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by nhgowtham
Tue Feb 14, 2017 7:18 am
Forum: VTSTTools
Topic: Selecting initial and final structures in TSS
Replies: 0
Views: 17127

Selecting initial and final structures in TSS

I am interested in the activation energy for oxygen migration and how it varies with doping levels in my system. I chose the higher energy configuration as initial and lower one as final state and performed the TSS calculation with 3 images. But the activation barrier from simulation (0.3-0.6 eV) se...