Thanks Layla, Bests
Ettore On Sep 22, 2011, at 9:46 AM, Layla Martin-Samos wrote: > 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. > > best regards > > Layla > > 2011/9/22 Ettore Baldini-Neto <neto.baldini at gmail.com> > Dear users, > > I have some questions regarding a NEB calculation. > > As input to a neb file I should use, at least, the initial and final > positions (both well previously relaxed). > 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). > > 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. > 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. > > So here are is my question, a very basic one since I have no previous > experience with this kind of calculation. > > I can put more intermediate images, automatically or by hand, in order to > better mapping the region around this position (Top). > In the second case, should these intermediate images be previously optimized > or the neb does it for me?? > > Thanks in advance, > > > *************************************************************************************** > Ettore Baldini-Neto > Researcher at W. von Braun Center for Advanced Research, Campinas, Brazil > *************************************************************************************** > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110922/672c2137/attachment.htm
