molecule on surface question

structure determination,...

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LenaLoyd
Posts: 1
Joined: Wed Jul 01, 2020 9:00 am

molecule on surface question

Post by LenaLoyd » Mon Sep 07, 2020 8:23 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)?

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