Electronic

Prepare DFTB+ electronic-analysis task inputs based on prior ground-state context. Use when the user requests band/DOS-style analyses and needs prerequisite-aware setup.

jinzhezenggroup Updated

File contents

DFTB+ Electronic Analysis (Subskill)

Scope

This skill prepares post-ground-state electronic-analysis tasks.

It should:

  • verify prerequisite context
  • prepare analysis-specific input controls
  • report assumptions and unresolved choices

It should not submit or execute jobs.

Prerequisites

Require explicit prior converged context compatible with requested analysis.

If prerequisites are missing, stop and ask for them.

Must provide

  • source context path
  • analysis intent (band, dos, or both)
  • path/mesh policy as applicable
  • resolution/broadening policy

Usually should be explicit

  • k-path convention source
  • projection settings if needed
  • output format expectations

Expected output

  1. analysis-stage input/script updates
  2. prerequisite check summary
  3. settings summary and assumptions
  4. handoff note to dpdisp-submit if execution is requested

jinzhezenggroup/computational-chemistry-agent-skills/tree/main/quantum-chemistry/dftbplus/electronic commit 3a448cf00f

Frequently asked questions

npx skillmds@latest add jinzhezenggroup/electronic