Transition state with electric field
Posted: Thu Sep 10, 2009 3:23 pm
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
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