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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.
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:
Script: neb_frame_set.txt
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