[DFTB-Plus-User] Reaction Coordinates for NEB calculations

[Benjamin Hourahine]

Hello Lui,

that would depend on what external tool you are using to drive the calculation. DFTB+ itself doesn't implement NEB.

Regards

Ben

       Dr. B. Hourahine, SUPA, Department of Physics,
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     +44 141 548 2325, benjamin.hourahine at strath.ac.uk

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From: DFTB-Plus-User <dftb-plus-user-bounces at mailman.zfn.uni-bremen.de> on behalf of Luis Sandoval <luisand at gmail.com>
Sent: 26 July 2021 15:16
To: dftb-plus-user at mailman.zfn.uni-bremen.de <dftb-plus-user at mailman.zfn.uni-bremen.de>
Subject: [DFTB-Plus-User] Reaction Coordinates for NEB calculations

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Hello DFTB+ Users,

How is the reaction coordinate defined in NEB calculations? Is it a square root of the sum of the atom-by-atom squared distances between neighbor images?

Regards,

Lui

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