Dear Prof. Blaha,
Thank you Sir. I will try this.
with regards,
On Tue, 20 Jul 2021 at 17:19, Peter Blaha
wrote:
> No, this energy difference is NOT the activation energy. You need to
> find the transition state.
>
> In the mixer there is a nice option, namely to use a
No, this energy difference is NOT the activation energy. You need to
find the transition state.
In the mixer there is a nice option, namely to use a constraint.
With this option you can eg. drive an atom from (X1,y1,z1) to a final
position, with the constraint that eg. the z1 coordinate should
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 wrote:
> Dear Shamik,
>
> Please check with CI-NEB. Well implemented with Quantum Espresso.
>
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
wrote:
> No, very very no!
>
> Please look up what activation energy is.
> _
> Professor 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
wrote:
> Dear
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
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
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
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