Hi, I’m an amateur in solid-state physics. Recently I want to using GTPack to draw a Brillouin Zone of honeycomb lattice using GTVoronoiCell command. But I don’t know how to set the parameter “cluster” and “shell number”. Could some one give me an example to this? Thanks a lot!
Thanks for your question. The definition of the basis, the reciprocal basis, and the k-path is closely connected. Measuring the basis in a, the reciprocal basis is given in units of 2π/a. The k-path provided by GTBZPath is also given in units of 2π/a. Hence, to obtain the correct plot, we rescale the reciprocal basis accordingly. Also, I recommend using a numerical evaluation, which can be achieved by writing at least one input as a real number, e.g., “2.” instead of “2”. I provide an example below.