Convergence difficulty met in LiCoO calculation with the normal nupdown setting

[hongriTianqi]

Describe the bug

Convergence difficulty met in LiCoO calculation with the nupdown setting. The test is presented here: https://app.bohrium.dp.tech/abacustest?request=GET%3A%2Fapplications%2Fabacustest%2Fjobs%2Fjob-abacustest-v0.3.95-eb7918

with 34/100 cases not converged.

Expected behavior

All pass.

To Reproduce

No response

Environment

No response

Additional Context

No response

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[WHUweiqingzhou]

I think this bad convergence comes from mixing_restart=10, which is a very bad initial guess. I believe this issue can be solved after PR #3681 by setting mixing_restart = 1e-3.

[WHUweiqingzhou]

I am still working on this issue.