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.ma...@gmail.com
<mailto:laurence.ma...@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
<shamik15041...@gmail.com <mailto:shamik15041...@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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