« previous next »
Pages: [1]   Go Down

Author Topic: Incorporating periodic boundary condition in monolayer  (Read 3697 times)

0 Members and 1 Guest are viewing this topic.

Offline hsuya

  • Heavy QuantumATK user
  • ***
  • Posts: 78
  • Country: in
  • Reputation: 0
    • View Profile
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?
Logged

Offline Petr Khomyakov

  • QuantumATK Staff
  • Supreme QuantumATK Wizard
  • *****
  • Posts: 1290
  • Country: dk
  • Reputation: 25
    • View Profile
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.
Logged
Pages: [1]   Go Up
« previous next »