Hello,
I am new to NEB and have been trying to plot the diffusion of Li across various TMD monolayers. For some of my activation energy plots, I get small peaks. I believe these are due to some computational error using Quantum Espresso but I am at a loss for what that might be. Any help is appreciated !
Hey Gracie,
Is hard to say what’s going on if you don’t show us the path of the NEB calculation. My best guess at this point is that the Li ion is feeling three mayor potential barriers possible one at the bottom of the TMD where the first layer of chalcogen atom are, a second one in the middle of the TMD where the transition metal is and finally one at thr top of the TMD.
This is just a guess. Maybe you can post the actual paths and make better curves with well define x and y axis.
Best,
David
Thank you Robert and David for your responses. I am calculating the potential barriers that an atom feels as it migrates between top-sites of a hexagonal lattice. On the NEB plots, the endpoints correspond to the top-sites. The middle region is the hollow site that the atom passes through.
I looked at the migration in xcrysden, and it appears that the atoms surrounding the migrating atom shifts for some of the images. We believe that this shouldn't happen and that it is some kind of computational error; however, we are not sure.
Gracie
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