Vasp transition state theory tools
2 posts • Page 1 of 1
When I put in nebresults.pl I got a negative fig.. , why? I think Li migrate on CO3O4 maybe a positive value.. So I search some papers about it ,I found there no negative value of Migration energy... So, maybe I have error structures ?
Check that the NEB settings are the same as those used to calculate the endpoints. Then, if you see a lower-energy intermediate, minimize that geometry and break your band up into two (initial -> intermediate and intermediate -> final).