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deepmodeling
Strange stress and force variations in Fe16H O-site calculations
Describe the bug
I want to make cell-relax calculation of Fe16H O-site. I tried 2 options: 1. cell-relax after relax (to get the results faster); 2. only cell-relax. But it can't converge. And the change trends of TOTAL PRESSURE and LARGEST GRAD are so strange.
ERROR:
-
cell-relax after relax:
-
only cell-relax:
Expected behavior
No response
To Reproduce
Here are calculation files:
- cell-relax after relax: There are 2 STRU in this files: STRU_relax for the first only relax calculation, and STRU_cell-relax is the result STRU_ION_D of the first step after converged. Fe16H O-site relax-cell_relax.zip
- only cell-relax: Fe16H O-site cell_relax.zip
Environment
ABACUS v.3.6.0
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.
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- [ ] Create a unit test or automated test to reproduce the bug (if applicable).
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- [ ] Test the fix.
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