Dos

Prepare GPAW DOS workflow scripts from existing ground-state context and user-specified DOS settings. Use when the user requests total/projected DOS setup with explicit prerequisite checks against prior converged calculations.

gabrielmoreira Updated 17 repo stars

File contents

GPAW DOS Preparation (Subskill)

Scope

This skill prepares DOS-stage tasks only.

It should:

  • verify prerequisite ground-state context
  • prepare DOS script/settings
  • report assumptions and unresolved choices

It should not submit or execute jobs.

Prerequisites

Require explicit prior converged ground-state context (restart/checkpoint and compatible settings).

If prerequisites are missing, stop and ask for them.

Must provide

  • source ground-state context path
  • DOS intent (total or projected)
  • energy-window / broadening policy
  • k-point/density policy for DOS stage

Usually should be explicit

  • projection channel choices
  • smearing/broadening parameters
  • output grid resolution

Expected output

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

gabrielmoreira/agent-skills-mirror/tree/main/mirrors/repos/jinzhezenggroup@computational-chemistry-agent-skills/quantum-chemistry/dft-gpaw/dos commit d87114dded

Frequently asked questions

npx skillmds@latest add gabrielmoreira/dos