[Wien] Transition-State/NEB Calculations
William Lafargue-dit-Hauret
william.lafargue-dit-hauret at univ-rennes1.fr
Fri Jun 15 16:23:43 CEST 2018
Dear Prof. Marks,
I just mention I am not an expert of such method, but I have already
preformed few NEB and CI-NEB calculations using the VASP code.
I would like to say it depends what do you expect : just optimize atomic
positions between images, extract an accurate activation energy,...
Because forces are based on energy derivatives, I would say you need to
adjust your k-mesh and the size of your basis set as far as possible.
All the best,
William
Le 15/06/2018 à 15:19, Laurence Marks a écrit :
> Dear Victor,
>
> Thanks for the email. The very specific question I am asking is
> whether it is "well known" with Vasp, Ab-init, Gaussian etc that one
> needs "good" parameters such as k-mesh etc for the transition state. I
> am hoping that there are people who have done NEB (for instance)
> calculations on this mailing list.
>
> On Fri, Jun 15, 2018 at 8:14 AM, Víctor Luaña Cabal
> <victor at fluor.quimica.uniovi.es
> <mailto:victor at fluor.quimica.uniovi.es>> wrote:
>
> * Laurence Marks <L-marks at northwestern.edu
> <mailto:L-marks at northwestern.edu>> [2018-06-15 07:49:51 -0500]:
> > Dear All,
> >
> > I am part way through developing new code for transition-state (TS)
> > calculations. I observed one thing which may be "well-known"
> with other
> > codes; since currently WIen2k cannot do such calculations I have no
> > experience. The observation is that at/near the TS one needs a
> fairly good
> > k-mesh, just using gamma fails. (This may be a Wien2k
> phenomenon.) Has
> > anyone heard of this?
>
> Prof. Marks,
>
> I have no experience in solid state calculations but, regarding
> molecules, it is kind of normal that TS become problematic to find.
> In a minimum all gradient paths arrive to the critical point you are
> looking for. In a TS you have gradient paths coming to but also a
> gradient line escaping from the critical point.
>
> Under "morse theory gradient flow" you will find scores of material.
>
> Good luck developing the TS code! It will be a much appreciated
> addition
> to wien2k, imho.
>
> Best regards,
> Víctor Luaña
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> --
> Professor Laurence Marks
> "Research is to see what everybody else has seen, and to think what
> nobody else has thought", Albert Szent-Gyorgi
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--
William LAFARGUE-DIT-HAURET
PhD Student
--------------------------------------------------
Institut des Sciences Chimiques de Rennes UMR 6226
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