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PerformanceIssues related to fail running ABACUSIssues related to fail running ABACUS
Description
Describe the bug
When calculating the vacancy energy of Fe2 and the SIA of Fe256, there are errors.


Expected behavior
No response
To Reproduce
ABACUS v3.8.0
DPA-2 and DeePMD-kit(Q1)
Fe2_vacancy.zip
Fe256_SIA.zip

(I failed to upload this potential)
Environment
gcc 11.3.0
Additional Context
No response
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- Steps to reproduce.
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PerformanceIssues related to fail running ABACUSIssues related to fail running ABACUS