The Abacus terminated unexpectedly during the SOC self-consistent calculation.

[jingan-181]

Describe the bug

When performing the SOC self-consistent calculation in Abacus using a parallel scheme with 1 process and 40 threads, Abacus encountered an Intel error message during the first electronic step. In debug mode, the running_scf.log file gets stuck at the Charge_Mixing::mix_rho function, and the memory is sufficient at this point, so memory issues can be ruled out.

Furthermore, when SOC is disabled, Abacus completes all the self-consistent tasks without any issues.

I have encountered this bug with Abacus versions 3.8.0 to 3.8.2 on different machines.

03_scf_pbe.zip

Expected behavior

No response

To Reproduce

No response

Environment

• OS: centos 7.0
• Compiler: intel oneapi

Additional Context

No response

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