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The result with symmetry 0 and 1 is different

Open pxlxingliang opened this issue 1 year ago • 1 comments

Describe the bug

I have tested a serial of alloy systems with symmetry 0 and 1, and for some cases the deviation is too large. Such as for case "068_D_2h+D_2h" the deviation of energy is about 2.71 meV/atom

https://deepmodeling-activity.github.io/abacus-test.github.io/index.html?pname=alloy/symmetry

Image

The inputs and results can be found in: https://app.bohrium.dp.tech/abacustest/?request=GET%3A%2Fapplications%2Fabacustest%2Fjobs%2Fsched-abacustest-alloy-symm-5857e4

Expected behavior

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To Reproduce

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Environment

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Additional Context

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pxlxingliang avatar Nov 28 '24 07:11 pxlxingliang

Any update ?

QuantumMisaka avatar Dec 23 '24 01:12 QuantumMisaka