ABINIT Discussion Forums

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)?

Hi baisxun,
Abinit use periodic boundary conditions, such as you'll always have to find a way to build your structure within this copnstraint but beside that, no problem.
All the best,
Eric