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Author Topic: Incorporating periodic boundary condition in monolayer  (Read 3698 times)

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Offline hsuya

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Incorporating periodic boundary condition in monolayer
« on: November 13, 2019, 06:26 »
How do I incorporate a periodic boundary condition in a monolayer for studying it's physisorption properties?
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Offline Petr Khomyakov

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Re: Incorporating periodic boundary condition in monolayer
« Reply #1 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.
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