This is the first time I’m using LAMMPS for semi-conductors.
I need to calculate the density of states and band structure using lammps. I know electronic structure software such as VASP and Quantum expresso widely have been used for this. But I have a very big system with several thousand atoms.
- Please let me know if there is a direct way to calculate band structure and density of states using lammps.
- Is there an indirect way of calculating the band structure. For instance, after simulating, using other software like Mathematica?