ABINIT Discussion Forums

Hello,

I have a hexagonal lattice structure and I made a rectangular supercell out of it.
I want to unfold the resulting band structure, but in the fold2bloch utility I cannot find a way to work with supercells whose vectors are not collinear with the primitive vectors of the original cell.
Is there such an option?

Thank you!
Best regards, Mikhail

Dear Mikhail,
As far as I know, the fold2bloch does not work if the supercell is not built "Cartesianially" w.r.t. the unit cell.
Best wishes,
Eric

And further, no, afaik it does not support "non diagonal" supercells, as you write in your original post.