LAMMPS density of states and Band structure calculation

Dear All,

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.

  1. Please let me know if there is a direct way to calculate band structure and density of states using lammps.
  2. Is there an indirect way of calculating the band structure. For instance, after simulating, using other software like Mathematica?



LAMMPS employs classical models, so it is impossible to do electronic structure calculations or get them from post-processing. That kind of information is approximated as part of the model and thus cannot be reconstructed. You may have to look at semi-empirical methods if you want to speed up your calculations, but most likely you will either need to carefully design your models to provide the same information for smaller systems and shop around for getting access to more capable computational resources. Please keep in mind that the simpler/faster a calculation is, the less detail and accuracy you can expect from the results.