Search found 1 match

by philippedavid
Wed Nov 27, 2019 5:16 am
Forum: VTSTTools
Topic: NEB Settings for materials with complex potential energy surfaces.
Replies: 1
Views: 8863

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 ...