] Band unfolding code recommendations
D
Links:
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[1] https://go.microsoft.com/fwlink/?LinkId=550986
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23, 2020 2:38 PM
To: Quantum ESPRESSO users Forum
Cc: Dominik Gresch
Subject: Re: [QE-users] Band unfolding code recommendations
D
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Dear All,
Does bandup compatible with QE-6.3 xml data file. I am getting
similar error in both QE-6.3 & 6.5 (I renamed data-file-schema.xml -->
data-file.xml),
ERROR (read_qe_evc_file): Problems opening the XML data-file
Dear all,
Thank you very much for your suggestions.
@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.
Best regards,
Dominik
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
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
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:
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,
