vdW-DF functionals with spin-orbit coupling

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vdW-DF functionals with spin-orbit coupling

#1 Post by rrobles » Mon Oct 30, 2017 5:21 pm

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).


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