As noted. The issue right now is that the config.ini lists the atoms to be displaced once. In practice for large systems (especially crystals) we might need to select only a few atoms but these atoms change per step. So we need a pre-processing step to run before each phase of the new KMC step.
As noted. The issue right now is that the
config.inilists the atoms to be displaced once. In practice for large systems (especially crystals) we might need to select only a few atoms but these atoms change per step. So we need a pre-processing step to run before each phase of the new KMC step.