Static

Prepare GPAW static SCF task inputs/scripts from a user-provided structure and essential DFT settings. Use when the user needs single-point total-energy/electronic calculations with explicit GPAW calculator settings and reproducible run script layout.

jinzhezenggroup Updated

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GPAW Static SCF (Subskill)

Scope

This skill prepares static SCF tasks only.

It should generate:

  • structure input in backend-friendly format
  • task Python script (ASE + GPAW setup)
  • output/restart naming policy

It should not submit or execute jobs.

Must provide

  • structure input
  • XC functional choice
  • basis mode (PW/LCAO/FD) with key numerical settings
  • k-point policy
  • SCF convergence policy

Usually should be explicit

  • occupation/smearing settings
  • spin mode (spinpol) and initial moments when relevant
  • output checkpoints (for restart/post-processing)

Expected output

  1. static-task script/input layout
  2. settings summary and assumptions
  3. unresolved choices for user confirmation
  4. handoff note to dpdisp-submit if execution is requested

jinzhezenggroup/computational-chemistry-agent-skills/tree/main/quantum-chemistry/dft-gpaw/static commit 0544d3ce72

Frequently asked questions

npx skillmds@latest add jinzhezenggroup/static