abacus-develop icon indicating copy to clipboard operation
abacus-develop copied to clipboard

ASE use symmetry in relax, get the result faster than ABACUS

Open ieiue opened this issue 1 year ago • 3 comments

Describe the bug

I made a calculation both used ASE and ABACUS. ASE completed it in less than 13 minutes, which it cost ABACUS 1h41minutes. The tow calculations have the same INPUT、KPT and STRU file. I check the numbers of kpoints and find that ASE has fewer kpoints. img_v3_02am_f92cc6bf-7977-423c-b900-d50c6cd802ag

Expected behavior

Can ABACUS become faster?

To Reproduce

OUT.Fe_100.zip

Environment

ABACUS v.3.6.0

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).

ieiue avatar May 08 '24 09:05 ieiue

@maki49 could you have a look?

WHUweiqingzhou avatar May 08 '24 09:05 WHUweiqingzhou

It is the same featrue needed as in #3735. Please give me some time to implement it.

maki49 avatar May 08 '24 13:05 maki49