Search found 1 match
- Thu May 18, 2017 2:57 pm
- Forum: VTSTTools
- Topic: Problem with convergence
- Replies: 1
- Views: 7950
Problem with convergence
Dear Prof Graeme Henkelman I’m new to NEB calculations. I am studying the migration of an interstitial atom from a less stable site to a most stable site in an Al-layer. I’m using VASP 5.4.1. Some of my calculations converged without a problem. But others are taking unexpectedly longer (more than 5 ...