Computational-chemistry-agent-skills 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.

install

source · Clone the upstream repo

git clone https://github.com/jinzhezenggroup/computational-chemistry-agent-skills

Claude Code · Install into ~/.claude/skills/

T=$(mktemp -d) && git clone --depth=1 https://github.com/jinzhezenggroup/computational-chemistry-agent-skills "$T" && mkdir -p ~/.claude/skills && cp -r "$T/quantum-chemistry/dft-vasp/static" ~/.claude/skills/jinzhezenggroup-computational-chemistry-agent-skills-static-81ac8d && rm -rf "$T"

manifest: quantum-chemistry/dft-vasp/static/SKILL.md

source content

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