NEB Parameters

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1

Hello,

I want to do a NEB analysis on metals with EAM and MEAM potentials. However, I couldn’t find any explicit suggestion in the LAMMPS documents and literature about some specific parameters in the NEB analysis:

  1. Will the convergence be too slow by considering etol and ftol as 1.0e-25 with 1 fs timestep? (the document examples and script examples show ftol around 0.01 which is large compared to 1.0e-25)

  2. How and based on what reasoning should a user choose values for Kspring, Kspring2, and Kspring3 ? (specifically in the case of metals with EAM and MEAM potentials)

I have limited resources to do parametric analysis on the values above, so, any suggestion or paper about the values of the parameters mentioned above (specifically in metals) would be greatly appreciated.

Bests,

Reza.

2

Why don’t you try different tolerances and see how it works. I don’t
see why you would need 1.0e-25. The mail list can’t teach
you how to parameterize NEB. I suggest you read papers
about the method.

Steve