transition-state-neb

Overview

Use this skill to generate NEB image directories, prepare NEB-specific INCAR settings, and hand off a valid pathway batch for execution.

Quick Start

1. Validate the initial and final structures before generating images.
2. Use make_neb_geometry to create the image directory tree.
3. Use make_neb_incar from a template INCAR instead of editing a relax INCAR by hand.
4. Run the resulting NEB folders through the standard VASP batch execution path.

Suggested tools

• make_neb_geometry
• make_neb_incar
• vasp_execute_batch

Workflow

1. Build the image set from a valid endpoint pair

• make_neb_geometry validates the endpoint pair before interpolation.
• It writes the standard image directory tree (00, 01, ...) under output_dir.
• If output_dir already exists, overwrite=true is required to replace it.

2. Generate NEB INCAR from a template

• make_neb_incar enforces the core NEB settings; iopt must be one of 7, 2, or 1.
• It writes the resulting INCAR plus neb_incar_patch.json, which is the authoritative diff from the template.
• Use additional_overrides only for targeted changes, not to fight the NEB core settings.

3. Hand off to execution as a VASP batch

• Treat the NEB image tree as a prepared VASP input set.
• Report image count, INCAR patch path, and execution status together; launch status alone is not enough.

Method-critical defaults

• Keep endpoint preparation, image generation, and execution settings scientifically consistent across the whole pathway calculation.
• Do not treat launch success as pathway validity; evidence must include image count, INCAR patch, and outcome diagnostics.

Output Contract

Return:

• NEB image root
• image count
• INCAR path and patch JSON path
• execution evidence path(s) if the run was dispatched

References

• Pair this skill with vasp-batch-execution for dispatch and rerun handling instead of inventing a separate NEB execution path.