[ase-users] Pulling out data from NEB

[Jesper Toft Rasmussen]

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?

Best regards,


Jesper Toft Rasmussen

PhD student

DTU Nanotech



Technical University of Denmark

[cid:image001.gif at 01CDE8F5.16FDB650]

Department of Micro- and Nanotechnology

Ørsteds Plads

Building 344

DK - 2800 Kgs. Lyngby

Denmark

Direct +45 45255694

jestr at nanotech.dtu.dk<mailto:jestr at nanotech.dtu.dk>

www.nanotech.dtu.dk<http://www.nanotech.dtu.dk/>





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