ABACUS-develop got stuck at the 5th step when using default bfgs

[LKFEIYI]

Describe the bug

This only happened when using default bfgs/bfgs 1 or lbfgs to perform geometry/cell relaxation. An example was attached below.

test.tar.gz

Expected behavior

No response

To Reproduce

No response

Environment

No response

Additional Context

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[mohanchen]

Thanks for the report. This has been fixed by #6605

Please use the develop version after 6605 has been accepted.