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Large memory costs for LCAO calculations (Fe with 32 atoms) #3657

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@hongriTianqi

Description

@hongriTianqi

Describe the bug

Job kill by signal 9 in two Fe systems
Bohrium links:
Fe32: https://bohrium.dp.tech/jobs/detail/11340467
Fe33: https://bohrium.dp.tech/jobs/detail/11340457

Expected behavior

no error

To Reproduce

test_tzdp.tar.gz

One Fe32 system, one Fe33 system.

Environment

No response

Additional Context

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