[Wien] Activation Energy

[Peter Blaha]

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 increase 
to a certain value z2 (corresponding to the final state). x2,y2 will 
follow the forces and get optimized (provided the movement along z is 
not too fast.

It works quite well, once you have found the proper parameters driving 
the movement via some pseudoforces.

Please checkout in SRC_mixer the corresponding doku.

Am 20.07.2021 um 13:26 schrieb 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 
> <mailto: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 <http://www.numis.northwestern.edu>
> 
>     On Tue, Jul 20, 2021, 06:03 shamik chakrabarti
>     <shamik15041981 at gmail.com <mailto: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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-- 
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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