[QE-users] Band unfolding in QE v6.6

[Paolo Giannozzi]

I don't know Bandup, but if it is well structured it should be quite easy
to adapt it to the new format of data files.
Otherwise, you may try "unfold" by Pietro Bonfà:
https://bitbucket.org/bonfus/unfold-x/src/master/

Paolo

On Thu, Oct 8, 2020 at 4:15 AM William Hewett <
williamholmeshewett1 at gmail.com> wrote:

> Hi QE Users,
>
> I'm wanting to unfold a band structure calculation on a supercell, I've
> tried Bandup (https://github.com/band-unfolding/bandup) however it seems
> the current version of Bandup is not compatible with versions of QE post
> 6.3. My calculation requires QE 6.6.
>
> Does anyone know if it is possible to use Bandup with QE v6.6, or suggest
> an alternate unfolding code compatible with QE v6.6?
>
> Thanks
>
> Will Hewett
> Postdoctoral Researcher
> Victoria University of Wellington
> New Zealand
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-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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