Material Science, Physics, Band Structure, Quantum Espresso, Density Functional Theory.
off-the-shelf input files for performing DFT calculations for the alloy MoWS2 from this repository: https://github.com/bot13956/predictive_model_MoWS2_alloy. Necessary Components of the Calculation Atomic Pseudopotential files: Mo.rel-pw91-spn-rrkjus_psl.0.3.0.UPF: atomic pseudopotential file for