There are flat bands in unfolded band structure of supercell structure (K-paths are not recognized well)

SMTG-Bham / easyunfold

Band structure unfolding made easy!

https://smtg-bham.github.io/easyunfold/

MIT License

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There are flat bands in unfolded band structure of supercell structure (K-paths are not recognized well) #49

Closed Douwz closed 2 months ago

Douwz commented 6 months ago

I calculated the unfolded band structure of Sb2Si2Te6 supercell with pymatgen k-path. There are some flat bands between high symmetry points when I plot the unfolded band structure without atom projections, but the unfolded band structure becomes normal when I plot it with atom projections. band

zhubonan commented 6 months ago

Seems like some kind of bug to me... Could you please provide the .json file containing the spectral weights?

Douwz commented 6 months ago

Yeah. easyunfold.json

zhubonan commented 2 months ago

Resolved via #51