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Author Topic: Monolayer Graphene geometry optimisation  (Read 3213 times)

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Offline Deep Singh

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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?
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