Crystal system: orthorhombic
Code: FHI-aims
Level of theory: DFT
Exchange-correlation functional: PBE
K-point grid: 8*8*8
Level of relativity: atomic ZORA with SOC
Crystal system: orthorhombic
Code: Wien2K
Level of theory: DFT
Exchange-correlation functional: PBE
K-point grid: 1000
Level of relativity: Koelling-Harmon approximation + SOC