forked from abacusmodeling/abacus-develop
-
Notifications
You must be signed in to change notification settings - Fork 146
Open
Labels
QuestionsRaise your quesiton! We will answer it.Raise your quesiton! We will answer it.
Description
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)
- 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).
- Assign the issue to a team member.
- 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).
- Close the issue and inform the reporter (if applicable).
Metadata
Metadata
Assignees
Labels
QuestionsRaise your quesiton! We will answer it.Raise your quesiton! We will answer it.