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)]."

enter image description here

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)"

  • $\begingroup$ +1 and welcome to our new community! Thank you so much for contributing your question here, and we hope to see much more of you in the future! I'm having trouble understanding your question though: The title says that you want to change the SOC strength of two or three elements, and the body of your question says that you want to maintain the SOC of two elements. Can you be more specific about what you want? $\endgroup$ Nov 2, 2022 at 16:15
  • $\begingroup$ Also you might be interested in this: mattermodeling.stackexchange.com/q/9494/5 and this: mattermodeling.stackexchange.com/q/4657/5 and the rest of these: mattermodeling.stackexchange.com/questions/tagged/… $\endgroup$ Nov 2, 2022 at 16:15
  • $\begingroup$ I've tried to help get this question answered for you but that user (who knows a decent amount about SOC in VASP) is also confused about what you're asking. That means at least two of us are confused, so I suggest that you clarify the question ASAP so it doesn't get any close votes! $\endgroup$ Nov 2, 2022 at 23:26
  • $\begingroup$ Thanks. I want to close the SOC of the other elements and only maintain the SOC of two selected elements, like PHYSICAL REVIEW B 100, 134438 (2019) Fig3(b), in this figure, the authors calculated 2 different kinds of the elements’ SOC and close the others'. $\endgroup$
    – liao guo
    Nov 3, 2022 at 2:32
  • $\begingroup$ What do you mean by "close" the SOC? $\endgroup$ Nov 3, 2022 at 3:07