| { |
| "data_format": { |
| "columns": "k_index, k_distance, k_label, band_1, band_2, ..., band_N", |
| "conduction_bands": "band_5 through band_7", |
| "description": "Each band data CSV contains pre-computed eigenvalues along M-Gamma-K path with VBM referenced to 0 eV.", |
| "units": "energies in eV, k_distance in 1/Angstrom", |
| "valence_bands": "band_1 through band_4" |
| }, |
| "description": "For 3 different materials (Si, Ge, GaAs), perform band structure post-processing with consistent analysis parameters. Extract band gap, band edge positions, and generate plots. The key test is: all materials undergo identical analysis (same k-path, same energy window, same plot range) even though their absolute band gaps differ.", |
| "materials": [ |
| { |
| "band_data_file": "Si_bandstructure.csv", |
| "crystal_system": "cubic", |
| "expected_bandgap_eV": 1.12, |
| "formula": "Si", |
| "id": "mat_si" |
| }, |
| { |
| "band_data_file": "Ge_bandstructure.csv", |
| "crystal_system": "cubic", |
| "expected_bandgap_eV": 0.67, |
| "formula": "Ge", |
| "id": "mat_ge" |
| }, |
| { |
| "band_data_file": "GaAs_bandstructure.csv", |
| "crystal_system": "cubic", |
| "expected_bandgap_eV": 1.42, |
| "formula": "GaAs", |
| "id": "mat_gaas" |
| } |
| ], |
| "task": "batch_post_processing_band_structure_analysis", |
| "unified_analysis_parameters": { |
| "energy_window_eV": [ |
| -5, |
| 5 |
| ], |
| "fermi_level_reference": "VBM", |
| "k_path": "M-Gamma-K", |
| "n_kpoints_per_segment": 50, |
| "output_format": "PNG plot + CSV table", |
| "plot_style": "solid lines, VBM at 0 eV" |
| }, |
| "verification": { |
| "accuracy_checks": [ |
| "Band gap values within 0.1 eV of literature", |
| "VBM/CBM band edge positions identifiable", |
| "Plot visual quality consistent" |
| ], |
| "consistency_checks": [ |
| "All 3 materials processed with identical k-path M-Gamma-K", |
| "All use same energy window [-5, 5] eV", |
| "All use VBM as Fermi level reference", |
| "All generate both plot and data table", |
| "Output naming convention respected" |
| ] |
| } |
| } |
|
|
