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ASE use symmetry in relax, get the result faster than ABACUS #4121

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ieiue opened this issue May 8, 2024 · 2 comments
Open
16 tasks

ASE use symmetry in relax, get the result faster than ABACUS #4121

ieiue opened this issue May 8, 2024 · 2 comments
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@maki49
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Symmetry This issue is related to symmetry, this label is designed only for Maki49

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@ieiue
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ieiue commented May 8, 2024

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

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@WHUweiqingzhou
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@maki49 could you have a look?

@WHUweiqingzhou WHUweiqingzhou added the Symmetry This issue is related to symmetry, this label is designed only for Maki49 label May 8, 2024
@maki49
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maki49 commented May 8, 2024

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

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Symmetry This issue is related to symmetry, this label is designed only for Maki49
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@WHUweiqingzhou @maki49 @ieiue