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.
The optimization has been done regarding the band structure along the  \(L-\Gamma-X\) path.
Tries for the total energy are also included in the data set.
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.