DOI: 10.6084/m9.figshare.23723658.v2
title: Experimental and Numerical data for the manuscript “<i>Observation of giant circular dichroism induced by electronic chirality in TiSe</i><sub><em>2</em></sub>” by Q. Xiao, O. Janson, S. Francoual, Q. Qiu, Q. Li, S. Zhang, W. Xie, P. Bereciartua, J. van den Brink, J. van Wezel, and Y. Peng

description: This repository contains experimental and numerical data for the manuscript <i>"Observation of giant circular dichroism induced by electronic chirality in TiSe</i><sub><em>2</em></sub>'' by Q. Xiao, O. Janson, S. Francoual, Q. Qiu, Q. Li, S. Zhang, W. Xie, P. Bereciartua, J. van den Brink, J. van Wezel, and Y. Peng.Directory Structure├── <code>aux</code><br>├── <code>bin</code><br>├── <code>dft</code><br>│ ├── <code>kitou2019.sg165.gga.nonrel.20x20x10</code><br>│ ├── <code>kitou2019.sg165.gga.nonrel.20x20x10.efg</code><br>│ ├── <code>peng2022.sg5.delta_0.gga.nonrel.18x18x9</code><br>│ ├── <code>peng2022.sg5.delta_0.gga.nonrel.18x18x9.efg</code><br>│ ├── <code>peng2022.sg5.delta_0.gga.nonrel.23x23x12</code><br>│ ├── <code>peng2022.sg5.delta_0.gga.nonrel.23x23x12.efg</code><br>│ ├── <code>peng2022.sg5.delta_0p005.gga.nonrel.18x18x9</code><br>│ ├── <code>peng2022.sg5.delta_0p005.gga.nonrel.18x18x9.efg</code><br>│ ├── <code>peng2022.sg5.delta_0p015.gga.nonrel.18x18x9</code><br>│ ├── <code>peng2022.sg5.delta_0p015.gga.nonrel.18x18x9.efg</code><br>│ ├── <code>peng2022.sg5.delta_0p01.gga.fullrel.13x13x7</code><br>│ ├── <code>peng2022.sg5.delta_0p01.gga.fullrel.13x13x7.efg</code><br>│ ├── <code>peng2022.sg5.delta_0p01.gga.nonrel.18x18x9</code><br>│ ├── <code>peng2022.sg5.delta_0p01.gga.nonrel.18x18x9.efg</code><br>│ ├── <code>peng2022.sg5.delta_0p01.gga.nonrel.23x23x12</code><br>│ ├── <code>peng2022.sg5.delta_0p01.gga.nonrel.23x23x12.efg</code><br>│ ├── <code>peng2022.sg5.delta_0p02.gga.nonrel.18x18x9</code><br>│ ├── <code>peng2022.sg5.delta_0p02.gga.nonrel.18x18x9.efg</code><br>│ ├── <code>peng2022.sg5.delta_0p04.gga.nonrel.18x18x9</code><br>│ ├── <code>peng2022.sg5.delta_0p04.gga.nonrel.18x18x9.efg</code><br>│ ├── <code>peng2022.sg5.delta_0p5.gga.fullrel.9x9x5</code><br>│ ├── <code>peng2022.sg5.delta_0p5.gga.fullrel.9x9x5.efg</code><br>│ ├── <code>peng2022.sg5.delta_0p5.gga.nonrel.17x17x10</code><br>│ ├── <code>peng2022.sg5.delta_0p5.gga.nonrel.17x17x10.efg</code><br>│ ├── <code>peng2022.sg5.delta_0p5_gga_opt.gga.nonrel.15x15x7</code><br>│ ├── <code>peng2022.sg5.delta_0p5_gga_opt.gga.nonrel.15x15x7.efg</code><br>│ ├── <code>peng2022.sg5.delta_0p5.plus_ti_1.gga.nonrel.13x13x6</code><br>│ ├── <code>peng2022.sg5.delta_0p5.plus_ti_1.gga.nonrel.13x13x6.efg</code><br>│ ├── <code>peng2022.sg5.delta_0p5.plus_ti_2.gga.nonrel.13x13x6</code><br>│ ├── <code>peng2022.sg5.delta_0p5.plus_ti_2.gga.nonrel.13x13x6.efg</code><br>│ ├── <code>peng2022.sg5.delta_1p0.gga.nonrel.17x17x10</code><br>│ ├── <code>peng2022.sg5.delta_1p0.gga.nonrel.17x17x10.efg</code><br>│ ├── <code>peng2022.sg5.delta_2p0.gga.nonrel.17x17x10</code><br>│ ├── <code>peng2022.sg5.delta_2p0.gga.nonrel.17x17x10.efg</code><br>│ ├── <code>subedi2022.sg5.gga.nonrel.17x17x14</code><br>│ └── <code>subedi2022.sg5.gga.nonrel.17x17x14.efg</code><br>├── <code>efg</code><br>│ ├── <code>kitou2019.sg165.gga.nonrel.20x20x10.json</code><br>│ ├── <code>peng2022.sg5.delta_0.gga.nonrel.18x18x9.json</code><br>│ ├── <code>peng2022.sg5.delta_0.gga.nonrel.23x23x12.json</code><br>│ ├── <code>peng2022.sg5.delta_0p005.gga.nonrel.18x18x9.json</code><br>│ ├── <code>peng2022.sg5.delta_0p015.gga.nonrel.18x18x9.json</code><br>│ ├── <code>peng2022.sg5.delta_0p01.gga.fullrel.13x13x7.json</code><br>│ ├── <code>peng2022.sg5.delta_0p01.gga.nonrel.18x18x9.json</code><br>│ ├── <code>peng2022.sg5.delta_0p01.gga.nonrel.23x23x12.json</code><br>│ ├── <code>peng2022.sg5.delta_0p02.gga.nonrel.18x18x9.json</code><br>│ ├── <code>peng2022.sg5.delta_0p04.gga.nonrel.18x18x9.json</code><br>│ ├── <code>peng2022.sg5.delta_0p5.gga.fullrel.9x9x5.json</code><br>│ ├── <code>peng2022.sg5.delta_0p5.gga.nonrel.17x17x10.json</code><br>│ ├── <code>peng2022.sg5.delta_0p5_gga_opt.gga.nonrel.15x15x7.json</code><br>│ ├── <code>peng2022.sg5.delta_0p5.plus_ti_1.gga.nonrel.13x13x6.json</code><br>│ ├── <code>peng2022.sg5.delta_0p5.plus_ti_2.gga.nonrel.13x13x6.json</code><br>│ ├── <code>peng2022.sg5.delta_1p0.gga.nonrel.17x17x10.json</code><br>│ ├── <code>peng2022.sg5.delta_2p0.gga.nonrel.17x17x10.json</code><br>│ └── <code>subedi2022.sg5.gga.nonrel.17x17x14.json</code><br>├── <code>exp</code><br>├── <code>log</code><br>├── <code>npz</code><br>├── <code>plots</code><br>│ ├── <code>fits</code><br>│ ├── <code>psi_3_panels</code><br>│ ├── <code>raw_faniso</code><br>│ ├── <code>raw_fit</code><br>│ └── <code>solutions</code><br>└── <code>README.md</code><code>aux</code>Instructions for plotting scripts: <code><strong>plot.json</strong></code> required for <code>bin/plot_all_psi_3_panels.py</code> and <code><strong>solutions.json</strong></code> required for <code>bin/plot_solution.py</code><b>Warning:</b> These files will not be recalculated automatically.<code>bin</code>The following scripts call <i>faniso</i> for different structures:<code>calculate_kitou2019.sg165.sh</code><code>calculate_peng2022_all.sg5.sh</code><code>calculate_peng2022.sg5.sh</code><code>calculate_subedi2022.sg5.sh</code>Output is written to <code>plots/raw_faniso</code>. The following scripts are also used:<code><strong>plot_all_psi_3_panels.py</strong></code>: plots selected polarizations (3 panels), output in <code>plots/psi_3_panels</code><code><strong>fit_peng2022.sg5.lc_rc_lh.py</strong></code>: performs fitting to the experimental intensities, output to <code>plots/raw_fit</code><code><strong>plot_solution.py</strong></code>: plots selected solutions, output in <code>plots/solutions</code><code><strong>plot_solution_landscape.py</strong></code>: plots selected solutions in the landscape mode, output in <code>plots/solutions</code><code><strong>copy_to_paper.sh</strong></code><b>:</b> copies the selected pictures to another directory.<code>dft</code>Results of DFT calculations. Can be used by FPLO version &gt;21.<code>efg</code>Results of EFG calculations stored as JSON files.<code>exp</code><code><strong>20230223_CL.txt</strong></code>: Experimental intensities for the left-circular polarization (used for fitting).<code><strong>20230223_CR.txt</strong></code>: Experimental intensities for the right-circular polarization (used for fitting).<code><strong>20230223_sigma.txt</strong></code>: Experimental intensities for the linear sigma polarization (used for fitting).<code><strong>fig1.xlsx</strong></code>: Raw data for Fig. 1 in the main text.<code><strong>fig2.xls</strong></code><code><strong>x</strong></code>: Raw data for Fig. 2 in the main text.<code><strong>fig3.xlsx</strong></code>: Raw data for Fig. 3 in the main text.<code>log</code>Logs of <i>faniso</i> calculations and <code>fit_peng2022.sg5.lc_rc_lh.py</code>.<code>npz</code>Data sets of intensities calculated by <i>faniso</i>.<code>plots</code>Graphical outputs.<code><strong>plots/raw_faniso</strong></code>: output of <i>faniso </i>calculations<code><strong>plots/psi_3_panels</strong></code>: output of <code>plot_all_psi_3_panels.py</code><code><strong>plots/raw_fit</strong></code>: output of <code>fit_peng2022.sg5.lc_rc_lh.py</code><code><strong>plots/solutions</strong></code>: output of <code>plot_solution.py</code>RecalculationExcept for the DFT results, all data in this publication can be recalculated by executing:&gt;&gt;&gt; <code>make</code><b>Warning</b>: Calculations of angular dependencies require a <i>faniso</i> executable. The path to this executable should be provided in <code>Makefile</code>.All calculations, include auxiliary calculations that are not used in the manuscript, can be compiled with:&gt;&gt;&gt; <code>make all</code>