Potentially incorrect stress when use symmetry and empty atom if point group changed during cell-relax calculation

[ahxbcn]

Details

If empty atom is used in STRU file, and do a cell-relax calculation with symmetry 1, when point group and point group in space group changed in a cell-relax step, the calculated stress will break limitations from the point group.

For example, point group in space group changed from O_h to D_4h in step 7 of the relaxation. D_4h also requires non-diagonal element in stress tensor to be 0, but the calculated stress is not. In later steps when point gotup in space group changes back to O_h, non-diagonal term in stress turns back to almost 0 again.

Au_fcc_vacancy.zip

Have you read FAQ on the online manual http://abacus.deepmodeling.com/en/latest/community/faq.html

• Yes, I have read the FAQ part on online manual.

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[mohanchen]

Thank you for providing the information! We will try to fix the issue.