[QE-users] Band unfolding code recommendations

[Oleksandr Motornyi]

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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-- 
Oleksandr Motornyi
PhD

Laboratoire de Solides Irradies
Ecole Polytechnique (Palaiseau, France)