[Wien] Activation Energy

[Laurence Marks]

If you can isolate the transition state, e.g. by symmetry, then you can do
it directly. Otherwise there is no NEB currently in Wien2k.

_____
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Györgyi
www.numis.northwestern.edu

On Tue, Jul 20, 2021, 06:03 shamik chakrabarti <shamik15041981 at gmail.com>
wrote:

> Dear Wien2k users,
>
>                     Is it possible to compute the activation energy of
> hopping of Li/Na in an electrode material by using wien2k?
>
> Any response will be appreciated.
>
> with regards,
>
> --
> Dr. Shamik Chakrabarti
> Research Fellow
> Department of Physics
> Indian Institute of Technology Patna
> Bihta-801103
> Patna
> Bihar, India
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