[Wien] Activation Energy

[Laurence Marks]

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
>>> _______________________________________________
>>> Wien mailing list
>>> Wien at zeus.theochem.tuwien.ac.at
>>>
>>> https://urldefense.com/v3/__http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien__;!!Dq0X2DkFhyF93HkjWTBQKhk!E-mAlwcdz4l5Zw6rqxsiqF3rXp9BBUcjH2BJpyTJDU2Q1dqsN7eEuGEK2n7lU-wnXPdfCg$
>>> SEARCH the MAILING-LIST at:
>>> https://urldefense.com/v3/__http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!E-mAlwcdz4l5Zw6rqxsiqF3rXp9BBUcjH2BJpyTJDU2Q1dqsN7eEuGEK2n7lU-wSHLR63g$
>>>
>> _______________________________________________
>> Wien mailing list
>> Wien at zeus.theochem.tuwien.ac.at
>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>> <https://urldefense.com/v3/__http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien__;!!Dq0X2DkFhyF93HkjWTBQKhk!Gq7L9mqAtTCwzBhpqGJvnCwpydqJl72PuAxNJly-vI8CfdR9HnBoJkj_g4SG19Ryisd69Q$>
>> SEARCH the MAILING-LIST at:
>> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>> <https://urldefense.com/v3/__http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!Gq7L9mqAtTCwzBhpqGJvnCwpydqJl72PuAxNJly-vI8CfdR9HnBoJkj_g4SG19RvTUXigw$>
>>
>
>
> --
> Dr. Shamik Chakrabarti
> Research Fellow
> Department of Physics
> Indian Institute of Technology Patna
> Bihta-801103
> Patna
> Bihar, India
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
>
> https://urldefense.com/v3/__http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien__;!!Dq0X2DkFhyF93HkjWTBQKhk!Gq7L9mqAtTCwzBhpqGJvnCwpydqJl72PuAxNJly-vI8CfdR9HnBoJkj_g4SG19Ryisd69Q$
> SEARCH the MAILING-LIST at:
> https://urldefense.com/v3/__http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!Gq7L9mqAtTCwzBhpqGJvnCwpydqJl72PuAxNJly-vI8CfdR9HnBoJkj_g4SG19RvTUXigw$
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20210720/8de0dc2a/attachment.htm>