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lucydot / effmass

Calculates various definitions of effective mass from the electronic bandstructure of a semiconductor.
https://effmass.readthedocs.io/en/latest/
MIT License
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Compatability with BandUP #52

Open lucydot opened 2 years ago

lucydot commented 2 years ago

(From Issue #27, @cai-xiaomeng)

Hi!

Does Effmass support supercell band data (band folding) processing?

I already do the band unfolding of supercell by using BandUp program, now how to use Effmass to deal with the unfolded band structure data?

lucydot commented 2 years ago

Hello @cai-xiaomeng,

I haven't seen the format of the output from BandUp, but I expect not (unless BandUp outputs files in the form of an OUTCAR or one of the other DFT codes that effmass supports).

It may not be difficult to write an interface to BandUp. If you think this would be useful (that you would use the code), please send me across some output files I will take a look at them - Lucy.