Static

Skill jinzhezenggroup/computational-chemistry-agent-skills/quantum-chemistry/dft-vasp/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.From its SKILL.md

Install

npx -y skills add jinzhezenggroup/computational-chemistry-agent-skills --skill static

Assembled from the repository path, not quoted from the project. Check it against their README if it does not work.

What its file declares

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The file declares its own license as LGPL-3.0-or-later. That is the author’s claim about this one file, and it is not the same thing as the license GitHub reports for the repository, which is listed with the other numbers below.

SKILL.md

1.4 KB, 237 tokens by cl100k_base, as published. Nobody here has run it

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

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

What ships with it

Read from the repository

Just SKILL.md. No reference files, no scripts.