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band-unfolding / banduppy

Python version ofthe BandUP code
GNU General Public License v3.0
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Orbital projection VASP #16

Open ctresca opened 2 years ago

ctresca commented 2 years ago

Dear banduppy staff First of all, thank you for the software. However, I have a question, if it is trivial or if there is already an answer, I apologise but I could not find a solution. I would like to get the unfolded bands projected onto the orbitals: the analogue of

./bandup --orbital ./bandup projected-unfold -at # ./bandup projected-unfold -orbs px...

how do i do it with banduppy? thanks C.

stepan-tsirkin commented 2 years ago

Sorry, this is not implemented in banduppy. To implement it, one needs to parse the PROCAR file and apply the unfolding operator, quite analagous to what is implemented in BandUP.