Datasets:
File size: 2,095 Bytes
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"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"
]
}
}
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