[ase-users] Pulling out data from NEB

[Jens Jørgen Mortensen]

Den 02-01-2013 14:29, Jesper Toft Rasmussen skrev:
>
> Dear all ASE users,
>
> I have set up a system, where I want to perform nudged elastic band 
> calculations using the ASE interface. After having created the 
> initial/final images and interpolating, I come to the task of 
> analyzing the data.
>
> By using the ASE GUI, I have tested the NEB tool, but since I need to 
> further fiddle with the data, I need some way of extracting these data 
> sets. One way is to use the fit/fit0 routines (found from the source 
> code). However, when I do this I clearly don't get the same result as 
> the GUI provides. I have added images as proof. It is clear that the 
> tangents are completely off.
>
> Can anyone tell me why this is the case? And what I should do to get 
> out the correct data?
>

Can you show us how you used fit/fit0 ?

Jens Jørgen

> Best regards,
>
> *Jesper Toft Rasmussen*
>
> PhD student
>
> DTU Nanotech
>
> *Technical University of Denmark*
>
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>
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>
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>
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>
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