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

2020-10-07 Thread 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 BonfĂ : https://bitbucket.org/bonfus/unfold-x/src/master/ Paolo On Thu, Oct 8, 2020 at 4:15 AM William Hewett <

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

2020-10-07 Thread William Hewett
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