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

[Luis Sandoval]

Thanks Ben,

My apologies. I mixed mailing lists (question intended for the ASE people).

Regards,

Lui


On Mon, Jul 26, 2021 at 10:33 AM Benjamin Hourahine <
benjamin.hourahine at strath.ac.uk> wrote:

> 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,
>      University of Strathclyde, John Anderson Building,
>              107 Rottenrow, Glasgow G4 0NG, UK.
>      +44 141 548 2325, benjamin.hourahine at strath.ac.uk
>
> 2013/4 THE Awards Entrepreneurial University of the Year
>        2012/13 THE Awards UK University of the Year
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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
>
> CAUTION: This email originated outside the University. Check before
> clicking links or attachments.
> 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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