how does init_surf link the lattice parameters obtained from init_bulk

[wangsl613]

Summary

how does init_surf link the lattice parameters obtained from init_bulk

DP-GEN Version

0.10.6

Platform, Python Version, etc

No response

Details

Dear DPGEN Developer,

I have used init_bulk to generate PtNi-bulk with different compositions and obtained the lattice parameters for different compositions through structural optimization. Now, I want to use init_surf to get the surface structures of different compositions and different crystal planes. How can I link the lattice parameters obtained from init_bulk for different compositions? Since init_surf only allows the input of one set of lattice parameters. Or, do I need to calculate the lattice parameters again for different crystal planes using init_surf? I am eagerly awaiting your reply.

Best regards.

[wangsl613]

Or, how can I automatically link the parameters "from_poscar" and "from_poscar_path" with the CONTCAR obtained from init_bulk? Or is it only possible to do this manually or by writing a script to accomplish the operation?

[njzjz-bot]

init_surf does not automatically discover and map the optimized lattice parameters from multiple init_bulk composition directories. from_poscar/from_poscar_path describe one starting structure for an invocation, so separate optimized structures must be passed in separate runs or generated by a small driver script.

This is expected behavior and the usage question is answered, so I suggest closing the issue. A future request for a batch interface should be filed separately with a concrete input/output design.

Coding agent: Codex
Codex version: codex-cli 0.149.0
Model: gpt-5.6-sol
Reasoning effort: xhigh