Author Topic: Monolayer Graphene geometry optimisation  (Read 63 times)

0 Members and 1 Guest are viewing this topic.

Offline Deep Singh

  • New ATK user
  • *
  • Posts: 2
  • Country: in
  • Reputation: 0
    • View Profile
Monolayer Graphene geometry optimisation
« on: June 24, 2021, 08:10 »
How to do the geometry optimisation for monolayer graphene ?
I am using GGA-PBE with density cut-off 400 eV and k-point sampling of 9x9x1.
When I optimise the geometry, there is a band opening in the bandstructure.
Whats the issue i n this case?