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Magnetism and spin-orbit coupling in GW calculations
Posted: Tue May 23, 2023 6:47 pm
by irene_aguilera1
Dear all. Is it possible to perform GW calculations for magnetic materials including fully spin-orbit coupling (SOC included in the calculation of G and W)? Or can the SOC only be added as an a-posteriori correction to the GW result without SOC? (We would like to calculate ferromagnetic MnBi2Te4 for which it's very important to include SOC accurately.) Thanks.
Re: Magnetism and spin-orbit coupling in GW calculations
Posted: Wed May 24, 2023 2:42 pm
by martin.schlipf
As far as I know, this should work. I will inquire if there are any restrictions in this regard.
Re: Magnetism and spin-orbit coupling in GW calculations
Posted: Tue May 30, 2023 9:58 am
by martin.schlipf
I asked for clarification and the legacy algorithm is indeed compatible with both magnetism and spin-orbit coupling. The novel low-scaling approach (ALGO with R at the end) is in VASP.6.4 only compatible with magnetism and not with SOC.