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start_phonons

Compute gamma-point phonon frequencies and detect imaginary modes to assess structural stability using finite-displacement method.

Instructions

Start a phonon (finite-displacement) calculation in the background.

Runs 1 + 6*natoms force evaluations; poll get_status for progress (done/total, fraction). When done, get_results returns gamma-point frequencies (THz), the count of imaginary modes, and a 'stable' flag. supercell defaults to [2,2,2].

Input Schema

TableJSON Schema
NameRequiredDescriptionDefault
structure_idYes
calculator_idYes
supercellNo
deltaNo
step_delayNo
Behavior4/5

Does the description disclose side effects, auth requirements, rate limits, or destructive behavior?

The description discloses key behavioral traits: background execution, number of force evaluations (1 + 6*natoms), polling via get_status, and output from get_results. It also mentions the default supercell size. However, it does not cover potential side effects or authorization needs, but the nature of the tool suggests minimal risks.

Agents need to know what a tool does to the world before calling it. Descriptions should go beyond structured annotations to explain consequences.

Conciseness5/5

Is the description appropriately sized, front-loaded, and free of redundancy?

The description is two sentences, front-loading the purpose and then providing behavior details. No unnecessary words; every sentence adds value. It is optimally concise.

Shorter descriptions cost fewer tokens and are easier for agents to parse. Every sentence should earn its place.

Completeness3/5

Given the tool's complexity, does the description cover enough for an agent to succeed on first attempt?

Given the lack of output schema and annotation, the description covers the workflow and result types adequately. However, it omits explanations for required parameters (structure_id, calculator_id), which are essential for correct invocation. The description is partially complete.

Complex tools with many parameters or behaviors need more documentation. Simple tools need less. This dimension scales expectations accordingly.

Parameters2/5

Does the description clarify parameter syntax, constraints, interactions, or defaults beyond what the schema provides?

With 0% schema description coverage, the description only adds meaning for the supercell parameter (default [2,2,2]). It does not explain structure_id, calculator_id, delta, or step_delay, leaving agents without guidance on critical required parameters.

Input schemas describe structure but not intent. Descriptions should explain non-obvious parameter relationships and valid value ranges.

Purpose5/5

Does the description clearly state what the tool does and how it differs from similar tools?

The description clearly states the tool starts a phonon calculation using the finite-displacement method, distinguishing it from other start_* tools. It specifies that it runs in the background and provides details on the calculation type and output.

Agents choose between tools based on descriptions. A clear purpose with a specific verb and resource helps agents select the right tool.

Usage Guidelines2/5

Does the description explain when to use this tool, when not to, or what alternatives exist?

No explicit guidance on when to use this tool versus alternatives like start_md or start_relaxation. The description implies usage for phonon calculations but does not provide context for when it is appropriate or contraindicated.

Agents often have multiple tools that could apply. Explicit usage guidance like "use X instead of Y when Z" prevents misuse.

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