<div dir="ltr">Dear Victor,<div><br></div><div>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.</div></div><div class="gmail_extra"><br><div class="gmail_quote">On Fri, Jun 15, 2018 at 8:14 AM, Víctor Luaña Cabal <span dir="ltr"><<a href="mailto:victor@fluor.quimica.uniovi.es" target="_blank">victor@fluor.quimica.uniovi.es</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">* Laurence Marks <<a href="mailto:L-marks@northwestern.edu">L-marks@northwestern.edu</a>> [2018-06-15 07:49:51 -0500]:<br>
<span class="">> 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>
</span>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>
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 \/`'`'`'\/   shortly before dying)<br>
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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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