UT theoretical chemistry code forum

Thank you very much for your reply Dr. Graeme! Can I clarify something, what do you exactly mean by minimizing that image? Does it mean that I need to relax the image? I checked my INCAR file and the only difference that I made was to lower the convergence criterion for the NEB run (I used EDIFFG ...

I am doing NEB calculation on water splitting on certain surfaces, and after NEB convergence and looking at the results, I found out that the 1st image has a lower energy than the 0th image which is the fixed initial point. Is this reasonable or does this make sense, considering that the fixed ...

Greetings!

I am new to bader charge analysis, and I would like to do some test calculations on surface-adsorbate interaction.

I know that in order to calculate the charge transfer between adsorbate and surface, the usual method is to calculate first the bader charge on the surface+adsorbate ...