Band structure of VSe2

[shivani]

Dear all,

I have made a structure of 2D single layer VSe2  (3*3  supercell).  I want to calculate the Band structure of VSe2  layer as given in paper (Phys. Chem. C, 2014, 118, 21264–21274) . But I'm not able to add G, M, K,G points to my python script for calculate the Band structure a/c to given in paper.

Here, I attach the python script of VSe2 structure.


Thanks,

[Anders Blom]

ATK uses the symmetry of the cell to know which "correct" high symmetry points are available. Sometimes when you make a supercell the symmetry is lost, and you no longer formally have a hexagonal cell (even if the shape is hexagonal). Go back to the Builder and in Bulk tools>Lattice parameters, change the Bravais lattice type to Hexagonal. If you do it right, the structure should remain unchanged, but check this carefully. Obviously this only works if you didn't make any further distortions to the cell (such as optimizing the lattice constants of the cell with symmetries turned off).