VASP DFT calculation skill for electronic structure, geometry optimization, and property prediction of nanomaterials
Executes VASP density functional theory calculations for nanomaterials analysis, geometry optimization, and property prediction.
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The VASP DFT Executor skill provides density functional theory calculation capabilities using VASP for nanomaterial property prediction, enabling electronic structure analysis, geometry optimization, and materials property computation.
Input Preparation
Calculation Execution
Result Analysis
{
"structure_file": "string (POSCAR/CIF)",
"calculation_type": "relax|static|band|dos|optical",
"functional": "PBE|HSE06|SCAN",
"kpoint_density": "number",
"encut": "number (eV)"
}
{
"total_energy": "number (eV)",
"bandgap": "number (eV)",
"formation_energy": "number (eV/atom)",
"optimized_structure": "string (CONTCAR)",
"electronic_properties": {
"dos_file": "string",
"band_file": "string"
},
"convergence": {
"energy_converged": "boolean",
"force_converged": "boolean"
}
}
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