My Community

Is it possible to somehow get a LDOS evaluated at an off-atom site? (In particular, at a height above the surface plane in a slab calculation).

An intuitive way to accomplish this would seem to be the VASP equivalent of a dummy/ghost atom, with no electrons and zero psuedopotential, merely defining a site in space. I don't this this is possible (or at least I don't know how to make sure a null potential, although it is probably straightforward for those who know what they are doing.)

Alternatively, are there any tools that read the WAVECAR file, so as to evaluate the Kohn-Sham orbitals at a point in same an calculate such a quantity manually?

Thanks for any guidance.

Hi,

We're sorry that we didn’t answer your question. This does not live up to the quality of support that we aim to provide. The team has since expanded. If we can still help with your problem, please ask again in a new post, linking to this one, and we will answer as quickly as possible.

Best wishes,

VASP