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- Sat Jun 25, 2022 2:33 pm
- Forum: VTSTTools
- Topic: NEB Convergence problem
- Replies: 1
- Views: 4916
NEB Convergence problem
Dear Prof. Henkelman, Thank you for developing the incredible VTST tools. I am doing a series of CINEB calculations to study Mo Oxide/H-ZSM5 reduction under CH4, and another calculation for the formation of Mo Dimer upon condensation of two Mo monomers. In all of the NEB calculations (about 10 syste...