Floating-point error due to CBM = inf in latest ABACUS version

[A-006]

Describe the bug

When running the latest version of ABACUS on the 007_H2O system, the conduction band minimum (CBM) is computed as infinity, whereas this issue does not occur in version 3.9.0.19. This discrepancy leads to a floating-point error on the Sunway (SW) platform.

I found that this bug was introduced in commit a1f2685, which modified the prediction logic. Specifically, the issue arises because this->ekb(ik, ib) is now equal to this->eferm.ef, causing the error.

The example is as below

007_32H2O.zip

Expected behavior

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To Reproduce

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Environment

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Additional Context

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