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vacancy migration NEB
Posted: Fri Dec 04, 2020 11:10 am
For the NEB calculations of vacancy migration, the cell shape and volume for all images including initial and final ones should be fixed or not? Thanks.
Re: vacancy migration NEB
Posted: Fri Dec 04, 2020 8:37 pm
That is really a question about the science If you are trying to get an activation energy for a vacancy migration in a bulk material, I would recommend keeping both the cell size and shape fixed.