[CP2K-user] NEB replicas?

[fa...@gmail.com]

Hi Ernst,

You can set ALIGN_FRAMES and  ROTATE_FRAME to .FALSE. to prevent this 
behavior.

Cheers,
Fabian

On Friday, 26 March 2021 at 12:35:03 UTC+1 ern... at gmail.com wrote:

> Dear all,
>
> I'm slightly confused about the "NUMBER_OF_REPLICA" keyword when 
> performing a NEB-calculations.
> I've optimized the start and end points separately, which due to symmetry 
> have the same energies.
>
> When I run the NEB-calculation, I provide three intermediate starting 
> guesses which I've interpolated myself (I know that CP2K in principle can 
> do this for me) and set "NUMBER_OF_REPLICA = 5".
>
> My confusion comes when I look at the energies and files:
> 1) I get six files of the type '...-BANDX.out' rather than five.
> 2) The ENERGIES section in the NEB-output give me five energies, which is 
> fine, but only the start point matches what I got from the geometry 
> optimisation. The last replica has an energy which is larger than what it 
> should be by 0.011205 a.u., (when it should be identical to the first). If 
> I check "...-pos-Replica_nr_5-1.xyz" which I presume is for the endpoint, 
> it is not identical to what I specified as my end point in the input.
> 3) The energy in this extra '...-BANDX.out'-file does not match the 
> correct end-point either.
>
> Does anyone have any good idea on what may be going wrong?
> I've attached my NEB-input script.
>
> Regards,
> Ernst
>
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