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
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