[Wien] Activation Energy

[Dr. K. C. Bhamu]

Dear Shamik,

Please check with CI-NEB. Well implemented with Quantum Espresso.
You may need to read some literature as well.

Regards
Bhamu

On Tue, Jul 20, 2021, 8:33 PM Laurence Marks <laurence.marks at gmail.com>
wrote:

> No, very very no!
>
> Please look up what activation energy is.
> _____
> 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, 06:26 shamik chakrabarti <shamik15041981 at gmail.com>
> wrote:
>
>> 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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>> Wien mailing list
>> Wien at zeus.theochem.tuwien.ac.at
>>
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