[QE-users] Band unfolding code recommendations

[Andrea Ferretti]

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
>> 
>
>
>

-- 
Andrea Ferretti, PhD
S3 Center, Istituto Nanoscienze, CNR
via Campi 213/A, 41125, Modena, Italy
Tel: +39 059 2055322;  Skype: andrea_ferretti
URL: http://www.nano.cnr.it