The time step was taken as 0.5 fs. For the LR contribution, two 25 ps simulations (50,000 configurations) (coupled and uncoupled) were implemented. This is found to be sufficient for calculating ensemble-average energies based on previous AIMD studies with molten salts. We performed 9-step integrations for the PK and IS calculations, and we ran simulations for 10 ps (20,000 configurations) for each step.