Effmass interface with Pymatgen

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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Effmass interface with Pymatgen #27

Open lucydot opened 3 years ago

lucydot commented 3 years ago

Have Effmass interface with pymatgen. This should enable effmass to work with the various codes that pymatgen can parse (which doesn't include Castep, hence separate issue #24). I think this would fix issue #16 and #19 as pymatgen can work with vasprun.xml and Quantum-espresso (pwscf).

cai-xiaomeng commented 2 years ago

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

Hi @cai-xiaomeng -

I've created a new issue for this as your question is not related to an effmass interface with pymatgen - the issue is here: #52