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
You are fundamentally misunderstanding what is taking place. You should not
be worried that the forces appear to be increasing. Please read *Mixing for
Dummies* carefully. Then read it a second time. Don't fiddle with case.inM,
the program almost certainly is doing a good job.
In DFT the energy is
--
> *De:* Wien en nombre de
> Laurence Marks
> *Enviado:* miƩrcoles, 21 de febrero de 2024 12:29 p. m.
> *Para:* A Mailing list for WIEN2k users
> *Asunto:* Re: [Wien] Graphene + M
>
> You cannot use -min for atoms for which you have -so as the forces in -so
024 12:29 p. m.
Para: A Mailing list for WIEN2k users
Asunto: Re: [Wien] Graphene + M
You cannot use -min for atoms for which you have -so as the forces in -so are
incorrect. The only time you can combine the two is if the atom(s) for which
you are adding -so cannot move.
--
Professor Laurenc
You cannot use -min for atoms for which you have -so as the forces in -so
are incorrect. The only time you can combine the two is if the atom(s) for
which you are adding -so cannot move.
--
Professor Laurence Marks (Laurie)
Northwestern University
www.numis.northwestern.edu
https://scholar.google.
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