[Pw_forum] NEB procedure

[Layla Martin-Samos]

Dear Ettore, you can put more intermediate images by hand and the NEB
algorythm will "relax" then for you. I put relax within "" because neb
relaxes along the perpendicular directions of the chain.

best regards

Layla

2011/9/22 Ettore Baldini-Neto <neto.baldini at gmail.com>

> Dear users,
>
> I have some questions regarding a NEB calculation.
>
> As input to a neb file I should use, at least, the initial and final
> positions (both well previously relaxed).
> What I want is to calculated the energy barrier for the transition of a
> metal from one stable position (let's say a hollow position on a C ring) to
> another one (also stable but with slightly higher total energy than first,
> let's say the Top position).
>
> When I use just the initial and final positions and perform the
> calculations, asking the code to automatically divide the grid, I get an
> ascendent curve form the first to the last as expected.
> But at a position just before the Top position I also expect the energy
> barrier to be a little higher than the energy at this final site (Top)
> because the metal is at a unstable position.
>
> So here are is my question, a very basic one since I have no previous
> experience with this kind of calculation.
>
> I can put more intermediate images, automatically or by hand, in order to
> better mapping the region around this position (Top).
> In the second case, should these intermediate images be previously
> optimized or the neb does it for me??
>
> Thanks in advance,
>
>
>
> ***************************************************************************************
> Ettore Baldini-Neto
> Researcher at W. von Braun Center for Advanced Research, Campinas, Brazil
>
> ***************************************************************************************
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