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Multi-core results of dav_subspace are incorrect

Open YuLiu98 opened this issue 5 months ago • 1 comments

Describe the bug

As the title said, multi-core results of dav_subspace are incorrect, which are different from those of cg and dav as well as the single-core results.

I found this bug in the integrated test 006_PW_UPF201_Eu, in which ks_solver can be set to dav_subspace, and the force and stress calculation should be open.

Expected behavior

No response

To Reproduce

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Environment

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Additional Context

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Task list for Issue attackers (only for developers)

  • [ ] Verify the issue is not a duplicate.
  • [ ] Describe the bug.
  • [ ] Steps to reproduce.
  • [ ] Expected behavior.
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YuLiu98 avatar Aug 04 '25 07:08 YuLiu98

When I compare the results of the single-process and four-processes, the ecutwfc of 20 will be different, while 100 will remain the same.

dyzheng avatar Aug 20 '25 12:08 dyzheng