Static

Prepare DFTB+ single-point (static) task inputs from a user-provided structure and essential SCC/settings choices. Use when the user needs total-energy/electronic single-point evaluation.

jinzhezenggroup Updated

File contents

DFTB+ Static (Subskill)

Scope

This skill prepares static tasks only.

It should generate:

  • geometry input
  • dftb_in.hsd for static SCC/non-SCC run
  • output/restart naming policy

It should not submit or execute jobs.

Must provide

  • structure input
  • SK parameter set choice
  • SCC policy (SCC/non-SCC) and convergence settings
  • k-point policy for periodic systems

Usually should be explicit

  • charge/spin setup when relevant
  • mixer/max-iteration/tolerance settings
  • dispersion/third-order corrections when relevant

Expected output

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

jinzhezenggroup/computational-chemistry-agent-skills/tree/main/quantum-chemistry/dftbplus/static commit e59e4f9381

Frequently asked questions

npx skillmds@latest add jinzhezenggroup/static-3