[Wien] Graphene + M

[Lyudmila Dobysheva]

08.03.2024 21:26, delamora wrote:
> I am trying to add atoms on top of graphene.
> Since it is a weak bond I need to use Non Local Van der Waals functional
> so I add Grafeno-M.innlvdw
> and run
> nohup run -p -nlvdw -NI &
> and then
> nohup run -p -nlvdw -NI -min -fc 1 &
> What happens is that the forces start to increase, so I run
> nohup run -p -nlvdw -NI &
> and when I run
> nohup run -p -nlvdw -NI -min -fc 1 &
> the forces are small again, but they increase again, and so on.

It's not quite clear: forces start to increase and move the atom further 
from the atomic plain of carbon?
What happens next? There should be a minimum force in the center between 
the planes and the second=third place close to the plane. Or the atom 
tends to enter the carbon plane?
What is distance between the planes?
Where is the starting position of the added atom?
I'd start from usual calculation, without nlvdw. And then repeat with nlvdw.

Best wishes
Lyudmila Dobysheva
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