SCF is not converged by using BPCG method

[pxlxingliang]

Describe the bug

I haved tested the bpcg method by using below examples, and the SCF is not converged, which can be converged in less than 20 steps by cg/dav methods.

results.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]

It seems a parallel problem.

I have tested the example in tests/integrate/102_PW_BPCG, it can be converged when using single core, but is not converged when using MPI more than one core.

[WHUweiqingzhou]

@denghuilu any update?