The information of bravais lattice and point group is incorrect

abacusmodeling / abacus-develop

An electronic structure package based on either plane wave basis or numerical atomic orbitals.

GNU Lesser General Public License v3.0

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The information of bravais lattice and point group is incorrect #217

Closed pxlxingliang closed 2 years ago

pxlxingliang commented 2 years ago

Describe the bug

For the below triclinic structure, the bravais lattice and point group judged by ABACUS is 'Monoclinic A (base-center)' and 'C_2h', and the right value should be 'Triclinic' and 'C_i' or 'S_2', which has been verified by VASP and SPGLIB.

bravais14.zip

Expected behavior

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To Reproduce

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Environment

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Additional Context

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pxlxingliang commented 2 years ago

move this issue to deepmodeling/abacus-develop