[Pw_forum] NEB procedure

[Ettore Baldini-Neto]

Thanks Layla,

Bests

Ettore
On Sep 22, 2011, at 9:46 AM, Layla Martin-Samos wrote:

> 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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