<html><head></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; ">Thanks Layla,<div><br></div><div>Bests</div><div><br></div><div>Ettore<br><div><div>On Sep 22, 2011, at 9:46 AM, Layla Martin-Samos wrote:</div><br class="Apple-interchange-newline"><blockquote type="cite">Dear Ettore, you can put more intermediate images by hand and the NEB algorythm will "relax" then for you. I put relax within "" because neb relaxes along the perpendicular directions of the chain.<br><br>
best regards<br><br>Layla<br><br><div class="gmail_quote">2011/9/22 Ettore Baldini-Neto <span dir="ltr"><<a href="mailto:neto.baldini@gmail.com">neto.baldini@gmail.com</a>></span><br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex;">
Dear users,<br>
<br>
I have some questions regarding a NEB calculation.<br>
<br>
As input to a neb file I should use, at least, the initial and final positions (both well previously relaxed).<br>
What I want is to calculated the energy barrier for the transition of a metal from one stable position (let's say a hollow position on a C ring) to another one (also stable but with slightly higher total energy than first, let's say the Top position).<br>
<br>
When I use just the initial and final positions and perform the calculations, asking the code to automatically divide the grid, I get an ascendent curve form the first to the last as expected.<br>
But at a position just before the Top position I also expect the energy barrier to be a little higher than the energy at this final site (Top) because the metal is at a unstable position.<br>
<br>
So here are is my question, a very basic one since I have no previous experience with this kind of calculation.<br>
<br>
I can put more intermediate images, automatically or by hand, in order to better mapping the region around this position (Top).<br>
In the second case, should these intermediate images be previously optimized or the neb does it for me??<br>
<br>
Thanks in advance,<br>
<br>
<br>
***************************************************************************************<br>
<font color="#888888">Ettore Baldini-Neto<br>
Researcher at W. von Braun Center for Advanced Research, Campinas, Brazil<br>
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