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JuliaMolSim / DFTK.jl

Density-functional toolkit
https://docs.dftk.org
MIT License
440 stars 89 forks source link

Support 2D bandstructures #678

Open antoine-levitt opened 2 years ago

antoine-levitt commented 2 years ago

Would be great if eg a graphene band structure worked out of the box (without manual kpoint path selection)

thchr commented 2 years ago

FWIW Brillouin already has paths for the plane groups: basically it just needs a 2D basis instead of a 3D basis.

mfherbst commented 2 years ago

See also the comments about special-casing 1D:

https://github.com/JuliaMolSim/DFTK.jl/blob/a96f551ed78a47f6cbd5280fedf08f6a7443d31e/src/postprocess/band_structure.jl#L19-L25

mfherbst commented 2 years ago

555 implements this using Brillouin and a user-specified space group (which for 2D lattices spglib cannot yet determine automatically)