Numerical data for “Realization of Quantum Spin Star Lattice Proximity to the Triangular Limit in Organic-inorganic Copper Sulfate” by Hajime Ishikawa, Yuto Ishii, Takeshi Yajima, Yasuhiro H. Matsuda, Koichi Kindo, Yusei Shimizu, Ioannis Rousochatzakis, Ulrich K. Rößler, and Oleg Janson

This repository contains numerical data for the manuscript "<i>Realization of Quantum Spin Star Lattice Proximity to the Triangular Limit in Organic-inorganic Copper Sulfate</i>" by Hajime Ishikawa, Yuto Ishii, Takeshi Yajima, Yasuhiro H. Matsuda, Koichi Kindo, Yusei Shimizu, Ioannis Rousochatzakis, Ulrich K. Rößler, and Oleg Janson.Directory Structure<code>├── aux</code><br><code>├── bin</code><br><code>│ ├── chifit</code><br><code>├── data</code><br><code>├── dft</code><br><code>│ ├── dimacus_h_opt.uc1.sg148.pbe96.18x18x18.wf</code><br><code>├── img</code><br><code>├── raw</code><br><code>│ ├── diag</code><br><code>│ │ ├── input</code><br><code>│ │ └── output</code><br><code>│ │ └── mh_z_for_powder_aver</code><br><code>│ ├── fitchi</code><br><code>│ │ └── output</code><br><code>│ ├── heisenberg_exchanges</code><br><code>│ └── wannier_fit</code><br><code>├── src</code><br><code>│ ├── diag</code><br><code>│ └── fig_levels</code><br><code>└── str</code><code>aux</code>Python modules (fiblat and its dependencies) will be stored here.<code>bin</code>Scripts that perform simulations and create generate figures in `img`:<code>plot_fig3.py</code><code>plot_figSChiDevED.py</code><code>plot_figSChiDevTriang.py</code><code>plot_figSChiFitTriang.py</code><code>plot_figSChiIsoVsAniso.py</code>Furthermore:<code>calculate_heisenberg_exchanges.py</code> calculated isotropic exchanges from DFT+U total energies.<code>evaluate_anisotropy_of_jt.ipynb</code> evaluates the DM exchange in different reference frames.<code>plot_wannier_fit_and_dos.ipynb</code> plots the result of a Wannier fit with an effective single-orbital model.Auxiliary scripts:<code>calculate_chi_for_aniso_triangle_and_fit.py</code> uses the analytical expressions given in the Supplemental material.<code>calculate_powder_averaged_mh.py</code> performs powder-averaging by using a Fibonacci sphere.<code>data</code>Experimental thermodynamic data (magnetic susceptibility, specific heat, magnetization).<code>dft</code>Results of first-principles DFT calculations.<code>img</code>Figures generated by scripts in <code>bin</code>.<code>raw</code>Raw input and output files of the diagonalization routine (<code>diag</code>), scripts that fit the experimental susceptibility data (<code>fitchi</code>), the DFT+U total energies (<code>heisenberg_exchanges</code>) and plot the Wannier fit (<code>wannier_fit</code>).<code>src</code>Source files for the diagonalization routine (<code>diag</code>) and the graphical input for the panel (b) of Fig. 3 (<code>fig_levels</code>).<code>str</code>Vesta files and ancillary graphics.RecalculationExcept for the DFT results, all data be recalculated by executing:<code>&gt;&gt;&gt; make</code><br>The requirements are:C++ compiler (e.g., clang++)Eigen librarypython3(optional) MKLNote that the original files in <code>img</code> will be overwritten.