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
No response
To Reproduce
No response
Environment
No response
Additional Context
No response
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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
No response
To Reproduce
No response
Environment
No response
Additional Context
No response
Task list for Issue attackers (only for developers)