To run SOC calculations using VaspMultiStageWorkChain I need to improve/modify couple of sections:
[ ] MAGMOM tag: This needs to be constructed with different directive compared to collinear calculations. Herein, we have to explicitly provide three values for each ion in the system.
[ ] SAXIS tag: It will define the quantisation axis for non-collinear spins. It has to be become a user-defined input with a default.
[ ] Verification that user provided non-collinear version of code (i.e., vasp_ncl).
[ ] Although by using vasp_ncl as the code, VASP internally sets LNONCOLLINEAR = .True., it is good to have this tag explicitly set in the generate INCAR.
[ ] Parser and output dictionary. This needs to be addressed once I have proper set of results in hand.
To run SOC calculations using
VaspMultiStageWorkChainI need to improve/modify couple of sections:vasp_ncl).vasp_nclas the code,VASPinternally setsLNONCOLLINEAR = .True., it is good to have this tag explicitly set in the generateINCAR.