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Better optimisers for NEB #293

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shoubhikraj opened this issue Aug 20, 2023 · 0 comments
Open

Better optimisers for NEB #293

shoubhikraj opened this issue Aug 20, 2023 · 0 comments

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@shoubhikraj
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shoubhikraj commented Aug 20, 2023

Currently autodE's NEB uses scipy's LBFGS. However, scipy uses a function value tolerance criteria that stops the optimiser when relative reduction in the value is below certain range "REL_REDUCTION_OF_F_ <= FACTR * EPSMCH". Most NEB implementations (ORCA, NWChem) use a gradient convergence criteria. It seems that not using gradient criteria can cause the NEB to not converge completely. Also, the convergence is inconsistent with number of images, so CI-NEB(10) does not seem to provide better TS guess than CI-NEB(5), but increasing number of images should generally improve results. I have encountered this problem particularly with metal systems such as Pd(OAc)2 benzene C-H activation.

This can be fixed by using our own LBFGS optimisers and gradient criteria.

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