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["Wu Rongqin" <g0203654@nus.edu.sg>]

Dear all,

 

When I looked into Test_v4/t65-t70, I encountered some puzzles.

1 In the t67.out there is a Rigid-atom proper piezoelectric tensor, it has non-zero values 0.01422, 0.00647 and 0.0108. in t68.out, there are ‘ Proper piezoelectric tensor (clamped ion)’ and ‘Proper Piezoelectric tensor ( relaxed ion)’. I only know that ‘relaxed ion’ tensor is the contribution of relative motion of negatively and positively charged ion, calculated from Born effective charge. But I can not distinguish ‘clamped ion’ tensor and ‘Rigid-atom’ tensor. Can somebody give some hints? Although lr.pdf has some info, but far from completeness.

2 what is the total piezoelectric tensor, does the relaxed ion include the clamped ion part?

 

Regards

 

Rongqin