Bugs: Equivalent configurations yield different results after relaxation calculations. - Githubissues

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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Bugs: Equivalent configurations yield different results after relaxation calculations. #5572

Open WHUweiqingzhou opened 7 hours ago

WHUweiqingzhou commented 7 hours ago

Describe the bug

From the user, task.0 and task.10 are equivalent in geometry. While ABACUS give quite different results after relaxation.

Expected behavior

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To Reproduce

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Environment

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Additional Context

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