hello everyone I am studying defect formation barriers by diffusing the atom to vacancy site.I am facing a problem of 0 reverse energy barrier EBR (indicating the diffusion of atom to high energy state) for my NEB calculation using LAMMPS .This is making my calculation unphysical, with an unoptimised MEP. can you suggest me how to come over this problem ? or what could be possible physical or algorithmic reasonings.
Given the large change in energy and the NEB you've run, it would seem that the barrier is very small, or possibly 0. Probably need to examine the structures along the pathway to be more sure. If you need to know more than that, then you could try to add more images, you could run CI-NEB (if LAMMPS has that--not sure), or you could try a dimer calculation. One other trick you could try to gain some information: slightly perturb the atom from the initial state towards the direction it wants to diffuse to, and run a steepest descent optimization. If it continues to the diffused state, then you know there's no barrier from where you started it.
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