Skip to content

HSE simulation where drho will not decrease #7018

Description

@Lonya0

Details

Image as shown, drho will not decrease. I have already checked methods from other issues, like lower smearing_sigma, mixing_beta or change mixing_type, but no one worked. And tried to change STRU make atom moveable or not. End up all like this (where drho will not decrease) here are log and INPUT (normalized)

running_scf (6).log
INPUT.txt
slurm-11529758.log

Have you read FAQ on the online manual http://abacus.deepmodeling.com/en/latest/community/faq.html

  • Yes, I have read the FAQ part on online manual.

Task list for Issue attackers (only for developers)

  • Understand the problem or question described by the user.
  • Check if the issue is a known problem or has been addressed in the documentation.
  • Test the issue or problem on a similar system or environment, if possible.
  • Identify the root cause or provide clarification on the user's question.
  • Provide a step-by-step guide, including any necessary resources, to resolve the issue or answer the question.
  • If the issue is related to documentation, update the documentation to prevent future confusion (optional).
  • If the issue is related to code, consider implementing a fix or improvement (optional).
  • Review and incorporate any relevant feedback from users or developers.
  • Ensure the user's issue is resolved or their question is answered and close the ticket.

Activity

  1. added
    QuestionsRaise your quesiton! We will answer it.
    on Mar 12, 2026
  2. Lonya0 commented on Mar 12, 2026

    @Lonya0
    Author

    abacus version is 3.10.0

  3. Lonya0 commented on Mar 13, 2026

    @Lonya0
    Author

    testing pbe will also get this problem, there should be some wrong with install

    Image
  4. changed the title [-]hse simulation where drho will not decrease[/-] [+]HSE simulation where drho will not decrease[/+] on Mar 21, 2026
  5. mohanchen commented on Mar 21, 2026

    @mohanchen
    Collaborator

    Thanks! @PeizeLin could you take a look?

  6. mohanchen commented on Sep 25, 2026

    @mohanchen
    Collaborator

    Since the LCAO-HSE developers are not active in the issue area, I will transfer such issues to discussion.

  7. locked and limited conversation to collaborators on Sep 25, 2026
  8. converted this issue into a discussion #8027 on Sep 25, 2026
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment

Metadata

Metadata

Assignees

No one assigned

    Labels

    EXX and lr-TDDFTRelated to EXX or lr-TDDFTQuestionsRaise your quesiton! We will answer it.

    Type

    No type

    Projects

    No projects

      Milestone

      No milestone

      Relationships

      None yet

      Development

      No branches or pull requests

      Issue actions