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Acoustic sum rule broken when NONANALYTIC=3

Open ttadano opened this issue 7 years ago • 0 comments

At the gamma point, the dynamical matrix must satisfy the acoustic sum rule (ASR). However, when NONANALYTIC=3 is set, the ASR is broken even when the Born effective charges are symmetrized. This occurs only when the Born effective charges have non-zero off-diagonal elements. The effect of this ASR breaking seems to be minor, but this bug(?) should be solved.

ttadano avatar Nov 06 '17 02:11 ttadano