[Wien] Transition-State/NEB Calculations

Fri Jun 15 16:14:44 CEST 2018

It may be worth looking at the CRYSTAL17 tutorial on this. http://tutorials.crystalsolutions.eu/tutorial.html?td=ts&tf=tutorial-ts_crystal#energytol 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<mailto:victor at fluor.quimica.uniovi.es>> wrote:
* Laurence Marks <L-marks at northwestern.edu<mailto: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
--
    .  .    "Never let your sense of morals prevent you from
   / `' \   doing what is right."
  /(o)(o)\  -- Salvor Hardin, "Foundation"
 /`. \/ .'\
/   '`'`   \ "Freedom!, freedom!, freedom! After that put whatever
|  \'`'`/  | term you like"
|  |'`'`|  |  --Largo Caballero (socialist, spanish president in the exile,
 \/`'`'`'\/   shortly before dying)
==(((==)))===================================+ A person is slave of his words
! Dr.Víctor Luaña, in silico chemist & prof. ! and owner of his silences.
! Departamento de Química Física y Analítica !
! Universidad de Oviedo, 33006-Oviedo, Spain ! The collective intelligence of
! e-mail:  <victor at fluor.quimica.uniovi.es<mailto:victor at fluor.quimica.uniovi.es>>  ! a comitee equals the CI of its
! phone: +34-984080927    fax: +34-985103125 ! worst divided by the number
+--------------------------------------------+ of members
 GroupPage: <https://urldefense.proofpoint.com/v2/url?u=http-3A__azufre.quimica.uniovi.es_&d=DwIFAw&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=M0UybH2-gJMze3tSI4Kh1ezEr54mB7Q2FdhXL7yxSW4&s=HZWTUTUX_scjGxU9AW4sWuQEHz8KmLZkcTCxw1m6YVw&e=>
 Articles:  <https://urldefense.proofpoint.com/v2/url?u=http-3A__scholar.google.com_citations-3Fuser-3DIbl1BWAAAAAJ-26hl-3Des&d=DwIFAw&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=M0UybH2-gJMze3tSI4Kh1ezEr54mB7Q2FdhXL7yxSW4&s=jVxlOeBl8GcsQCaRk1nsRRNqfA4TvM3bLhusJzJFOIA&e=>
 git-hub:   <https://urldefense.proofpoint.com/v2/url?u=https-3A__github.com_aoterodelaroza&d=DwIFAw&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=M0UybH2-gJMze3tSI4Kh1ezEr54mB7Q2FdhXL7yxSW4&s=NPbogvXHVdBLb7Ikr6ZtDldW2qG-mjWMKpiHZGYWusA&e=>
 ORCID: 0000-0003-4585-4627; RID: H-2045-2015
_______________________________________________
Wien mailing list
Wien at zeus.theochem.tuwien.ac.at<mailto:Wien at zeus.theochem.tuwien.ac.at>
https://urldefense.proofpoint.com/v2/url?u=http-3A__zeus.theochem.tuwien.ac.at_mailman_listinfo_wien&d=DwIFAw&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=M0UybH2-gJMze3tSI4Kh1ezEr54mB7Q2FdhXL7yxSW4&s=Ee0zsmG3LVm50umzwlug_XAYvuKha_lG1H9uUdZQlNI&e=
SEARCH the MAILING-LIST at:  https://urldefense.proofpoint.com/v2/url?u=http-3A__www.mail-2Darchive.com_wien-40zeus.theochem.tuwien.ac.at_index.html&d=DwIFAw&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=M0UybH2-gJMze3tSI4Kh1ezEr54mB7Q2FdhXL7yxSW4&s=NfajgiBSfBEAqcHcnDRizCluWrlYKa_vX-RHicaZuMs&e=

--
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<http://www.numis.northwestern.edu> ; Corrosion in 4D: MURI4D.numis.northwestern.edu<http://MURI4D.numis.northwestern.edu>
Partner of the CFW 100% program for gender equity, www.cfw.org/100-percent<http://www.cfw.org/100-percent>
Co-Editor, Acta Cryst A
-- The Open University is incorporated by Royal Charter (RC 000391), an exempt charity in England & Wales and a charity registered in Scotland (SC 038302). The Open University is authorised and regulated by the Financial Conduct Authority in relation to its secondary activity of credit broking.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20180615/42a1e27e/attachment.html>