| 20 | |
| 21 | |
| 22 | def _request(second_atom_frac: list[float]) -> dict: |
| 23 | return { |
| 24 | "case_id": "cpp_core_force_step5c", |
| 25 | "mode": "static", |
| 26 | "input": { |
| 27 | "structure": { |
| 28 | "lattice": SC_LATTICE, |
| 29 | "coordinate_mode": "Direct", |
| 30 | "atoms": [ |
| 31 | {"element": "H", "position": [0.0, 0.0, 0.0]}, |
| 32 | {"element": "H", "position": second_atom_frac}, |
| 33 | ], |
| 34 | }, |
| 35 | "settings": { |
| 36 | "xc": "NONE", |
| 37 | "encut_ev": 6.0 * 27.211386245988, |
| 38 | "kpoints": {"scheme": "Gamma", "grid": [1, 1, 1]}, |
| 39 | "ediff": 1e-6, |
| 40 | "ismear": 0, |
| 41 | "nelm": 30, |
| 42 | "mix_beta": 0.4, |
| 43 | }, |
| 44 | "files": { |
| 45 | "POSCAR": {"path": "input/POSCAR", "sha256": "0" * 64}, |
| 46 | "INCAR": {"path": "input/INCAR", "sha256": "1" * 64}, |
| 47 | "KPOINTS": {"path": "input/KPOINTS", "sha256": "2" * 64}, |
| 48 | }, |
| 49 | }, |
| 50 | "resources": {}, |
| 51 | "runtime_policy": {}, |
| 52 | } |
| 53 | |
| 54 | |
| 55 | def _run(second_atom_frac: list[float]) -> dict: |