum Espresso.
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.
Thank you and best regards,
Dominik Gresch
---
Simulation Engineer, Microsoft Quantum
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