Calculation aborts after 100 iteration
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- Dominant language
- C++
- Stars
- 46
- Forks
- 23
- PR merge metrics
- No merged PRs in 30d
Description
The tddft run aborts after 100 iterations with the message:
"qball: SlaterDet.cc:269: void SlaterDet::resize(const UnitCell &, const UnitCell &, double, int): Assertion `maxlocal != 0' failed."
The files and restart folder are also not saved. How can I fix this please.
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First steps
- Read the whole issue, then the project's contributing guide.
- Comment on the issue to say you are picking it up — it saves two people doing the same work.
- Fork the repository and make your change on a branch.
- Open a pull request that references the issue number.
Research direction
Start by inspecting the assertion at SlaterDet.cc:269 and the tddft run that aborts after 100 iterations. Reproduce the failure if possible, then trace why maxlocal becomes zero and verify that the calculation completes without the assertion while saving the files and restart folder.
Written by the indexing model from the issue text.
Assessment
- Tech stack
- cpp
- Domain
- hpc
- Issue type
- Bug
- Difficulty
- 4/5
- Estimated time
- 3-5 days
- Activity status
- Stale
- Clarity
- Needs clarification
- Newbie friendliness
- 25/100