[Wien] Activation Energy

[shamik chakrabarti]

Dear Prof. Laurence,

                    Thank you for your response. If I know the initial &
final step & if we just check the difference in energy of those two steps,
whether the difference in energy can be taken as activation energy?

with regards,

On Tue, 20 Jul 2021 at 16:51, Laurence Marks <laurence.marks at gmail.com>
wrote:

> 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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-- 
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
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