q734738781/cp2k-dft-preparation

cp2k-dft-preparation

Overview

Use this skill when the task is a conventional CP2K DFT calculation stage owned by materials_worker. AIMD belongs to dynamics_worker.

Quick Start

1. Verify the source structure path.
2. Use cp2k_prepare with recipe="sp", geo_opt, cell_opt, freq, or dos.
3. Verify the prepared stage contains job.inp and manifest.json.
4. Submit with remote_submission(task_name="cp2k_execute") or remote_submission_batch for first-level batch children.
5. Parse accepted results with task-specific scripts or mature libraries; do not assume a universal CP2K analyzer.

Allowed tools

• cp2k_prepare
• remote_submission
• remote_submission_batch
• get_avail_remote_task

Workflow

1. Keep CP2K conventional DFT in materials_worker

• Use this skill for single point, geometry optimization, cell optimization, frequency, DOS/PDOS, and population-analysis setup.
• Do not use it for AIMD thermostat, barostat, trajectory, or restart workflows.

2. Prepare one clean stage per calculation

• cp2k_prepare writes job.inp, input.xyz, and manifest.json.
• recipe="sp" prepares an ENERGY_FORCE style calculation.
• recipe="geo_opt" prepares a fixed-cell geometry optimization.
• recipe="cell_opt" prepares a cell optimization and requests stress handling.
• recipe="freq" prepares a vibrational-analysis stage.
• recipe="dos" prepares a DOS-oriented energy stage with property output enabled.

3. Keep settings controlled

• Use the settings object only for supported knobs such as xc, basis_set, potential, charge, multiplicity, cutoff, rel_cutoff, eps_scf, max_scf, kpoints, periodic, cell_abc, dispersion, convergence tolerances, and properties.
• Project policy: do not insert arbitrary CP2K blocks through the LLM. If an unsupported section is required, write a reviewed local recipe or ask for confirmation.

4. Submit through the generic execute task

• Use only task_name="cp2k_execute" for CP2K execution.
• Do not invent per-recipe task names such as cp2k_geo_opt_execute.
• For a batch root, every first-level child must already be a complete CP2K stage.

Method-critical defaults

• Report the chosen XC functional, basis, potential, cutoff, charge, multiplicity, periodicity, and k-points when they affect comparisons.
• Treat frequency, DOS/PDOS, and charge analysis as follow-up stages from an accepted structure, not as automatic analysis of every CP2K run.
• For surfaces or low-dimensional systems, make periodic explicit rather than silently relying on automatic inference.

Output Contract

Return:

• prepared CP2K stage path
• selected recipe
• manifest.json path
• cp2k_execute receipt/context when submitted
• any unsupported setting or parser limitation

References

• Local source note: references/cp2k_dft_reference.md
• CP2K manual index: https://manual.cp2k.org/
• CP2K geometry and cell optimization: https://manual.cp2k.org/trunk/methods/optimization/geometry_and_cell_opt.html
• CP2K FORCE_EVAL/PROPERTIES: https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/PROPERTIES.html
• CP2K VIBRATIONAL_ANALYSIS: https://manual.cp2k.org/cp2k-2024_1-branch/CP2K_INPUT/VIBRATIONAL_ANALYSIS.html
• pymatgen CP2K module: https://pymatgen.org/pymatgen.io.cp2k.html