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Convergence difficulty met in LiCoO calculation with the normal nupdown setting #3684

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Convergence difficulty met in LiCoO calculation with the normal nupdown setting#3684
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lanshuyue
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DFT+UIssues related to DFT plus U function

Description

@hongriTianqi
hongriTianqi
opened on Mar 5, 2024

Describe the bug

Convergence difficulty met in LiCoO calculation with the nupdown setting.
The test is presented here:
https://app.bohrium.dp.tech/abacustest?request=GET%3A%2Fapplications%2Fabacustest%2Fjobs%2Fjob-abacustest-v0.3.95-eb7918

with 34/100 cases not converged.

Expected behavior

All pass.

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).

Activity

  1. hongriTianqi
    added
    BugsBugs that only solvable with sufficient knowledge of DFT
    on Mar 5, 2024
  2. hongriTianqi
    changed the title [-]Convergence difficulty met in LiCoO calculation with the nupdown setting[/-] [+]Convergence difficulty met in LiCoO calculation with the normal nupdown setting[/+] on Mar 5, 2024
  3. WHUweiqingzhou
    self-assigned this
    on Mar 5, 2024
  4. WHUweiqingzhou
    added
    DFT+UIssues related to DFT plus U function
    on Mar 5, 2024

  5. WHUweiqingzhou commented on Mar 5, 2024

    @WHUweiqingzhou
    WHUweiqingzhou
    on Mar 5, 2024
    Collaborator

    I think this bad convergence comes from mixing_restart=10, which is a very bad initial guess.
    I believe this issue can be solved after PR #3681 by setting mixing_restart = 1e-3.

  6. WHUweiqingzhou commented on Apr 3, 2024

    @WHUweiqingzhou
    WHUweiqingzhou
    on Apr 3, 2024
    Collaborator

    I am still working on this issue.

  7. mohanchen
    removed
    BugsBugs that only solvable with sufficient knowledge of DFT
    on May 5, 2024
  8. WHUweiqingzhou
    removed their assignment
    on Oct 24, 2024

  9. rimujiangshu commented on Mar 28, 2025

    @rimujiangshu
    rimujiangshu
    on Mar 28, 2025

    I can not open the link，so maybe you can resubmit the issue again.

  10. goodchong
    assigned
    dyzheng
    on Mar 3, 2026
  11. mohanchen
    unassigned
    dyzheng
    on Mar 21, 2026

  12. mohanchen commented on Mar 21, 2026

    @mohanchen
    mohanchen
    on Mar 21, 2026
    Collaborator

    Since we cannot get the data (don't believe any link beyond github that can save the data in a considerable amount of time), I will transfer this issue to discussion

  13. deepmodeling
    locked and limited conversation to collaborators on Mar 21, 2026
  14. mohanchen
    converted this issue into a discussion #7084 on Mar 21, 2026
  15. mohanchen
    assigned
    lanshuyue
    on Mar 21, 2026
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