Si bandstructure issues

Hi @KatNykiel,

Welcome! No apologies needed, there’s a lot to learn.

My first guess – is your structure in its primitive setting?

Ideally, to calculate a band structure you would first use SpacegroupAnalyzer like so:

from pymatgen.symmetry.analyzer import SpacegroupAnalyzer
sga = SpacegroupAnalyzer(struct)
struct = sga.get_primitive_standard_structure()

This follows the convention of Setyawan and Curtarolo.

If you do not do this, you may have misleading labels, or band folding if you use a supercell – and this can make indirect transitions look direct.

Perhaps this is something else, but this was my first thought!

Hope this helps,

Matt

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