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@LKFEIYI LKFEIYI commented Dec 23, 2025

This PR is trying to fix an issue in cal_bandgap and cal_bandgap_updw where the bandgap of insulators (e.g., NaCl) was calculated as 0.0 eV. The threshold of 1e-5 is the value implemented in the old method in ABACUS-LTS.

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This PR fixes a logic issue in cal_bandgap and cal_bandgap_updw where the bandgap of insulators (e.g., NaCl) was calculated as 0.0 eV.
@mohanchen mohanchen added Refactor Refactor ABACUS codes Input&Output Suitable for coders without knowing too many DFT details labels Dec 23, 2025
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Thanks for your contribution. The PR LGTM.

@mohanchen mohanchen merged commit a1f2685 into deepmodeling:develop Dec 23, 2025
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Input&Output Suitable for coders without knowing too many DFT details Refactor Refactor ABACUS codes

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