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Issue in ML NEB Run (cattsunami) #946

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K-Manan opened this issue Dec 18, 2024 · 0 comments
Open

Issue in ML NEB Run (cattsunami) #946

K-Manan opened this issue Dec 18, 2024 · 0 comments
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@K-Manan
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K-Manan commented Dec 18, 2024

Working on CO dissociation with higher coverage on Cu111 catalyst surface, fmax in the NEB calculation (as attached) converges in a single step which seems highly unlikely. What could be the causation for this? Please suggest which part of the script maybe causing this issue and how to rectify it.

Output: fmax_NEB

Script: neb_frame_set.txt

@lbluque lbluque assigned lbluque and brookwander and unassigned lbluque Dec 20, 2024
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