mat-dielectric-response

Dielectric Response

Goal

To calculate the frequency-dependent dielectric response of a crystalline material using atomate2's OpticsMaker and VASP. This includes:

• The independent-particle real and imaginary dielectric functions
• Optical spectra written by the VASP optics workflow
• Post-processing and visualization of the dielectric response

This skill is based on atomate2's optics workflow, which is a flow maker analogous to the band structure workflow.

Instructions

1. Obtain or Prepare the Input Structure

Start with a well-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

[!IMPORTANT] The optics workflow assumes a good relaxed bulk structure. Relax the structure first if needed; poor structures will give unreliable optical spectra.

2. Run the Optics Workflow

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

mcp_atomate2_run_atomate2_vasp_calculation(
    structures_path="structure.cif",        # Input structure file
    output_dir="./optics_results",          # Output directory
    calculation_type="optics",              # Atomate2 optics workflow
    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"
    }
)

The workflow automatically:

1. Runs a static calculation to obtain the charge density
2. Runs the optics calculation to compute the dielectric spectrum

If you need to tune optics settings such as NBANDS, NEDOS, or CSHIFT, pass them through config:

mcp_atomate2_run_atomate2_vasp_calculation(
    structures_path="structure.cif",
    output_dir="./optics_results",
    calculation_type="optics",
    preset_type="omat",
    config={
        "NBANDS": 64,
        "NEDOS": 2000,
        "CSHIFT": 0.1,
    },
    execution_mode="local"
)