Error: xhegvd failed when running cell-relax of Fe2 with USPP

[ieiue]

Describe the bug

Running cell-relax of bcc Fe2 with USPP, there was an error: xhegvd failed. After the first step of relaxation, the calculation killed. I changed the ks_solver from cg to dav, it was still killed.

Expected behavior

How to complete this calculation.

To Reproduce

Fe2_uspp.zip

Environment

ABACUS v.3.6.4

Additional Context

No response

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[ieiue]

Additionally, if 'basis_type' is set to 'lcao', the calculation continues until it produces an incorrect result, rather than stopping and reporting an error.

[WHUweiqingzhou]

@YuLiu98 could you share any update?

[YuLiu98]

Compared to QE, it seems to arise from the unstable process of init_after_vc for uspp. I will fix it later.