菜单
Build or revise VASP INCAR files by composing a workflow base profile with optional INCAR modifier skills. Use when preparing INCAR for relax, static SCF, EOS, adsorption, phonon, NEB, AIMD, response, or GW/BSE workflows, especially when several physical models must be combined without tag conflicts.
默认使用会先检查来源的 Prompt；你也可以切换为直接命令，或下载本地副本。
决定是否安装前，请先阅读 SKILL.md，以及 SkillsMP 当前展示的配套文件。
用 Codex 或 Claude 帮你安装 复制这段 Prompt，粘贴到 Codex、Claude 或其他助手里，让它检查 Skill 页面并帮你完成安装。
直接命令不会经过审查 Prompt；运行前请先检查来源。
npx skills add https://github.com/Phoinikas03/VASP_Agent --skill incar-builder命令会保持在同一行。复制前请横向滚动并检查完整内容。
想先保存到本地？可下载 SkillsMP 当前能够提供的文件。
Apply VASP INCAR settings for DFT+U, exchange-correlation functional choices, vdW corrections, meta-GGA, and hybrid functional consistency. Use when a workflow needs LDAU tags, U values from literature, IVDW, METAGGA, LHFCALC/HSE, or needs to avoid incompatible functional settings.
Apply VASP INCAR settings for collinear magnetism, initial MAGMOM choices, antiferromagnetic configurations, noncollinear magnetism, spin-orbit coupling, and magnetic anisotropy. Use when materials contain magnetic elements, the user requests spin/SOC, or a workflow needs magnetic consistency across stages.
为 VASP INCAR 做性能调优与并行参数设置。当用户提到性能优化、并行策略、KPAR、NCORE、NPAR、CPU/GPU 资源映射、单卡/多卡、工作站或节点硬件，并希望根据设备调整 INCAR 时触发。只修改性能相关 INCAR 项，真正运行仍交给 run-vasp。
正在显示 SKILL.md
| name | incar-builder |
| description | Build or revise VASP INCAR files by composing a workflow base profile with optional INCAR modifier skills. Use when preparing INCAR for relax, static SCF, EOS, adsorption, phonon, NEB, AIMD, response, or GW/BSE workflows, especially when several physical models must be combined without tag conflicts. |
Use this skill to assemble a coherent INCAR from reusable parts. It does not run VASP and does not choose a scientific workflow by itself.
Start from the active workflow-* skill's base profile, then apply any requested incar-* modifiers in a documented order. Keep physics-changing choices separate from performance-only choices.
Recommended order:
workflow-relax, workflow-electronic-structure, workflow-eos-lattice-constant, workflow-adsorption-energy, or workflow-convergence.ENCUT, KSPACING or explicit KPOINTS policy, EDIFF, PREC, LREAL.incar-smearing-precision.incar-magnetism-soc, incar-dftu-xc, vdW/dipole settings if required by the workflow.incar-performance.incar-validator.When writing or changing an INCAR, include a short INCAR_explanation.md or workflow-specific notes file with:
ENCUT, KSPACING, POTCAR choice, ISPIN, LDAU*, and hybrid/GW settings.ENCUT, KSPACING, ISMEAR, SIGMA, AEXX, HFSCREEN, or LDAUU unless the user explicitly asks for a benchmark or quick test.KSPACING and an old KPOINTS file. Use one k-point policy and remove or regenerate conflicting files through the workflow.