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vdW-DF functionals with spin-orbit coupling

Posted: Mon Oct 30, 2017 5:21 pm
by rrobles
Dear VASP developers,

Is it possible to do an structural optimization with a functional from the vdW-DF family (LUSE_VDW = .TRUE.) and spin-orbit coupling (LSORBIT=T)?

When trying to do such calculation the program runs without complaints (in version 5.4.1 and previous ones), but it seems that it is not using the non-local correction. The line
"Total vdW correction in eV:"
is not added to the standard output and the result seems compatible with a GGA calculation without any non-local part.

Inspecting the source code it seems that spin-orbit coupling is not implemented with these functionals (although I am not very familiar with VASP code), so if that is true the code shouldn't run (at least without complaints).

Thanks.

Re: vdW-DF functionals with spin-orbit coupling

Posted: Tue Sep 10, 2024 2:45 pm
by support_vasp

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