Numerical data for “Origin of the magnetic exciton in the van der Waals antiferromagnet NiPS₃” by T. Klaproth, S. Aswartham, Y. Shemerliuk, S. Selter, O. Janson, J. van den Brink, B. Büchner, M. Knupfer, S. Pazek, D. Mikhailova, A. Efimenko, R. Hayn, A. Savoyant, V. Gubanov, and A. Koitzsch

This repository contains numerical data for the manuscript “Origin of the magnetic exciton in the van der Waals antiferromagnet NiPS₃” by T. Klaproth, S. Aswartham, Y. Shemerliuk, S. Selter, O. Janson, J. van den Brink, B. Büchner, M. Knupfer, S. Pazek, D. Mikhailova, A. Efimenko, R. Hayn, A. Savoyant, V. Gubanov, and A. Koitzsch.Directory Structure<code>├── bin</code><br><code>├── data</code><br><code>├── dft</code><br><code>│ ├── nips3.sc2b.sg3.fll04010.8x2x8</code><br><code>│ ├── nips3.sc2b.sg3.fll04010.mmppppmm.GMKG_path.8x4x8.unfold</code><br><code>│ ├── nips3.sc2c.sg15.fll04010.af.10x10x20.dos</code><br><code>│ └── nips3.uc1.sg12.gga.25x25x22.wf</code><br><code></code><code>├── img</code><br><code>└── raw</code><br><code></code><code> ├── dos</code><br><code> </code><code>└── loss</code><code>bin</code>Scripts that perform calculations, create data in <code>raw,</code> and generate figures in <code>img</code>.<code>data</code>Experimental magnetic susceptibility data.<code>dft</code><code>I/O files of DFT calculations (FPLO).</code><code>img</code>Figures generated by scripts in <code>bin</code>.<code>raw</code>Data generated by scripts in <code>bin</code>.RecalculationExcept for the DFT results, all data be recalculated by executing:<code>&gt;&gt;&gt; make clean; make</code>Note that the original files in <code>raw</code> and <code>img</code> will be overwritten.