Search found 2 matches
- Thu Dec 05, 2013 11:06 pm
- Forum: VTSTTools
- Topic: NEB optimization fails after +40 ionic steps
- Replies: 2
- Views: 9847
- Thu Dec 05, 2013 9:42 pm
- Forum: VTSTTools
- Topic: NEB optimization fails after +40 ionic steps
- Replies: 2
- Views: 9847
NEB optimization fails after +40 ionic steps
I'm new to using NEB but I have recently instilled vtstcode 3.0 (July 2013) with VASP 5.3.3. Instillation completes without any issues; however, when running a NEB calculation my job fails after 40 or so ionic steps; I restart the job and it fails again after another 40 or so ionic steps. The calcul...