[Wien] Activation Energy

[shamik chakrabarti]

Dear Dr Bhamu & Prof. Marks,

                 Thank you for your advice. I will read about activation
energy in detail.

Thanks once again,

with regards,

On Tue, 20 Jul 2021 at 17:12, Dr. K. C. Bhamu <kcbhamu85 at gmail.com> wrote:

> 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
>>> _______________________________________________
>>> Wien mailing list
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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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