Dear All,
I ran Ci-NEB for H migration energy barrier calculations and got the results. In the second step, I need zero point energy corrected energy barrier values so I ran dynamical matrix calculations using structures from my NEB calculations. Since my supercell contains 54 iron atoms and 1 ...
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- Tue Aug 22, 2023 9:15 am
- Forum: VTSTTools
- Topic: ZPE corrected Energy barrier calculations
- Replies: 1
- Views: 43448