I am at the beginning of computational materials modeling. My objective is to calculate the electrical conductivity of a system that consists of several thousand atoms, and running DFT calculations is not an option due to the lack of computational resources.
Therefore, I want to construct electronic band structures using the tight-binding model and then calculate the electrical conductivity. I have tried by PYBINDING package, however, it did not work for 3D materials.
- RuntimeError: 3D Brillouin zones are not currently supported.
- Pybinding has no option to specify the atom type.
I want to know freely available software packages to build the electronic band structure of solids using the tight-binding model.
It will be a great starting point If an introductory reference is mentioned related to the tight-binding modeling of materials. Thank You in advance.