v0.1.0 to v0.1.0

---

name: band

description: 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.

compatibility: Requires prerequisite SCF context and valid VASP pseudopotential resources/license in the target environment.

catalog-hidden: true

metadata:

author: qqgu

version: 0.1.0

repository: https://vasp.at/

---

# 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

1. band-stage task directory/input updates

1. generated line-mode `KPOINTS` summary

1. prerequisite check summary

1. settings summary and assumptions

1. handoff note to `dpdisp-submit` if execution is requested