[QE-users] Band unfolding code recommendations

[Pietro Delugas]

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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>>>
>>
>>
>>
>
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