<html xmlns:v="urn:schemas-microsoft-com:vml" xmlns:o="urn:schemas-microsoft-com:office:office" xmlns:w="urn:schemas-microsoft-com:office:word" xmlns:m="http://schemas.microsoft.com/office/2004/12/omml" xmlns="http://www.w3.org/TR/REC-html40">
<head>
<meta http-equiv="Content-Type" content="text/html; charset=utf-8">
<meta name="Generator" content="Microsoft Word 14 (filtered medium)">
<style><!--
/* Font Definitions */
@font-face
{font-family:Calibri;
panose-1:2 15 5 2 2 2 4 3 2 4;}
@font-face
{font-family:Tahoma;
panose-1:2 11 6 4 3 5 4 4 2 4;}
/* Style Definitions */
p.MsoNormal, li.MsoNormal, div.MsoNormal
{margin:0cm;
margin-bottom:.0001pt;
font-size:12.0pt;
font-family:"Times New Roman","serif";}
a:link, span.MsoHyperlink
{mso-style-priority:99;
color:blue;
text-decoration:underline;}
a:visited, span.MsoHyperlinkFollowed
{mso-style-priority:99;
color:purple;
text-decoration:underline;}
span.EmailStyle17
{mso-style-type:personal-reply;
font-family:"Calibri","sans-serif";
color:#1F497D;}
.MsoChpDefault
{mso-style-type:export-only;
font-family:"Calibri","sans-serif";
mso-fareast-language:EN-US;}
@page WordSection1
{size:612.0pt 792.0pt;
margin:72.0pt 72.0pt 72.0pt 72.0pt;}
div.WordSection1
{page:WordSection1;}
--></style><!--[if gte mso 9]><xml>
<o:shapedefaults v:ext="edit" spidmax="1026" />
</xml><![endif]--><!--[if gte mso 9]><xml>
<o:shapelayout v:ext="edit">
<o:idmap v:ext="edit" data="1" />
</o:shapelayout></xml><![endif]-->
</head>
<body lang="EN-GB" link="blue" vlink="purple">
<div class="WordSection1">
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D">It may be worth looking at the CRYSTAL17 tutorial on this.
<a href="http://tutorials.crystalsolutions.eu/tutorial.html?td=ts&tf=tutorial-ts_crystal#energytol">
http://tutorials.crystalsolutions.eu/tutorial.html?td=ts&tf=tutorial-ts_crystal#energytol</a> CRYSTAL does not use NEB but does suggest you use a high SCF tolerance 10<sup>-11</sup>H. It may also be worth looking at their method.<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D">The only place I have personally encountered NEB is In AMBER using classical force fields.<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D">Elaine A. Moore<o:p></o:p></span></p>
<p class="MsoNormal"><sup><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D"><o:p> </o:p></span></sup></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D"><o:p> </o:p></span></p>
<p class="MsoNormal"><b><span lang="EN-US" style="font-size:10.0pt;font-family:"Tahoma","sans-serif"">From:</span></b><span lang="EN-US" style="font-size:10.0pt;font-family:"Tahoma","sans-serif""> Wien [mailto:wien-bounces@zeus.theochem.tuwien.ac.at]
<b>On Behalf Of </b>Laurence Marks<br>
<b>Sent:</b> 15 June 2018 14:20<br>
<b>To:</b> A Mailing list for WIEN2k users<br>
<b>Subject:</b> Re: [Wien] Transition-State/NEB Calculations<o:p></o:p></span></p>
<p class="MsoNormal"><o:p> </o:p></p>
<div>
<p class="MsoNormal">Dear Victor,<o:p></o:p></p>
<div>
<p class="MsoNormal"><o:p> </o:p></p>
</div>
<div>
<p class="MsoNormal">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.<o:p></o:p></p>
</div>
</div>
<div>
<p class="MsoNormal"><o:p> </o:p></p>
<div>
<p class="MsoNormal">On Fri, Jun 15, 2018 at 8:14 AM, Víctor Luaña Cabal <<a href="mailto:victor@fluor.quimica.uniovi.es" target="_blank">victor@fluor.quimica.uniovi.es</a>> wrote:<o:p></o:p></p>
<p class="MsoNormal">* Laurence Marks <<a href="mailto:L-marks@northwestern.edu">L-marks@northwestern.edu</a>> [2018-06-15 07:49:51 -0500]:<br>
> Dear All,<br>
> <br>
> I am part way through developing new code for transition-state (TS)<br>
> calculations. I observed one thing which may be "well-known" with other<br>
> codes; since currently WIen2k cannot do such calculations I have no<br>
> experience. The observation is that at/near the TS one needs a fairly good<br>
