Messages

1

General Questions and Answers / 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?

2

General 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.