BornChargeSumRuleCorrection

A - B - C - D - E - F - G - H - I - K - L - M - N - O - P - Q - R - S - T - U - V - W - X

BornChargeSumRuleCorrection

Section Linear Response::Polarizabilities
Type logical
Default true

Enforce the acoustic sum rule by distributing the excess sum of Born charges equally among the atoms. Sum rule: $\sum_{\alpha} Z^{*}{\alpha, i, j} = Z{\rm tot} \delta_{ij}$. Violation of the sum rule may be caused by inadequate spacing, box size (in finite directions), or k-point sampling (in periodic directions).


Source information