| { |
| "convergence_variable": { |
| "description": "Plane wave energy cutoff", |
| "parameter": "ENCUT", |
| "unit": "eV", |
| "values": [ |
| 280, |
| 300, |
| 320, |
| 340, |
| 360 |
| ] |
| }, |
| "description": "For a fixed structure (Al face-centered cubic), run 5 single-point energy calculations with varying ENCUT (280, 300, 320, 340, 360 eV). All other parameters must be strictly constant: k-point mesh, ISMEAR, SIGMA, POTCAR path, etc. This verifies systematic parameter scanning ability.", |
| "expected_output": { |
| "analysis": "plot energy vs ENCUT to show convergence curve", |
| "format": "5 OUTCAR files or energy log", |
| "naming": "Al_ENCUT_{energy_ev}_eV_energy.txt or similar" |
| }, |
| "locked_parameters": { |
| "ALGO": "Fast", |
| "IBRION": -1, |
| "ISMEAR": 1, |
| "NSW": 0, |
| "POTCAR": "PAW_PBE/Al/POTCAR", |
| "SIGMA": 0.1, |
| "k_point_mesh": "8 8 8" |
| }, |
| "structure": { |
| "crystal_system": "cubic", |
| "formula": "Al", |
| "lattice_constant_A": 4.05, |
| "space_group": "Fm-3m" |
| }, |
| "task": "batch_convergence_test_ENCUT_sweep", |
| "verification_checklist": [ |
| "Parameter ENCUT varies from 280→360 eV", |
| "All 5 calculations use identical k-point mesh 8x8x8", |
| "ISMEAR, SIGMA unchanged across runs", |
| "Output file sequence shows clear parameter progression", |
| "Can extract energies and produce convergence plot" |
| ] |
| } |
|
|
