I'm beginner in LAMMPS, and i want to calculate the work function of given material.
I don't think LAMMPS is the software you should be using. LAMMPS is a forcefield MD software and cannot provide any information regarding the electron energy states. You probably need a DFT software.
Thanks, for valuable information
Use CASTEP, VASP, Quantum Espresso, ABINIT ... or other quantum solid-state code
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