Computational-chemistry-agent-skills band

Prepare VASP band-structure workflow inputs from existing SCF context and user-specified band-path settings. Use when the user requests electronic band-structure calculations and needs explicit prerequisite checks, line-mode KPOINTS path setup, and stage-specific INCAR preparation.

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 "$T/quantum-chemistry/dft-vasp/band" ~/.claude/skills/jinzhezenggroup-computational-chemistry-agent-skills-band-4f735f && rm -rf "$T"

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

source content

VASP Band Preparation (Subskill)

Scope

This skill prepares band-structure-stage input tasks only.

It should:

verify prerequisite SCF context is available
generate line-mode/high-symmetry-path
```
KPOINTS
```
prepare stage-appropriate INCAR settings
report assumptions and unresolved choices

It should not submit or execute jobs.

Prerequisites

Require explicit prior SCF context and a clear crystal/path convention for band calculation.

If prerequisites are missing, stop and ask for them.

Must provide

source SCF context path
crystal/path convention (or explicit k-path)
band intent and output expectations
key electronic/smearing policy for the band stage

Usually should be explicit

line-mode path source and tolerance
```
ISMEAR
```
policy for band stage
```
LORBIT
```
and projection-related options when requested

Expected output

band-stage task directory/input updates
generated line-mode
```
KPOINTS
```
summary
prerequisite check summary
settings summary and assumptions
handoff note to
```
dpdisp-submit
```
if execution is requested