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how does init_surf link the lattice parameters obtained from init_bulk #1611

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wangsl613 opened this issue Aug 3, 2024 · 1 comment
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@wangsl613
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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
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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?

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