Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Large force difference when set different symemtry_prec #4739

Open
16 tasks
pxlxingliang opened this issue Jul 19, 2024 · 1 comment · Fixed by #4752
Open
16 tasks

Large force difference when set different symemtry_prec #4739

pxlxingliang opened this issue Jul 19, 2024 · 1 comment · Fixed by #4752
Assignees
Labels
Symmetry This issue is related to symmetry, this label is designed only for Maki49

Comments

@pxlxingliang
Copy link
Collaborator

Describe the bug

When I use default symmetry_prec (that is 1e-6) and symmetry_prec 1e-5, the forces are different:
symmetry_prec=1e-6:

------------------------------------------------------------------------------------------
 TOTAL-FORCE (eV/Angstrom)
------------------------------------------------------------------------------------------
                       Mo1         0.0000000000         0.0000000000         0.0000000000
                       Mo2         0.0000000000         2.1897877709         0.0000000000
                        S1         0.0000000000        -0.4863101120         0.0541911859
                        S2         0.0000000000        -0.4863101120        -0.0541911859
                        S3         0.0000000000         0.0000000000         0.0541911859
                        S4         0.0000000000         0.0000000000        -0.0541911859
------------------------------------------------------------------------------------------

symmetry_prec=1e-5

------------------------------------------------------------------------------------------
 TOTAL-FORCE (eV/Angstrom)
------------------------------------------------------------------------------------------
                       Mo1         0.0000000000         0.0000000000         0.0000000000
                       Mo2         0.0000000000         0.0000000000         0.0000000000
                        S1         0.0000000000         0.0000000000         0.0530687862
                        S2         0.0000000000         0.0000000000        -0.0530687862
                        S3         0.0000000000         0.0000000000         0.0530687862
                        S4         0.0000000000         0.0000000000        -0.0530687862
------------------------------------------------------------------------------------------

The force of QE:

     atom    1 type  1   force =     0.00000000   -0.00000000   -0.00000000
     atom    2 type  1   force =     0.00000000    0.00000000    0.00000000
     atom    3 type  2   force =     0.00000000    0.00000000    0.00195641
     atom    4 type  2   force =    -0.00000000    0.00000000   -0.00195641
     atom    5 type  2   force =     0.00000000   -0.00000000    0.00195641
     atom    6 type  2   force =    -0.00000000   -0.00000000   -0.00195641

a (3).zip

Expected behavior

No response

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).
@mohanchen mohanchen added the Symmetry This issue is related to symmetry, this label is designed only for Maki49 label Jul 21, 2024
@pxlxingliang
Copy link
Collaborator Author

The example is from #4171

Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Labels
Symmetry This issue is related to symmetry, this label is designed only for Maki49
Projects
None yet
Development

Successfully merging a pull request may close this issue.

4 participants