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

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[WHUweiqingzhou]

@dyzheng could you have a look?