This repository contains all the key VASP input files to reproduce the figures in the manuscript S. F. Weber et al., arXiv:2412.06625 (2024). To use VASP to calculate the atomic-site multipoles, a modified executable, which is not publicly available, must be compiled. Thus, for the multipole calculations, we include the output TENSMOM.R1.OUT files, as well as a python analysis scripts to extract the relevant multipoles discussed in the manuscript.

Folders: NiO_multipoles: input VASP files, as well as the output file, for calculation of bulk multipoles of NiO

CuMnAs_multipoles: input VASP files, as well as the output file, for calculation of bulk multipoles of CuMnAs

multipole_scripts: Python package tmom, which can be used to extract the multipoles of interest from the TENSMOM.R1.OUT file, and accompanying notebooks to reproduce the specific plots for NiO and CuMnAs in the manuscript

NiO_canting: POSCAR and KPOINT files, as well as the INCAR file for each value of canting angle in Fig. 5(c).

CuMnAS_canting: POSCAR and KPOINT files, as well as the INCAR file for each value of canting angle in Fig. 3(b). Naming convention of the INCARs specifies whether the canting is in-plane (parallel to surface) or out-of-plane (perpendicular to surface); whether the canting pattern is antiferroic (AFM) or ferroic (FM) in the surface plane; and the canting angle in degrees (e.g. 1p5=1.5 degrees, m1p5=-1.5 degrees).