[QE-users] How and which vdWs functional to include for SOC calculation on a given 2D material

Eesha Sanjay Andharia esandhar at uark.edu
Mon Feb 19 08:07:24 CET 2024


Hi everyone!
   I am trying to calculate SOC band-structure for a 2D material. I was able to do calculation without SOC using input_dft = "vdW-DF-obk8"
However, by setting up SOC calculations using the following input tags I get the following error. Which type of vdW functional is compatible with SOC calculations and how to include those corrections in scf calculation?

Best regards,
Eesha Andharia
Ph.D. Candidate,
MSEN-UARK
lspinorb = .true.
 noncolin = .true.
 starting_magnetization(1) = 0.0
 starting_magnetization(2) = 0.0
 starting_magnetization(3) = 0.0


    task #       111
    from nlc : error #         1
    vdW-DF not available for noncollinear spin case

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