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I have never found any tags or documentation regarding external magnetic field in VASP but in different well known published articles$^1$, the implementation of the external magnetic field by VASP has been discussed.

Can anyone please explain how is it possible to simulate the external magnetic field in VASP?

  1. Li, Jiaheng, et al. "Intrinsic magnetic topological insulators in van der Waals layered MnBi2Te4-family materials." Science Advances 5.6 (2019): eaaw5685.
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  • $\begingroup$ +1. We also have a VASP chatroom, could you drop by and say hello at least once? chat.stackexchange.com/rooms/109983/vasp $\endgroup$
    – Nike Dattani
    Aug 29, 2020 at 20:37
  • $\begingroup$ EFIELD has been implemented since at least 4.6. Now you just have to sort out which direction. $\endgroup$
    – Bituoso
    Aug 31, 2020 at 3:20

3 Answers 3

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VASP can't deal with the external magnetic field, but VASP can deal with the spin-polarized and noncolinear magnetism. You should read carefully the cited paper. As far as I have known, MnBi2Te4 is AFM semiconductor. You can do the spin-polarized calculation and noncolinear calculation for it with VASP.

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I think that the standard VASP distribution cannot deal with external magnetic fields, but there are a number of papers in which VASP has been modified to enable calculations with an external magnetic field.

This paper by Bousquet, Spaldin, and Delaney explains how to incorporate a Zeeman field in the Hohenberg-Kohn energy functional (Eqs. 1 and 2 in the paper), implements it in VASP, and uses it to perform calculations under an applied external magnetic field.

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To address the paper, I don't believe they actually do any calculations in magnetic fields, they simply state what they expect would occur due to other calculations previously done by others. Since VASP is a pretty closed off code, I would be surprised if anyone has implemented magnetic fields into VASP directly.

My understanding is that DFT tends breakdown in these sorts of calculations so you need a highly specialized code (BDFT?) in order to do these calculations. This would likely require the ability to make psuedopotentials which are appropriate to the theory changes. I am very uninformed on this part of the field though.

Staying on topic though, for those two reasons I suspect they speculate on these calculations rather than actually performing them.

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