Data used in: Parametrizing group 4 semiconductors for the xTB method

The GFN1-xTB method has been parametrized for periodic systems (Si, C, SiC) using particle swarm optimization.<br> The optimization has been done regarding the band structure along the \(L-\Gamma-X\) path.<br> Tries for the total energy are also included in the data set.<br> All calculations using xTB were done in DFTB+, calculations using DFT were done with FHI-aims. The archive contains: Multiple parameter optimizations for Si, C Band structure calculations on SiC, using parametrizations for Si and C Python scripts used for the optimizations This data was used for the bachelor thesis "Parametrizing group 4 semiconductors for the xTB method" by Jonas Müller.GFN1-xTB方法已通过粒子群优化算法（particle swarm optimization）针对硅（Si）、碳（C）、碳化硅（SiC）等周期性体系完成参数化。本次参数优化以沿L-Γ-X高对称路径的能带结构为核心优化目标。数据集同时包含总能量相关的测试计算数据。所有基于xTB的计算均通过DFTB+软件完成，而密度泛函理论（DFT）计算则使用FHI-aims软件完成。该归档文件包含以下内容：针对硅、碳的多组参数优化结果；采用硅、碳参数化方案的碳化硅能带结构计算数据；用于参数优化的Python脚本。本数据集已用于Jonas Müller的本科毕业论文《面向xTB方法的第IV族半导体参数化》。