Static Agent Skill
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.
Install
one command, takes just this skill from the repositorynpx skills add https://github.com/jinzhezenggroup/computational-chemistry-agent-skills --skill staticThe instruction itself
6 sections, as written by the authorVASP Static SCF (Subskill)
Scope
This skill prepares static SCF tasks only.
It should generate:
POSCARINCAR- 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 (
KSPACINGdefault or explicit mesh) ISMEAR/SIGMA- POTCAR mapping for each element
Usually should be explicit
EDIFFNELMPRECLREALISPIN/MAGMOMwhen relevantIVDWwhen relevant
K-point policy
- default:
KSPACINGinINCAR - generate
KPOINTSonly when user asks for explicit mesh
Expected output
- task directory with generated input files
- settings summary and assumptions
- unresolved choices for user confirmation
- handoff note to
dpdisp-submitif execution is requested
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How to use it
Take jinzhezenggroup/computational-chemistry-agent-dft-vasp-static from the repository into ~/.claude/skills for personal
use, or into .claude/skills inside a project.
The agent identifies a skill by the name field in its header. Two skills with the
same name cannot sit side by side — one of them will be ignored.