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Doing nscf overwrite ABACUS-CHARGE-DENSITY.restart file

Open Lonya0 opened this issue 6 months ago • 1 comments

Describe the bug

ABACUS v3.9.0. When performing nscf, it actually do one iteration scf, and overwriting the ABACUS-CHARGE-DENSITY.restart file, make it unable to do nscf twice without backup it. Eg. I have ABACUS-CHARGE-DENSITY.restart file which is 71.5MB before nscf but 73.2MB after nscf, since nscf cauculation should not overwrite the restart file.

Expected behavior

No response

To Reproduce

No response

Environment

ABACUS v3.9.0 from release 2024.12.27. cpu: AMD EPYC 7452 32-Core Processor

Additional Context

No response

Task list for Issue attackers (only for developers)

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Lonya0 avatar Jul 21 '25 14:07 Lonya0

Thanks for the suggestions! We will check the issue.

mohanchen avatar Jul 21 '25 14:07 mohanchen