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<p><font face="Helvetica, Arial, sans-serif">Dear Prof. Marks,</font></p>
<p><font face="Helvetica, Arial, sans-serif">I just mention I am not
an expert of such method, but I have already preformed few NEB
and CI-NEB calculations using the VASP code. <br>
</font></p>
<p><font face="Helvetica, Arial, sans-serif">I would like to say it
depends what do you expect : just optimize atomic positions
between images, extract an accurate activation energy,... Because
forces are based on energy derivatives, I would say you need to
adjust your k-mesh and the size of your basis set as far as
possible.<br>
</font></p>
<p><font face="Helvetica, Arial, sans-serif">All the best,</font></p>
<p><font face="Helvetica, Arial, sans-serif">William</font><br>
</p>
<br>
<div class="moz-cite-prefix">Le 15/06/2018 à 15:19, Laurence Marks a
écrit :<br>
</div>
<blockquote type="cite"
cite="mid:CANkSMZAGr3W_8=y2ijfcuNGQ1=mgBiu+11DTp7eZBJA9a2X26w@mail.gmail.com">
<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" moz-do-not-send="true">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"
moz-do-not-send="true">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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<div dir="ltr"><span style="font-size:12.8px">Professor
Laurence Marks</span><br>
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<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
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<pre class="moz-signature" cols="72">--
William LAFARGUE-DIT-HAURET
PhD Student
--------------------------------------------------
Institut des Sciences Chimiques de Rennes UMR 6226
Equipe Chimie Théorique Inorganique
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