QuantumATK Forum
QuantumATK => General Questions and Answers => Topic started by: bfazi on December 27, 2016, 21:04
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Hi,
I have followed the following instruction: http://docs.quantumwise.com/tutorials/rotated_graphene_layers/rotated_graphene_layers.html
to build a three rotated layers of graphene. I want to calculate the bandstructure of this structure but the lattice type of structure is "UnitCell" so that I can not calculate the bandstructure at K point. Because this point is valid only for Hexagonal type. Is there any solution?
Thanks
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As long as the cell still actually has a hexagonal shape, just use the Bulk tools>Lattice parameters widget to change the lattice type to Hexagonal.
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Try converting with "Fractional coordinates" kept fixed