Thanks, that was an excellent point which I completely missed out. May I ask you a couple of queries here?
1. When you say that TS has a completely different magnetic state, do you do 'grep magnetization OUTCAR' and look at the 'number of electron' part to conclude that it has a different magnetic ...
Search found 2 matches
- Thu Oct 17, 2019 12:18 am
- Forum: VTSTTools
- Topic: Energetically lower transition state leads to nonphysical KRA
- Replies: 3
- Views: 14481
- Mon Oct 14, 2019 10:20 pm
- Forum: VTSTTools
- Topic: Energetically lower transition state leads to nonphysical KRA
- Replies: 3
- Views: 14481
Energetically lower transition state leads to nonphysical KRA
Dear Prof. Henkelman,
I am doing around 50 CI-NEB calculations on oxide perovskites, where we randomly choose a vacancy site and see its migration barrier to a nearby oxygen site. Out of 50 CINEB calculations, some of the calculations show that the transition state (TS) is actually lower in energy ...
I am doing around 50 CI-NEB calculations on oxide perovskites, where we randomly choose a vacancy site and see its migration barrier to a nearby oxygen site. Out of 50 CINEB calculations, some of the calculations show that the transition state (TS) is actually lower in energy ...