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band-unfolding / banduppy

Python version ofthe BandUP code
GNU General Public License v3.0
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unfolding with orbital character #15

Open bogo0103 opened 2 years ago

bogo0103 commented 2 years ago

Dear Stepan,

Hi, I'm really enjoying the banduppy with Quantum Espresso. These days, I want to analyze orbital characters within unfolded band structure. It seems that the current version does not support the orbital character analysis. Do you have any plan to implement the orbital character analysis within unfolded band structure? If you have a preliminary code that supports the orbital character analysis, could you share it? Thanks in advance.

Regards,

stepan-tsirkin commented 2 years ago

@bogo0103 , no I do not have a plan to do it in nearest future. But I will be happy to consult you if you want to contribute this functionality.

Similar thing was done in BandUP for VASP, by reading PROCAR. In QE, I guess, you need to read the result of projwfc.x.

bogo0103 commented 2 years ago

Dear Stepan,

Thanks for your reply. I will try it and get back to you if I have further questions about it. Thanks!