Dear Prof. Blaha,
Thank you Sir. I will try this.
with regards,
On Tue, 20 Jul 2021 at 17:19, Peter Blaha <[email protected]>
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 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 <[email protected]
> > <mailto:[email protected]>> 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
> > <[email protected] <mailto:[email protected]>> 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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> >
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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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>
> --
> --------------------------------------------------------------------------
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
> Email: [email protected] WIEN2k: http://www.wien2k.at
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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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