molecule on surface question
molecule on surface question
Hi all, I'm extremely new to ABINIT, and I've been following the tutorial for two days. But it seems all the examples are about crystals or single molecules. What if the system I want to calculate is a mixture of both? For example I want to run a water molecule on a calcite surface, where the existence of that water molecule makes the system no longer describable as a lattice . Do I still need to specify the unit cell parameters (rprim, angdeg and things)?