I have used Vanderbilt USPP for generating a pseudopotential that does not include the spin-orbit term.

But I want to have the spin-orbit coupling term included in the pseudopotential, to do research on a van der Waal (VDW) hetero-structure of 2D materials.

How do I use Vanderbilt USPP to generate a pseudopotential including spin-orbit coupling? I'm working on the Mo atom.

  • $\begingroup$ Generating your own Pseudos and achieving transferrable results is a difficult task in my opinion. If you've generated your own pseudopotentials, including spin-orbit coupling might not be difficult after all. Pseudos themselves are a very broad area and one could spend months or even a year studying how they work and how to generate a 'good' pseudo. $\endgroup$
    – Xivi76
    Jun 18 '20 at 17:08

The spin-orbit effect is something that your code has to be able to do, it is not a property of the pseudopotential.

Here you can find other discussions about it:


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