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
Non-collinear vectors in fold2bloch [SOLVED]
Moderators: MMNSchmitt, gonze
Re: Non-collinear vectors in fold2bloch
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
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
Re: Non-collinear vectors in fold2bloch [SOLVED]
And further, no, afaik it does not support "non diagonal" supercells, as you write in your original post.
Matthieu Verstraete
University of Liege, Belgium
University of Liege, Belgium