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| Parameter | Value |
|---|---|
| Force tolerance | 0.01 eV Å−1 |
| Stress error tolerance | 0.001 eV Å−3 |
| k-Point sampling | 9 × 9 × 1 |
| Pseudopotential (SOC) | SG15-SO |
| Density mesh cut-off | 125 hartree |
| Iteration control tolerance | 10−5 eV |
| Pseudopotential (without SOC) | PseudoDojo |
| Damping factor | 0.1 |
