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by philippedavid
Wed Nov 27, 2019 5:16 am
Forum: VTSTTools
Topic: NEB Settings for materials with complex potential energy surfaces.
Replies: 1
Views: 6724

NEB Settings for materials with complex potential energy surfaces.

Hello Henkelman Group, I'm wondering what NEB setting were used in your paper studying the perovskite to post-perovskite phase transformation in CaIrO3. I'm alsocurious if there there any difficulties as I'm having trouble getting convergence studying a solid-solid phase transformation in a similar ...