Most research involving NEB calculations done through DFT and other similar computational methods (for example, in Orca) shows the X-axis as the Displacement. What does this displacement refer to, and how is it calculated?
There is a dist.pl file in the NEB module you can use the following command to find the distance between initial and final configuration
./disl.pl initial/CONTCAR final/CONTCAR
Muhammad Waqas Qureshi, Thank you for the suggestion! I assumed that you were referring to the script in the VTST tools. I checked the script and what I understood from that is that it calculates the distances between the initial and final images.
What I am curious now is why we are concerned about this value in particular when we could just plot the energy vs. image number?
Dear Hashan Peiris,
in a NEB calculation, each computed image corresponds to a given geometry along the transition path in configuration space. The computed distance is distance between successive geometries in configuration space (i.e. the distance for a given atom between two successive geometries, summed for all atoms). By design, all images are equidistant when using this distance metric. Therefore one can use it or the image numbers indifferently.
HTH,
Laurent
Dear all, I am new to here and even I don't know how to install it. Can you please help me for installation ? I downloaded Version: 3.1 from website.
Thanks
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