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QuantumATK => General Questions and Answers => Topic started by: Deep Singh on June 24, 2021, 08:10

Title: Monolayer Graphene geometry optimisation
Post by: Deep Singh 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?