[QE-users] Query Regarding Zero Activation Energy in NEB Calculations

[ASWATHY JAYAPRAKASH]

Dear Quantum ESPRESSO Community,

I am encountering an issue with NEB (Nudged Elastic Band) calculations. In
some cases, I am getting *zero activation energy* either for the forward
reaction or the backward reaction. Could anyone please clarify what this
means? Does this indicate a problem with my input files or calculation
setup?

I am following the same input structure that worked well in other cases,
where I was able to obtain reasonable activation energies. However, in
these particular cases, I consistently get zero barriers.

Any insights or suggestions would be greatly appreciated.

Thank you in advance for your help!

Best regards,

Aswathy Jayaprakash

Research Scholar

CUSAT
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