Dear M., I do not quite get what the problem is. The solution may just be a matter of definition. The “Minimum Energy Path” that the NEB is alleged to find is the path in configuration space which *connects two minima* (hence the answer to your question, I guess) and whose maximum energy (along the path) is minimum (with respect to other paths). Put in a different way. What are you using the NEB for? Finding an energy barrier, right? Between what? Stable molecular configurations, right? (hence energy minima). Does this help? SB
> On 24 Aug 2018, at 13:12, Stella, Martina <[email protected]> wrote: > > Hi, > > I am new to NEBs calculations and I am getting familiar with the method. I > have a couple of questions, maybe trivial, but for which I don't have an > answer yet. Hopefully someone can help. > > 1) How is the energy for the Initial and final structure estimated when I > keep the two configurations frozen? > 2)Should it be exactly the same as the final relaxed energies that I would > get from completely separate calculations with the same simulation conditions > and same geometries? > 3) If they are not expected to be exactly the same which factors does the > difference I may see depend on? > > Thanks. > > > M. Stella > Post-Doctoral researcher > Physics Department, King's College London > Strand,London WC2R 2LS UK > > _______________________________________________ > users mailing list > [email protected] <mailto:[email protected]> > https://lists.quantum-espresso.org/mailman/listinfo/users > <https://lists.quantum-espresso.org/mailman/listinfo/users> — Stefano Baroni - SISSA, Trieste - http://stefano.baroni.me <http://stefano.baroni.me/>, stefanobaroni (Skype) I believe in the despotism of human life and happiness against the liberty of money and possessions - John Steinbeck
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