Re: [Wien] Graphene + M

[Lyudmila Dobysheva via Wien]

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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Institute of Physics and Technology,
Udmurt Federal Research Center, Ural Br. of Rus.Ac.Sci.
426000 Izhevsk Kirov str. 132
Russia
---
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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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Re: [Wien] Graphene + M

[Laurence Marks]

What I said about forces is general.

--
Professor Laurence Marks (Laurie)
Northwestern University
www.numis.northwestern.edu
https://scholar.google.com/citations?user=zmHhI9gJ=en
"Research is to see what everybody else has seen, and to think what nobody
else has thought" Albert Szent-Györgyi

On Thu, Feb 22, 2024, 06:21 delamora  wrote:

> Thank you Professor Marks,
> If I use "-min" without "so", the results are good?
> Can I use the other option "min_lapw" with"so"?
>
> Saludos
>
> Pablo
> --
> *De:* Wien  en nombre de
> Laurence Marks 
> *Enviado:* miércoles, 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
> 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.com/citations?user=zmHhI9gJ=en
> "Research is to see what everybody else has seen, and to think what nobody
> else has thought" Albert Szent-Györgyi
>
> On Thu, Feb 22, 2024, 00:37 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 -so -p -nlvdw -NI -min -fc 1 &
> What happens is that when M is above C the system converges.
> But if M it is put above the C hexagon, then M migrates from one hexagon
> to the next, and continues migrating.
> I was expecting it to stop and stabilize above the center of the C hexagon.
>
> Saludos
>
> Pablo
> ___
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> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>
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Re: [Wien] Graphene + M

[delamora]

Thank you Professor Marks,
If I use "-min" without "so", the results are good?
Can I use the other option "min_lapw" with"so"?

Saludos

Pablo

De: Wien  en nombre de Laurence Marks 

Enviado: miércoles, 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 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<http://www.numis.northwestern.edu>
https://scholar.google.com/citations?user=zmHhI9gJ=en
"Research is to see what everybody else has seen, and to think what nobody else 
has thought" Albert Szent-Györgyi

On Thu, Feb 22, 2024, 00:37 delamora 
mailto:delam...@unam.mx>> 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 -so -p -nlvdw -NI -min -fc 1 &
What happens is that when M is above C the system converges.
But if M it is put above the C hexagon, then M migrates from one hexagon to the 
next, and continues migrating.
I was expecting it to stop and stabilize above the center of the C hexagon.

Saludos

Pablo
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Re: [Wien] Graphene + M

[Laurence Marks]

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.com/citations?user=zmHhI9gJ=en
"Research is to see what everybody else has seen, and to think what nobody
else has thought" Albert Szent-Györgyi

On Thu, Feb 22, 2024, 00:37 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 -so -p -nlvdw -NI -min -fc 1 &
> What happens is that when M is above C the system converges.
> But if M it is put above the C hexagon, then M migrates from one hexagon
> to the next, and continues migrating.
> I was expecting it to stop and stabilize above the center of the C hexagon.
>
> Saludos
>
> Pablo
> ___
> Wien mailing list
> Wien@zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>
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