[ase-users] Activating Climbing after reducing force in STRING/NEB
Reza Behjatmanesh-Ardakani
reza.b.m.a at gmail.com
Tue Mar 2 17:38:27 CET 2021
Hi,
Is it possible to activate climbing (with relaxing only the highest energy
image with its two neighbors) after reducing force, for example, to 0.2
eV/A? This good idea has been used in FHI-aims and in ORCA.
So, starting STRING/NEB calculation, only simple calculations are done
without considering image climbing, and after reducing force to a certain
value, only 3 images are used for finding TS, while fixing other images.
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