> k-mesh, just using gamma fails. (This may be a Wien2k phenomenon.) Has<br>
> anyone heard of this?<br>
<br>
Prof. Marks,<br>
<br>
I have no experience in solid state calculations but, regarding<br>
molecules, it is kind of normal that TS become problematic to find.<br>
In a minimum all gradient paths arrive to the critical point you are<br>
looking for. In a TS you have gradient paths coming to but also a<br>
gradient line escaping from the critical point.<br>
<br>
Under "morse theory gradient flow" you will find scores of material.<br>
<br>
Good luck developing the TS code! It will be a much appreciated addition<br>
to wien2k, imho.<br>
<br>
Best regards,<br>
Víctor Luaña<br>
--<br>
. . "Never let your sense of morals prevent you from<br>
/ `' \ doing what is right." <br>
/(o)(o)\ -- Salvor Hardin, "Foundation"<br>
/`. \/ .'\ <br>
/ '`'` \ "Freedom!, freedom!, freedom! After that put whatever<br>
| \'`'`/ | term you like"<br>
| |'`'`| | --Largo Caballero (socialist, spanish president in the exile,<br>
\/`'`'`'\/ shortly before dying)<br>
==(((==)))===================================+ A person is slave of his words<br>
! Dr.Víctor Luaña, in silico chemist & prof. ! and owner of his silences.<br>
! Departamento de Química Física y Analítica !<br>
! Universidad de Oviedo, 33006-Oviedo, Spain ! The collective intelligence of<br>
! e-mail: <<a href="mailto:victor@fluor.quimica.uniovi.es">victor@fluor.quimica.uniovi.es</a>> ! a comitee equals the CI of its<br>
! phone: +34-984080927 fax: +34-985103125 ! worst divided by the number<br>
+--------------------------------------------+ of members<br>
GroupPage: <<a href="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=" target="_blank">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=</a>><br>
Articles: <<a href="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=" target="_blank">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=</a>><br>
git-hub: <<a href="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=" target="_blank">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=</a>><br>
ORCID: 0000-0003-4585-4627; RID: H-2045-2015<br>
_______________________________________________<br>
Wien mailing list<br>
<a href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a><br>
<a href="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=" target="_blank">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=</a><br>
SEARCH the MAILING-LIST at: <a href="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=" target="_blank">
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=</a><o:p></o:p></p>
</div>
<p class="MsoNormal"><br>
<br clear="all">
<o:p></o:p></p>
<div>
<p class="MsoNormal"><o:p> </o:p></p>
</div>
<p class="MsoNormal">-- <o:p></o:p></p>
<div>
<div>
<div>
<div>
<div>
<div>
<div>
<div>
<div>
<div>
<p class="MsoNormal"><span style="font-size:9.5pt">Professor Laurence Marks</span><o:p></o:p></p>
</div>
<div>
<p class="MsoNormal"><span style="font-size:9.5pt">"Research is to see what everybody else has seen, and to think what nobody else has thought", Albert Szent-Gyorgi</span><br>
<a href="http://www.numis.northwestern.edu" target="_blank">www.numis.northwestern.edu</a> ; <span style="font-size:9.5pt">Corrosion in 4D:
</span><a href="http://MURI4D.numis.northwestern.edu" target="_blank"><span style="font-size:9.5pt">MURI4D.numis.northwestern.edu</span></a><o:p></o:p></p>
<div>
<p class="MsoNormal"><span style="font-size:9.5pt">Partner of the CFW 100% program for gender equity, </span><a href="http://www.cfw.org/100-percent" target="_blank"><span style="font-size:9.5pt">www.cfw.org/100-percent</span></a><o:p></o:p></p>
</div>
<div>
<p class="MsoNormal">Co-Editor, Acta Cryst A<o:p></o:p></p>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
-- 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.
</body>
</html>