q734738781/bulk-relax-and-reference

bulk-relax-and-reference

Overview

Use this skill to turn a bulk structure into a traceable relaxed reference before any slab, defect, or band/DOS branch.

Quick Start

1. Start from one explicit bulk structure file.
2. Run enumerate_unique_sites if later defect or dopant work needs group IDs.
3. Prepare a canonical bulk relax with vasp_prepare.
4. Dispatch with vasp_execute_batch, then summarize with analyze_vasp_results.
5. Only after the relaxed bulk is accepted should you branch into generate_kpath or downstream surface/defect workflows.

Allowed tools

• enumerate_unique_sites
• vasp_prepare
• vasp_execute_batch
• analyze_vasp_results
• generate_kpath

Workflow

1. Lock the bulk baseline first

• Keep one clean bulk reference per composition and magnetic assumption.
• If later vacancy or substitution work is likely, emit the unique-site JSON before any supercell or defect step.

2. Relax under one explicit contract

• Use vasp_prepare(preset="relax", regime="bulk", ...).
• Only set relax_cell=true when the bulk reference itself is meant to be variable-cell.
• Carry the same spin, DFT+U, dispersion, and k-point policy into every comparison built from this reference.

3. Separate execution from acceptance

• Submit the prepared root with vasp_execute_batch.
• Accept the relaxed bulk only after analyze_vasp_results confirms convergence and reports the final structure path.

4. Branch cleanly after acceptance

• For band structures, generate a line-mode KPOINTS recommendation with generate_kpath.
• For surfaces, defects, or phonons, hand off the accepted bulk structure rather than the raw starting file.

Method-critical defaults

• Do not compare surface, defect, or electronic-structure branches that start from different unconverged bulk baselines.
• If the workflow is ranking-sensitive, surface the exact magnetic and DFT+U assumptions in the handoff.
• Keep the bulk k-point density explicit; do not silently copy slab defaults backward into bulk work.

Output Contract

Return:

• accepted relaxed bulk result path
• unique-site JSON path when generated
• convergence summary path
• any generated band-path artifact path

References

• Hand off to surface-and-termination-screening, defect-and-dopant-screening, or band-and-dos-analysis instead of mixing those branches into the same run root.