question about molecule on surface  [SOLVED]

Total energy, geometry optimization, DFT+U, spin....

Moderator: bguster

Locked
baisxun
Posts: 6
Joined: Fri Mar 30, 2018 5:10 am

question about molecule on surface

Post by baisxun » Fri Mar 30, 2018 5:19 am

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)?
Top
ebousquet
Posts: 469
Joined: Tue Apr 19, 2011 11:13 am
Location: University of Liege, Belgium

Re: question about molecule on surface  [SOLVED]

Post by ebousquet » Fri Mar 30, 2018 6:52 pm

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
Top
Locked

Return to “Ground state”