Search found 2 matches
- Mon Jun 17, 2019 12:58 pm
- Forum: VTSTTools
- Topic: Cl-NEB calculation problem
- Replies: 3
- Views: 15893
Re: Cl-NEB calculation problem
Using 'grep VTST OUTCAR', there is no finding. So I do not have vtstcode linked into my VASP. However, my VASP can perform and search transition state. Is it using the built-in NEB optimizer in VASP to work?
- Mon Jun 17, 2019 6:33 am
- Forum: VTSTTools
- Topic: Cl-NEB calculation problem
- Replies: 3
- Views: 15893
Cl-NEB calculation problem
Dear Professor, When I used the CI-NEB method to calculate the reaction barrier, some problems appear. Attached is results given by nebef.pl, each force is zero. The related INCAR parameters of CI-NEB are given below. Why did this happened? How much impact does this error have for results? IBRION = ...