q734738781/cp2k-vibrational-analysis

cp2k-vibrational-analysis

Overview

Use this skill when a CP2K frequency or vibrational-analysis stage is requested after a stationary structure has been accepted.

Quick Start

1. Confirm the input structure is the intended stationary point.
2. Prepare the stage with cp2k_prepare(recipe="freq").
3. Submit with remote_submission(task_name="cp2k_execute").
4. Parse vibrational outputs with a focused workspace script; do not use a broad generic CP2K analyzer.

Allowed tools

• cp2k_prepare
• remote_submission
• remote_submission_batch
• get_avail_remote_task
• execute

Workflow

1. Start from accepted geometry

• Do not launch vibrational analysis from an unconverged or unreviewed geometry.
• Keep the electronic settings comparable to the energy/optimization stage unless the task explicitly changes them.

2. Prepare and submit

• Use the generic cp2k_execute task.
• Keep the prepared stage separate from the geometry optimization stage so files and parser outputs are traceable.

3. Parse narrowly

• Write a focused parser for frequencies and thermochemistry fields needed by the current task.
• Report imaginary-frequency count and the exact output file parsed.

Method-critical defaults

• Vibrational analysis is a validation/post-processing stage, not a substitute for geometry acceptance.
• For surfaces or constrained systems, state the atom set and constraint assumptions used in the model.

Output Contract

Return:

• vibrational stage path
• submitted receipt/context
• parser script path if created
• frequency/thermochemistry artifact paths
• limitations or imaginary-mode warnings

References

• Local source note: references/cp2k_vibrational_reference.md
• CP2K VIBRATIONAL_ANALYSIS: https://manual.cp2k.org/cp2k-2024_1-branch/CP2K_INPUT/VIBRATIONAL_ANALYSIS.html
• CP2K manual index: https://manual.cp2k.org/