question about molecule on surface [SOLVED]

[baisxun]

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)?

[ebousquet]

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