[Wien] Activation Energy

[shamik chakrabarti]

Dear Prof. Blaha,

                     Thank you Sir. I will try this.

with regards,

On Tue, 20 Jul 2021 at 17:19, Peter Blaha <pblaha at theochem.tuwien.ac.at>
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 <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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> --
> --------------------------------------------------------------------------
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
> Email: blaha at theochem.tuwien.ac.at    WIEN2k: http://www.wien2k.at
> WWW:   http://www.imc.tuwien.ac.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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