vacancy migration NEB

Vasp transition state theory tools

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vasp0405
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vacancy migration NEB

Post by vasp0405 »

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.
graeme
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Re: vacancy migration NEB

Post by graeme »

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.
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