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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.
The text was updated successfully, but these errors were encountered:
To run SOC calculations using
VaspMultiStageWorkChain
I need to improve/modify couple of sections:vasp_ncl
).vasp_ncl
as the code,VASP
internally setsLNONCOLLINEAR = .True.
, it is good to have this tag explicitly set in the generateINCAR
.The text was updated successfully, but these errors were encountered: