CI-NEB vacancy migration energy

Vasp transition state theory tools

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CI-NEB vacancy migration energy

Post by hydft »

Hello, everyone! I'm a new person in computational materials science. I want to calculate the vacancy migration energy. But actually I don't find the some introductions about that. I just make 2 structures with 2 vacancies on different positions as final state and initial state, and then do the structure optimaztion(ISIF=2).
Then I use, the problems are:

1. The structures, which is made by command, are so strange, and it's so hard to get convergence.

2. Could I make some possible structure by myself? I mean, I put the atom between 2 vacancies with different distance.

3. Should I fix some atoms?

Or someone has the literatures about how to calculate it, I will appraciate so much. Thank you very much!
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