Re: [Wien] Graphene + M

[Laurence Marks]

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 only variational at the final, converged density,
before then what Wien2k reports may be higher or lower than the true
energy. Also the forces are only accurate at the final converged density,
not before. THis is not standard optimization when you are always
improving, it is much more subtle.

On Sat, Mar 9, 2024 at 1:27 AM delamora  wrote:

> Dear WIEN2k community
> 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.
> Is there a way so that the forces do not increase?
> Should I modify
> Grafeno-M.inM
>
> Saludos
>
> Pablo
>
>
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>


-- 
Professor Laurence Marks (Laurie)
Northwestern University
Webpage  and Google Scholar link

"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Györgyi
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[Wien] Graphene + M

[delamora]

Dear WIEN2k community
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.
Is there a way so that the forces do not increase?
Should I modify
Grafeno-M.inM

Saludos

Pablo


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