Bandstructure and Brillouin zone selection

[marmotte]

Dear All,

I need your advices. I have a system, it symmetry group is  P-42m (111). I need to have its bandstructure, but during the selection of Bandstructure under VNL, other valid points are proposed such as : R, U, V etc.. could you please tell me how to force VNL to select the appropriate Brillouin zone ?

Best regards,
 

[Anders Blom]

P -4 2 m is a primitive tetragonal structure, so you should have it represented as such, i.e. with the BravaisLattice class SimpleTetragonal(). By the available symmetry points you mention, it appears that it is currently represented as Triclinic - you need to change it back to SimpleTetragonal, e.g. by using the Lattice Parameters widget in the Builder.