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Correctness of SOC 
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Joined: Sat Feb 18, 2017 7:37 am
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University: Clemson University
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Post Correctness of SOC
The authors of another software pointed out that “ It is important to keep in mind that the wavefunctions are spinors in non-collinear calcu- lations, so the symmetry operators D{S|t} should act both on the spatial coordinate and in spin space. Neglecting the rotation in spin space would lead to significant errors in the computed e-ph matrix elements, especially in calcu- lations with SOC.“ And they mentioned in EPW symmetry operators do not act on the spin space.

Is this the case in EPW? If so, can we still trust the calculations with SOC?


Tue Feb 11, 2020 7:03 am
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