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The stress of LCAO SOC seems wrong

Open pxlxingliang opened this issue 6 months ago • 2 comments

Describe the bug

I have do the stress finite difference test on FeRh and NiMnTi, and the deviation between analytical stress and finite difference stress is larger than 1 kbar.

example noncollinear + SOC noncollinear
FeRh 2be4c81e41368ee18c13c98e4dd6e712_4uXIwiJ0HsDAAAAAElFTkSuQmCC image
NiMnTi b6696eef1d400db478aa7bd14b99381d_aMAAAAASUVORK5CYII= 4fa4b14be6bdee6464b6a16fcb275160_zftSQd1jAAAAAElFTkSuQmCC

Expected behavior

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To Reproduce

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Environment

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Additional Context

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pxlxingliang avatar Aug 06 '24 10:08 pxlxingliang