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by thangtamfive
Thu Jul 13, 2017 4:58 pm
Forum: VTSTTools
Topic: Adsorbed atoms moving inside the metallic slab
Replies: 1
Views: 7489

Adsorbed atoms moving inside the metallic slab

Hi all, I am running NEB computations, but the computations are not converging; I have visualized the CONTCAR files located in the 01, 02, and 03 directories of my 4-image calculation and I found that the adsorbed species instead of remaning on top of the surface have moved into the metallic slab. T...