<div dir="ltr">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).</div><div class="gmail_extra"><br><div class="gmail_quote">On Fri, Jun 15, 2018 at 9:14 AM, E.A.Moore <span dir="ltr"><<a href="mailto:e.a.moore@open.ac.uk" target="_blank">e.a.moore@open.ac.uk</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
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<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="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=" target="_blank">
http://tutorials.<wbr>crystalsolutions.eu/tutorial.<wbr>html?td=ts&tf=tutorial-ts_<wbr>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.<u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1f497d"><u></u> <u></u></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.<u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1f497d"><u></u> <u></u></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1f497d">Elaine A. Moore<u></u><u></u></span></p>
<p class="MsoNormal"><sup><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1f497d"><u></u> <u></u></span></sup></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1f497d"><u></u> <u></u></span></p>
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<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:<a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at" target="_blank">wien-bounces@zeus.<wbr>theochem.tuwien.ac.at</a>]
<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<u></u><u></u></span></p><div><div class="h5">
<p class="MsoNormal"><u></u> <u></u></p>
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<p class="MsoNormal">Dear Victor,<u></u><u></u></p>
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<p class="MsoNormal"><u></u> <u></u></p>
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<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.<u></u><u></u></p>
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<p class="MsoNormal"><u></u> <u></u></p>
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<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.<wbr>es</a>> wrote:<u></u><u></u></p>
<p class="MsoNormal">* Laurence Marks <<a href="mailto:L-marks@northwestern.edu" target="_blank">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>
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<p class="MsoNormal"><span style="font-size:9.5pt">Professor Laurence Marks</span><u></u><u></u></p>
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</blockquote></div><br><br clear="all"><div><br></div>-- <br><div class="gmail_signature" data-smartmail="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><span style="font-size:12.8px">Professor Laurence Marks</span><br></div><div dir="ltr"><span style="font-size:12.8px">"Research is to see what everybody else has seen, and to think what nobody else has thought", </span><span style="font-size:12.8px">Albert Szent-Gyorgi</span><br><a href="http://www.numis.northwestern.edu" target="_blank">www.numis.northwestern.edu</a> ; <span style="font-size:12.8px">Corrosion in 4D: </span><a href="http://MURI4D.numis.northwestern.edu" style="font-size:12.8px" target="_blank">MURI4D.numis.northwestern.edu</a><div><span style="font-size:12.8px">Partner of the CFW 100% program for gender equity, </span><a href="http://www.cfw.org/100-percent" style="font-size:12.8px" target="_blank">www.cfw.org/100-percent</a></div><div>Co-Editor, Acta Cryst A</div></div></div></div></div></div></div></div></div></div></div>
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