QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: hsuya on November 13, 2019, 06:26

Title: Incorporating periodic boundary condition in monolayer
Post by: hsuya on November 13, 2019, 06:26

How do I incorporate a periodic boundary condition in a monolayer for studying it's physisorption properties?

Title: Re: Incorporating periodic boundary condition in monolayer
Post by: Petr Khomyakov on November 13, 2019, 15:21

You can impose periodic boundary condition on each of the 6th facets of your simulation box by treating your system as Bulk Configuration, which is assumed by default in the Builder. Boundary conditions for each facet can also be set in the Scripter or actual script when setting up the Poisson solver, see https://docs.quantumatk.com/manual/includes/PoissonSolvers.html.