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.
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 .
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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--
Pietro Bonfà
Department of Mathematical, Physical and Computer Sciences,
University of Parma,
Italy
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