ABINIT Discussion Forums

Hello Dear Abiniters,
I am a graduate student who started using abinit for various ground state calculations of a ZnO slab. I am a total noob and don't know all the intricacies of the software.I currently need partial charges and as far as i know this can be done by either using Hirshfeld analysis (in cut3d) or Bader Analysis( in the AIM package) both of which just give a qualitative picture. I understand the underlying principle in both and I have found very conflicting results by both methods . I am also having trouble in accurately interpreting the whole data outputted by both these software. I would really appreciate if someone could give some literature that lets me understand all the terms outputted by both methods.

Thanks
Saurin Rawal
Graduate Student,
Chemical Engineering Department,
Rutgers, the State University of New Jersey.

Hai Saurin

I posted my doubt regarding the analysis of the results from Hirshfeld charge analysis on the forum, but till now I didn't get any reply. From your post I understand that you have done both Bader and Hirshfeld analysis using Abinit and got the results. So I thought you could help me with my doubt mentioned below.

I am trying to do Hirshfeld charge distribution on graphene supercell.

I followed the steps for performing Hirshfeld analysis using cut3d and got results. But I cant understand the terms in the output such as Hirshfeld charge, net charge etc.

Which charge I have to take as the charge on the atoms, is it Hirshfeld charge or net charge and what is the difference between these two charges. For calculating charge transfer, I am not sure of which charge I need to take.

I would greatly appreciate if you could help me with some comments on the same.

Thanks in advance
Seba