HSE calculation with symmetry=1 seems strange, giving EDIFF(outer loop) as large as 1e+7

[xuan112358]

Describe the bug

When running ABACUS with dft_functional as HSE and symmetry as 1 (default setting), the SCF procedure seems very strange. The "EDIFF/eV (outer loop)" are always e+5, e+4 and sometimes as large as e+7.

The final total energy is several orders of magnitude larger than that of PBE and seems to be wrong.

But if I set symmetry as -1, everything goes well. The "EDIFF/eV (outer loop)" will not be very big, and the final total energy seems more reasonable.

Expected behavior

No response

To Reproduce

hse_symmetry_github_files.zip

This contains the needed calculation files, along with the results of symmetry=1 and -1.

Environment

No response

Additional Context

No response

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[maki49]

This system is kind of large so it will take some time for me to find the bug. Since only 2 symmetry operations are detected in this system, you can use symmery=0 temporarily.