Dear all, I have simulated an adsorption system which consists of a DNA nucleobase and an underlying MoS2 sheet. The Hirshfeld charge transfer from siesta output says that the nucleobase is negatively charged about 0.035e. However, when I plot the charge density difference, the nucleobase is apparently positively charged. I have meticulously examined my codes for sign errors but that was not the case. Any comments on this is welcome. Shouldn't I switch to Bader charge analysis for my system?
Bests, Mohammad,
