Static

Prepare VASP static SCF input tasks from a user-provided structure and essential DFT settings. Use when the user needs single-point electronic structure/total-energy calculations with INCAR generation, KSPACING-based k-point policy (or explicit KPOINTS on request), and POTCAR mapping instructions.

jinzhezenggroup Updated

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VASP Static SCF (Subskill)

Scope

This skill prepares static SCF tasks only.

It should generate:

  • POSCAR
  • INCAR
  • optional KPOINTS (manual mesh only when requested)
  • POTCAR mapping/assembly instructions

It should not submit or execute jobs.

Must provide

  • structure input
  • ENCUT
  • k-point policy (KSPACING default or explicit mesh)
  • ISMEAR / SIGMA
  • POTCAR mapping for each element

Usually should be explicit

  • EDIFF
  • NELM
  • PREC
  • LREAL
  • ISPIN / MAGMOM when relevant
  • IVDW when relevant

K-point policy

  • default: KSPACING in INCAR
  • generate KPOINTS only when user asks for explicit mesh

Expected output

  1. task directory with generated input files
  2. settings summary and assumptions
  3. unresolved choices for user confirmation
  4. handoff note to dpdisp-submit if execution is requested

jinzhezenggroup/computational-chemistry-agent-skills/tree/main/quantum-chemistry/dft-vasp/static commit 3e05e281f6

Frequently asked questions

npx skillmds@latest add jinzhezenggroup/static-2