Search found 2 matches

by tanmoy1989
Thu Oct 17, 2019 12:18 am
Forum: VTSTTools
Topic: Energetically lower transition state leads to nonphysical KRA
Replies: 3
Views: 11646

Re: Energetically lower transition state leads to nonphysical KRA

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 s...
by tanmoy1989
Mon Oct 14, 2019 10:20 pm
Forum: VTSTTools
Topic: Energetically lower transition state leads to nonphysical KRA
Replies: 3
Views: 11646

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 t...