Dear Graeme,
Thank you for overlooking my problem and I will implement the suggestions and come back with the result.
With best regards,
Abel
Search found 2 matches
- Tue Sep 22, 2015 9:16 am
- Forum: VTSTTools
- Topic: LDAvsGGA- CI-NEB
- Replies: 2
- Views: 8526
- Fri Sep 18, 2015 12:32 pm
- Forum: VTSTTools
- Topic: LDAvsGGA- CI-NEB
- Replies: 2
- Views: 8526
LDAvsGGA- CI-NEB
Dear All, I have a problem of understanding a calculation result. I did a CI-NEB calculation of a phase transition. It turns out that I have barrier more than 1eV using LDA EXC and when I did the same calculation with GGA-PBE, it turns out that I don't have any barrier at all. It a system with 96 at...