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Topics - Deep Singh

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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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Questions and Answers / MoS2-Graphene Heterostructure
« on: June 18, 2021, 09:53 »
I am trying to make  a heterostructure of Graphene-MoS2.
I am using 3x3 MoS2 and 4x4 Graphene.
The paramters and optimisation parameters value is taken from the
reference work
https://doi.org/10.1063/1.5144078

I am not getting the bandstructure correct.
Also, the total energy is -27919.79 eV, while in the paper it is -500 eV.

I have attached the python script with this post.

I would like to know where am I getting wrong in the simulation.

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