Page 1 of 1

vdW-DF functionals with spin-orbit coupling

PostPosted: 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.