[Wien] Transition-State/NEB Calculations

Fri Jun 15 16:56:54 CEST 2018

Thanks. The tutorial is useful in that it gives a few cases as examples,
although Wien2k is not wonderful for H so I may not use them.
Unfortunately, as they say, they use a different approach which is
equivalent to a modification of PORT, whereas I am doing something very
different (based upon a constrained MSR1a).

On Fri, Jun 15, 2018 at 9:14 AM, E.A.Moore <e.a.moore at open.ac.uk> wrote:

> It may be worth looking at the CRYSTAL17 tutorial on this.
> http://tutorials.crystalsolutions.eu/tutorial.html?td=ts&tf=tutorial-ts_
> crystal#energytol
> <https://urldefense.proofpoint.com/v2/url?u=http-3A__tutorials.crystalsolutions.eu_tutorial.html-3Ftd-3Dts-26tf-3Dtutorial-2Dts-5Fcrystal-23energytol&d=DwMGaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=KKy51JWdwyrgai_s8xG4t6WCMHnLU3RnNsPzPZN5dWk&s=hB54nM1D21IvhG4wue7t-GZfJpaTVnKQa6PVQupQr6A&e=>
> CRYSTAL does not use NEB but does suggest you use a high SCF tolerance 10
> -11H. It may also be worth looking at their method.
>
>
>
> The only place I have personally encountered NEB is In AMBER using
> classical force fields.
>
>
>
> Elaine A. Moore
>
>
>
>
>
>
>
> *From:* Wien [mailto:wien-bounces at zeus.theochem.tuwien.ac.at] *On Behalf
> Of *Laurence Marks
> *Sent:* 15 June 2018 14:20
> *To:* A Mailing list for WIEN2k users
> *Subject:* Re: [Wien] Transition-State/NEB Calculations
>
>
>
> Dear Victor,
>
>
>
> Thanks for the email. The very specific question I am asking is whether it
> is "well known" with Vasp, Ab-init, Gaussian etc that one needs "good"
> parameters such as k-mesh etc for the transition state. I am hoping that
> there are people who have done NEB (for instance) calculations on this
> mailing list.
>
>
>
> On Fri, Jun 15, 2018 at 8:14 AM, Víctor Luaña Cabal <
> victor at fluor.quimica.uniovi.es> wrote:
>
> * Laurence Marks <L-marks at northwestern.edu> [2018-06-15 07:49:51 -0500]:
> > Dear All,
> >
> > I am part way through developing new code for transition-state (TS)
> > calculations. I observed one thing which may be "well-known" with other
> > codes; since currently WIen2k cannot do such calculations I have no
> > experience. The observation is that at/near the TS one needs a fairly
> good
> > k-mesh, just using gamma fails. (This may be a Wien2k phenomenon.) Has
> > anyone heard of this?
>
> Prof. Marks,
>
> I have no experience in solid state calculations but, regarding
> molecules, it is kind of normal that TS become problematic to find.
> In a minimum all gradient paths arrive to the critical point you are
> looking for. In a TS you have gradient paths coming to but also a
> gradient line escaping from the critical point.
>
> Under "morse theory gradient flow" you will find scores of material.
>
> Good luck developing the TS code! It will be a much appreciated addition
> to wien2k, imho.
>
> Best regards,
>              Víctor Luaña
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> --
>
> Professor Laurence Marks
>
> "Research is to see what everybody else has seen, and to think what nobody
> else has thought", Albert Szent-Gyorgi
> www.numis.northwestern.edu ; Corrosion in 4D:
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-- 
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Gyorgi
www.numis.northwestern.edu ; Corrosion in 4D: MURI4D.numis.northwestern.edu
Partner of the CFW 100% program for gender equity, www.cfw.org/100-percent
Co-Editor, Acta Cryst A
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