Error: "nbands < ncpus"

[smclucky]

Describe the bug

I have carried out a "cell-relax" calculation for a system containing 2 Li atoms using the LCAO basis set. This calculation was performed using 32 cores. However, an error occurred stating "nbands < ncpus". Despite this issue, it was not observed in CP2K, and the relevant examples are attached for reference. issue-bug.zip

Thank you.

Expected behavior

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To Reproduce

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Environment

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Additional Context

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[mohanchen]

Thanks, it is caused by the fact that the basis number is too small to run on so many cores. We may able to fix it after we reform the MPI communicator, it will take a while