Computational details

• Periodic density functional theory using VASP-5.4.4
• Geometry optimization: PBE-D3 (BJ), PAW basis set (ENCUT = 550 eV)
• Convergence: 10^-8 eV in energy,10^-2 eV/A in force
• Electronic properties: m-BJ, PAW basis set (ENCUT = 550 eV), spin-orbit coupling
• Convergence: 10^-8 eV in energy,10^-2 eV/A in force
• Super cell: 6x6x6, 1 SQS [1], Γ-only, band unfolding [2], [3]
• Machine learning models (active learning)
  • Support Vector Regression (Radial Basis function Kernel): for bandgap magnitude
  • Support Vector Classification (Radial Basis function Kernel): for bandgap nature (direct or indirect)