deepmodeling / abacus-develop

An electronic structure package based on either plane wave basis or numerical atomic orbitals.
http://abacus.ustc.edu.cn
GNU Lesser General Public License v3.0
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ASE use symmetry in relax, get the result faster than ABACUS #4121

Open ieiue opened 6 months ago

ieiue commented 6 months ago

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)

WHUweiqingzhou commented 6 months ago

@maki49 could you have a look?

maki49 commented 6 months ago

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