The error in the bond length of the relaxed hydrogen molecule is quite large.

[18792462829]

Describe the bug

In ABACUS v3.10.0, I performed bond length optimization of the H₂ molecule using the LCAO basis set. I found that the optimized bond length is about 0.92 Å, whereas in the tutorial “ABACUS User Guide｜Structure Optimization（https://www.bo

running_relax.log

hrium.com/notebooks/9119461238）” (using ABACUS v3.3.2), the result is around 0.70 Å.

Expected behavior

No response

To Reproduce

No response

Environment

No response

Additional Context

No response

Task list for Issue attackers (only for developers)

• [ ] Verify the issue is not a duplicate.
• [ ] Describe the bug.
• [ ] Steps to reproduce.
• [ ] Expected behavior.
• [ ] Error message.
• [ ] Environment details.
• [ ] Additional context.
• [ ] Assign a priority level (low, medium, high, urgent).
• [ ] Assign the issue to a team member.
• [ ] Label the issue with relevant tags.
• [ ] Identify possible related issues.
• [ ] Create a unit test or automated test to reproduce the bug (if applicable).
• [ ] Fix the bug.
• [ ] Test the fix.
• [ ] Update documentation (if necessary).
• [ ] Close the issue and inform the reporter (if applicable).

[QuantumMisaka]

@18792462829 Can you provide your INPUT, STRU and KPT files for repeat? ABACUS 3.10.0 would not give wrong results if your INPUT is all right.

[18792462829]

@18792462829 Can you provide your INPUT, STRU and KPT files for repeat? ABACUS 3.10.0 would not give wrong results if your INPUT is all right.

INPUT.txt

KPT.txt

STRU.txt