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Convergence criteria for dimer optimization. The values are in atomic units.
| Criterion | Energy-selected configurations | Diversity-selected configurations |
|---|---|---|
| ΔE | 1e-6 | 1e-4 |
| RMS gradient | 3e-4 | 1.7e-3 |
| Maximum gradient | 4.5e-4 | 2.5e-3 |
| RMS atomic displacement | 1 | 1 |
| Maximum atomic displacement | 1 | 1 |
