Transition state with electric field

Vasp transition state theory tools

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ftb
Posts: 2
Joined: Fri Jul 10, 2009 10:38 am

Transition state with electric field

Post by ftb »

Hi,

has somebody experience with applying an electric field to a bulk structure and calculating the transition state with neb or dimer method?
The bulk structure I want to use the structure in a large supercell as a simple layer disregaring the boundary effects and try to calculate somehow the energybarrier of oxygen migration inside the bulk depending on the electric field.
Is it overall possible since vasp uses plane waves and it is difficult to use periodic bulk structures.

regards
ftb
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