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- Mon Jul 25, 2016 5:12 am
- Forum: VTSTTools
- Topic: NEB using symmetric slabs
- Replies: 1
- Views: 9514
NEB using symmetric slabs
Hi, I am trying to calculate the dissociation if simple molecules on an oxide surface. I want to use a symmetric slab and I want to put the adsorbates on both sides of the slab to cancel any dipole moment. I begin by finding the initial and final geometries. For example, I have O2 on opposite sides ...