Computational-chemistry-agent-skills relax

Prepare VASP geometry-relaxation input tasks from a user-provided structure and essential DFT settings. Use when the user needs ionic or cell-coupled relaxation and requires explicit ISIF-driven relaxation intent mapping, INCAR generation, 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 "$T/quantum-chemistry/dft-vasp/relax" ~/.claude/skills/jinzhezenggroup-computational-chemistry-agent-skills-relax-7b93e7 && rm -rf "$T"

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

source content

VASP Relaxation (Subskill)

Scope

This skill prepares relaxation tasks only.

It should generate:

```
POSCAR
```
```
INCAR
```
optional
```
KPOINTS
```
POTCAR mapping/assembly instructions

It should not submit or execute jobs.

Relaxation intent is mandatory

Before assigning

ISIF

, classify user intent:

ion-only relaxation
cell+ion relaxation
low-dimensional/slab-style relaxation policy

If intent is ambiguous, ask for clarification.

Must provide

structure input
```
ENCUT
```
```
ISMEAR
```
/
```
SIGMA
```
relaxation controls:
```
IBRION
```
,
```
NSW
```
,
```
EDIFFG
```
,
```
ISIF
```
k-point policy (
```
KSPACING
```
default or explicit mesh)
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 explicit manual mesh is requested

Expected output

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