[CP2K-user] [CP2K:19516] Re: CI-NEB increasing migration path length

[Marcella Iannuzzi]

Dear Kyle

It seems that the two provided end-point configurations (i and f) are not 
optimised minima. This is not an optimal starting condition. 
>From the .ener file one observes that, after the first step, most of the 
intermediate beads tend to have energy lower than the one of the two end 
points.
Moreover, at certain steps some beads undergo to large energy increase (see 
bead 5). 

Are you sure that  the energy and forces calculation for each bead are 
effectively converging at every step?
Have you checked what is going on to the each bead's structure?

Regards
Marcella

On Tuesday, November 14, 2023 at 4:58:26 PM UTC+1 nat zip wrote:

> Dear all,
>
> I am running a CI-NEB calculation with a 2x2x2 supercell of CsPbCl3 to 
> determine the barrier energy for chloride-ion migration. The calculation 
> starts with low barrier energies and path length as expected, but 
> throughout the calculation the path length increases to very large values. 
> Also, the ΔΕ in certain frames becomes negative. Any help with this would 
> be greatly appreciated.
>
> Regards,
> Kyle
>

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