[QE-users] Band unfolding code recommendations

[Pietro Bonfà]

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