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Hi all,

If I want to plot the bandstructure for a primitive cell with 2 atoms I use something like this:

kpoints for bandstructure L-G-X
20
line
reciprocal
0.50000 0.50000 0.50000 1
0.00000 0.00000 0.00000 1

0.00000 0.00000 0.00000 1
0.00000 0.50000 0.50000 1

What if I want to plot the bandstructure of many atoms say 8 or 64, do I use the same KPOINTS file as above or do I have to modify it in some way?

Many thanks,
Lexa

In my opinion, band route is determined by reciprocal lattice and high symmetry points, therefore, there is no relationship between atoms number and K-points path once you have determined the symmetry of your model.

OK many thanks!