[DFTB-Plus-User] NEB calculation with dftb+

[Jiang WANG]

Thank you very much.

2014-12-25 13:30 GMT+08:00 Max Ramirez <max.ramirez at gmail.com>:

> Dear Jiang,
>
> On Thu, 2014-12-25 at 11:58 +0800, Jiang WANG wrote:
> > Dear all,
> >
> > Is it possible to use the dftb+ to calculate the energy barrier of the
> > reaction, just like nudged elastic band method and how?
>
> The NEB method is implemented in ASE
>
> https://wiki.fysik.dtu.dk/ase/ase/neb.html?highlight=neb#ase.neb
>
> >
> > Thanks in advance
> > Jiang.
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> >
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>
> --
> Cheers,
> Max
>
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