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- Mon Sep 26, 2005 9:33 am
- Forum: VTSTTools
- Topic: dynmat calculation to get prefactor for vacancy jump
- Replies: 1
- Views: 11854
dynmat calculation to get prefactor for vacancy jump
First of all, thanks for kindfully providing your codes. They have really made my work much easier. So far I have been doing quite a few CI-NEB calculations to obtain the energy barriers for diffusion which worked fine. More recently I tried to obtain prefactors via the Vineyard equation but ...