| name | incar-dftu-xc |
| description | 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. |
INCAR DFT+U and XC
Use this skill as an INCAR modifier for physics-changing functional choices. Do not use it for performance-only tuning.
INCAR Contract
Adds
- DFT+U:
LDAU, LDAUTYPE, LDAUL, LDAUU, LDAUJ, and usually LMAXMIX for d/f systems.
- vdW correction when justified:
IVDW or an explicitly requested vdW scheme.
- Hybrid functional settings when requested by the workflow:
LHFCALC, AEXX, HFSCREEN, ALGO, TIME, and related tags.
- Meta-GGA settings when requested:
METAGGA and any required compatible tags.
Overrides
- If literature or user-provided U values are used, record the source and keep the same values across all comparable stages.
- If a workflow moves from PBE SCF to HSE, preserve
ENCUT, k-point policy, POTCAR, and structure; make HSE-specific tags explicit rather than inheriting ambiguous old values.
Forbids
- Do not invent
LDAUU values for a production calculation without user approval or a cited local/literature source.
- Do not combine incompatible functional choices without a workflow-specific reason.
- Do not change functional settings between adsorption components, EOS scale points, convergence points, or PBE/HSE stages unless doing an explicit comparison.
Notes
When information is missing, prefer: local workflow references, then research-literature, then a concise question to the user.
