Large Memory Consumption of Calculation of Fe

[ieiue]

Describe the bug

When making a cell-relax calculation of Fe_2/Fe_2H/Fe_16H, it consumes a lot memory. And different orbitals brought out great differences.

Expected behavior

No response

To Reproduce

Fe2H.zip Fe2.zip Fe16H_lcao.zip

Environment

ubuntu 20.04 ABACUS v.3.5.4

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).
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• [ ] 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).
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[WHUweiqingzhou]

@dyzheng could you have a look?