Non-collinear vectors in fold2bloch  [SOLVED]

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Non-collinear vectors in fold2bloch

Postby CHILL » Tue Oct 02, 2018 10:28 am


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
Posts: 20
Joined: Sun Oct 08, 2017 1:37 pm

Re: Non-collinear vectors in fold2bloch

Postby ebousquet » Thu Oct 18, 2018 4:41 pm

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,
Posts: 270
Joined: Tue Apr 19, 2011 11:13 am
Location: University of Liege, Belgium

Re: Non-collinear vectors in fold2bloch  [SOLVED]

Postby mverstra » Wed Jan 23, 2019 11:23 am

And further, no, afaik it does not support "non diagonal" supercells, as you write in your original post.
Matthieu Verstraete
University of Liege, Belgium
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Joined: Wed Aug 19, 2009 12:01 pm

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