I am trying to calculate magnetic properties in my material with VASP, much like Fig 3b of this paper. The paper says:
"To understand the origin of the SIAin monolayer MnBi2Te4, we performed the atom-resolved SIA calculations by changing the SOC strength of the atoms separately. As shown in Fig.3(a), when we take into account only one kind of the element’s SOC, the SIA is much smaller than that in the real situation (denoted by the black line). In other words, the SOC of each element alone cannot cause the SIA. Actually, the SIA mainly originates from the joint SOC effect of Mn and Te atoms, because the calculated SIA approaches the correct value only when the SOC of the Mn and Te atoms is considered simultaneously [see Fig.3(b)]."
How do I calculate the curves that only involve Bi and Te, or Bi and Mn, or Mn and Te, for example?
The paper says: "Our DFT calculations were performed using the Viennaab initiosimulation package (VASP)"