cp2k-electronic-properties

name	cp2k-electronic-properties
description	Use this skill for CP2K DOS/PDOS, band-style, and population-analysis follow-up planning where parsing is task-specific and should usually be scripted.
allowed-tools	cp2k_prepare remote_submission remote_submission_batch get_avail_remote_task execute

cp2k-electronic-properties

Overview

Use this skill for CP2K electronic-property stages after the structural footing is clear. The preparation can be managed, but the analysis is often task-specific.

Quick Start

1. Start from an accepted structure or prior CP2K stage.
2. Prepare a property stage with cp2k_prepare, usually recipe="dos" or recipe="sp" with explicit settings.properties.
3. Submit with task_name="cp2k_execute".
4. Parse property files with a focused workspace script or a trusted parser.

Allowed tools

• cp2k_prepare
• remote_submission
• remote_submission_batch
• get_avail_remote_task
• execute

Workflow

1. Prepare properties explicitly

• Use settings.properties to request the property family needed by the task.
• Do not assume DOS, PDOS, band, or population outputs exist unless they were requested in job.inp.

2. Keep analysis task-specific

• Prefer a short workspace parser for the requested property file rather than a broad bound CP2K analyzer.
• Report the exact files parsed and the assumptions used to align energy windows, spin channels, atom groups, or orbital projections.

Method-critical defaults

• Parameter priority: honor explicit user requirements first; otherwise choose CP2K property-stage overrides from the system class and electronic-property objective; if that judgment remains uncertain, run a narrow literature or official documentation check before finalizing the override.
• Do not add CP2K settings overrides just to restate the tool baseline; only override when the user, system class, task objective, or a checked source justifies it.
• DOS/PDOS settings depend on the scientific question; do not present a generic grid as converged evidence.
• For charge or population analysis, state which CP2K property output was requested and parsed.

Output Contract

Return:

• property-stage path
• submitted receipt/context if executed
• parser script path when created
• output JSON/CSV/plot paths
• limitations of the property extraction

References

• Local source note: references/cp2k_properties_reference.md
• CP2K FORCE_EVAL/PROPERTIES: https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/PROPERTIES.html
• CP2K BANDSTRUCTURE: https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/PROPERTIES/BANDSTRUCTURE.html
• CP2K DOS: https://manual.cp2k.org/cp2k-2024_1-branch/CP2K_INPUT/FORCE_EVAL/PROPERTIES/BANDSTRUCTURE/DOS.html