In VASP, where do we get the appropriate VDW_C6 and VDW_R0 for elements beyond Xe?

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Thomas M. Soini

You can retrieve them from the original code of the developers of DFT-D2.

A DFT-D2/DFT-D3 implementation can be downloaded there, which contains the desired DFT-D2 parameters for most elements. Also keep in mind that the units in which the parameters are encoded there are likely not the same as employed in VASP.

http://www.thch.uni-bonn.de/tc/index.php?section=downloads&subsection=DFT-D3&lang=english

Shaira Narido

Thank Dr. Soini for the reply. I have not yet tried checking the original DFT code for DFT-D2. Honestly, all I know is how to submit jobs and set some parameters in INCAR. But I will try reading through the link you provided. I will also ask our lab's admin.

My question is, once I find in the code the DFT-D2 parameters for the elements that I need, how do I convert these numbers to values that are implemented VASP? They have different units as you mentioned.

Thanks again.

The units should be either provided in the code or you can derive them by comparing with the values of the original DFT-D2 paper. The units expected by vasp should be listed in the corresponding manual so that this does not involve more than converting the units of the actual physical quantities (C6-coefficients and lengths).