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deepmodeling / dpgen

The deep potential generator to generate a deep-learning based model of interatomic potential energy and force field
https://docs.deepmodeling.com/projects/dpgen/
GNU Lesser General Public License v3.0
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how does init_surf link the lattice parameters obtained from `init_bulk` #1611

Open wangsl613 opened 1 month ago

wangsl613 commented 1 month ago

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 commented 1 month ago

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?