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10:39 PM
posted on May 30, 2023 by karol.kawka

Dear All, I have a few questions about the ASE NEB method. Could you please explain how the fmax parameter is precisely obtained from the calculator? I am using Siesta DFT, which outputs forces in eV/Å for each atom. However, I am unable to find a value comparable to fmax in the optimization. Specifically, I use the MDMin optimizer and BFGS. Is there an equation available to ca

 

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