unreasonable potential energy surface of NiMnTi by LCAO

[pxlxingliang]

Describe the bug

I try to do the finite difference force test on NiMnTi with nspin=4 noncollinear, and the position of Ni is moved along X axis with 0.01 bohr each step. As shown in below blue line, the energy of the center point is abnormal high.

The PES of nspin2 is also abnormal:

While the PES of PW seems reasonable: nspin2:

nspin4:

Expected behavior

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To Reproduce

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Environment

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Additional Context

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