Dft Cp2k

The user must provide enough starting context:

• structure input for static / relax / md
• prerequisite converged context for electronic

If prerequisites are missing, stop and ask for them.

Routing rules

1. If user requests single-point SCF/energy: route to dft-cp2k/static.
2. If user requests geometry optimization: route to dft-cp2k/relax.
3. If user requests molecular dynamics: route to dft-cp2k/md.
4. If user requests electronic analysis workflow: route to dft-cp2k/electronic.
5. If intent is ambiguous, ask one focused clarification question before routing.

Shared policy for all subskills

• do not invent missing basis/potential files
• expose assumptions and unresolved scientific choices explicitly
• return handoff-ready task layout
• if execution is requested, hand off to dpdisp-submit

GPUMD / NEP integration

CP2K is a common DFT backend for generating NEP training labels, especially for large systems where linear-scaling methods are advantageous.

• NEP labeling: use dft-cp2k/static for single-point energy+force+stress. Recommended: EPS_SCF 1e-7 or tighter.
• Conversion: convert CP2K output to NEP extxyz via GPUMD/tools/Format_Conversion/cp2k2xyz or dpdata-cli:

  uvx dpdata cp2k_output -i cp2k/output -O train.xyz -o extxyz
  

• Stress convention: CP2K reports stress in GPa by default. Verify virial sign and units after conversion.

Output from router

Provide:

1. selected subskill path
2. why it was selected
3. minimal missing inputs (if any)
4. explicit next step (invoke selected subskill)