[QE-users] Band unfolding code recommendations

[Dominik Gresch]

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

On 14.01.20 10:19, Pietro Delugas wrote:
>
> 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
>>>>> _______________________________________________
>>>>> Quantum ESPRESSO is supported by MaX
>>>>> (www.max-centre.eu/quantum-espresso)
>>>>> users mailing list users at lists.quantum-espresso.org
>>>>> https://lists.quantum-espresso.org/mailman/listinfo/users
>>>>
>>>
>>>
>>>
>>
>
> _______________________________________________
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