mat-electronic-structure

Electronic Structure

Goal

To calculate the electronic band structure of a crystalline material, revealing the energy-momentum relationship for electrons and determining whether the material is metallic, semiconducting, or insulating. This includes computing the band gap ($E_g$), identifying direct vs. indirect transitions, and visualizing the dispersion along high-symmetry k-paths.

Instructions

1. Obtain or Prepare the Input Structure

Start with a relaxed crystalline structure in CIF or POSCAR format. You can:

• Search Materials Project using the mcp_base_search_materials_project_by_formula tool
• Use a structure from previous calculations
• Create a structure manually using pymatgen or ASE

2. Run Band Structure Calculation

Use the atomate2 MCP tool with calculation_type="band_structure":

mcp_atomate2_run_atomate2_vasp_calculation(
    structures_path="structure.cif",           # Input structure file
    output_dir="./band_structure_results",     # Output directory
    calculation_type="band_structure",         # Band structure calculation
    bandstructure_mode="line",                 # Options: "line", "uniform", "both"
    preset_type="omat",                        # VASP preset (omat, mp, matpes-pbe, matpes-r2scan)
    execution_mode="remote",                   # "local" or "remote"
    remote_settings={                          # Required for remote execution
        "project": "remote_perlmutter",
        "worker": "perlmutter_worker"
    }
)

Band structure modes:

• "line": Calculate along high-symmetry k-paths (for band structure plots)
• "uniform": Calculate on a uniform k-mesh (for density of states)
• "both": Perform both line and uniform calculations

The workflow automatically:

1. Runs a static SCF calculation to obtain the charge density
2. Runs a non-SCF calculation to compute band structure eigenvalues

Alternative: Retrieve Pre-Computed Data from Materials Project