Datasets:
File size: 1,373 Bytes
3dee505 | 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 | {
"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"
]
}
|