How can i calculate diffusion barrier of Li ion on graphene nanoribon using SIESTA?

15 January 2021 1 3K Report

I'm a new siesta learner, I'm working on lithium-ion batteries, I have calculated adsorption energy but i am not able to calculate diffusion barrier of Li ion. kindly help me how to calculate diffusion of Li using siesta.

Felipe Crasto de Lima

You can use ASE to perform NEB calculations with siesta

https://wiki.fysik.dtu.dk/ase/index.html

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