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<font face="Helvetica" size="1"><span style="font-size: 12px;">Hi,</span></font></div>
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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. </div>
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1) How is the energy for the Initial and final structure estimated when I keep the two configurations frozen? </div>
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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? </div>
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3) If they are not expected to be exactly the same which factors does the difference I may see depend on? </div>
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Thanks. </div>
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<p>M. Stella</p>
<p>Post-Doctoral researcher</p>
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<p class="p1"><span class="s1">Physics Department, King's College London</span></p>
<p class="p1"><span class="s1">Strand,London WC2R 2LS UK</span></p>
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