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…
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…
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…
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。
Choose and validate VASP smearing, precision, and static/relax accuracy tags such as ISMEAR, SIGMA, EDIFF, PREC, LREAL, LASPH, ADDGRID, and related output precision settings. Use when preparing INCAR for metals, semiconductors, insulators, surfaces, DOS/band…
Validate VASP inputs before running: check INCAR consistency, stage-to-stage comparability, KSPACING versus KPOINTS conflicts, POSCAR/POTCAR element order, and common tag mistakes. Use before run-vasp or when a workflow edits INCAR files.
Apply the repository policy for VASP POTCAR selection and generation without storing copyrighted POTCAR data in git. Use when preparing VASP inputs, selecting recommended pseudopotential variants, checking element order, or ensuring POTCAR_dir and generated…
为计算材料学任务结构化检索与整理文献：实验晶格常数、带隙、DFT/HSE/VASP 参数、DFT+U、EOS 方法等。在 workflow-relax、workflow-electronic-structure、workflow-eos-lattice-constant、workflow-convergence 等技能要求「先查文献」或本地 references 未覆盖时触发；统一使用本 skill 规定的检索顺序与 arXiv 查询规范，输出带引用的摘要并可写入用户指定的工作区 Markdown。