When I put in nebresults.pl I got a negative fig..

Vasp transition state theory tools

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lukewithyou
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Joined: Mon Oct 09, 2017 2:08 pm

When I put in nebresults.pl I got a negative fig..

Post by lukewithyou »

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 ?
graeme
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Re: When I put in nebresults.pl I got a negative fig..

Post by graeme »

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).
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