[CP2K-user] [CP2K:19570] Re: CI-NEB increasing migration path length

[nat zip]

Dear Marcella,

I have attempted to properly optimize both i and f structures before 
carrying out the NEB calculation, but the reaction path length still 
increases and the energy difference is incorrect. The initially generated 
frames move the ion from one interstice to the next as expected, but appear 
to become distorted as the calculation continues (see attached photos of 
frames 1,4, and 6). Both cell_opt calculations have converged, the input 
and output for i has been attached. Thank you for any help you can provide.

Best regards,
Kyle

On Thursday, November 16, 2023 at 4:32:28 AM UTC-5 Marcella Iannuzzi wrote:

> 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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