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dft-convergence

Systematic convergence testing for density functional theory calculations: sweep plane-wave cutoff, k-point grid, smearing width, and supercell size to ensure…

Skill by Hab1nA

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Install

Works with Claude Code, Claude apps, Codex, Cursor, Gemini CLI, GitHub Copilot, VS Code, OpenCode, Goose, Windsurf. Read the repository before you give any tool access to your data.

npx agentmarket install skill/hab1na-dft-convergence

Asks which of your tools to add it to (Claude Code, Codex, Cursor, VS Code, Windsurf, Gemini CLI, Claude Desktop) and shows the change first. See https://agentmart.dev/cli.

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About

Systematic convergence testing for density functional theory calculations: sweep plane-wave cutoff, k-point grid, smearing width, and supercell size to ensure computed properties are numerically converged before production runs. Trigger on: 'convergence test', 'converge my DFT parameters', 'k-point convergence', 'cutoff energy sweep', 'check ENCUT', 'ecutwfc convergence', 'smearing test', 'basis set convergence', 'are my parameters converged', 'numerical accuracy check', 'VASP convergence', 'Quantum ESPRESSO convergence'. Also activates when a user is setting up a new DFT calculation and needs to determine safe numerical parameters, or when results look suspicious and parameter convergence should be verified.

Use cases: testing

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Permissions

What this skill can do and what it asks for, from its SKILL.md. Checked Oct 25, 2026.

Tools
No tools found
Secrets
None asked for
Install scripts
None found

Network hosts it talks to 1

  • codeload.github.com · found in install command

Files it touches

  • ~/.claude/skills/dft-convergence

What's inside

Skill name
dft-convergence
Description
Systematic convergence testing for density functional theory calculations: sweep plane-wave cutoff, k-point grid, smearing width, and supercell size to ensure computed properties are numerically converged before production runs. Trigger on: 'convergence test', 'converge my DFT parameters', 'k-point convergence', 'cutoff energy sweep', 'check ENCUT', 'ecutwfc convergence', 'smearing test', 'basis set convergence', 'are my parameters converged', 'numerical accuracy check', 'VASP convergence', 'Quantum ESPRESSO convergence'. Also activates when a user is setting up a new DFT calculation and needs to determine safe numerical parameters, or when results look suspicious and parameter convergence should be verified.
License
unknown
Instructions
119 lines in SKILL.md · view on GitHub

Files (1)

  • SKILL.md

The license isn't open source, so the instructions aren't shown here. Read SKILL.md on GitHub

More from Hab1nA/ASCodex

Signals

Stars
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Forks
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Last commit (this folder)
Aug 29, 2026 (2 months ago)

From GitHub (fetched Oct 24, 2026).

Details

License
License unknown
Repository
github.com/Hab1nA/ASCodex
Website
play.bohrium.com/
First seen
Oct 24, 2026
Last checked
Oct 24, 2026
Source
GitHubgithub-graphql

More from Hab1nA

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Cite this page

dft-convergence skill. Agent Mart. https://agentmart.dev/skills/hab1na-dft-convergence (last updated 2026-10-24)