abacus-develop
abacus-develop copied to clipboard
The stress of LCAO SOC seems wrong
Describe the bug
I have do the stress finite difference test on FeRh and NiMnTi, and the deviation between analytical stress and finite difference stress is larger than 1 kbar.
example | noncollinear + SOC | noncollinear |
---|---|---|
FeRh | ||
NiMnTi |
Expected behavior
No response
To Reproduce
No response
Environment
No response
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).