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
Institute of Physics and Technology,
Udmurt Federal Research Center, Ural Br. of Rus.Ac.Sci.
426000 Izhevsk Kirov str. 132
Tel. +7 (34I2)43-24-59 (office), +7 (9I2)OI9-795O (home)
Skype: lyuka18 (office), lyuka17 (home)
E-mail: lyuk...@mail.ru (office), lyuk...@gmail.com (home)

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