ABINIT Discussion Forums

Hi Abinitiers,

I am trying to do the Hirschfeld analysis with the following page
http://wwwold.abinit.org/bzr-branches/6 ... fs/t61.out
but i deal with the need of an *.density.AE file.

Does anyone of you know how to do the Hirschfeld analysis?

And what about for the Bader analysis?
Which is the more considerable difference?

Please, I need your help.


Best regards

Hello

You can find the all electron density files in the download section of the abinit website : http://www.abinit.org/downloads/atomic-densities.
You have to use cut3d to analyse the density output by abinit. Cut3d will ask you to give the name of the AE-density files then the analysis is done for each atom.

Concerning the Bader analysis, you will find all the explanations in http://www.abinit.org/documentation/helpfiles/for-v6.0/users/aim_help.html. The files needed for a Bader analysis are also on the website but these are the core-density files in the same URL given above.

Usually, you will find bigger differences in the repartition of the charges using Bader analysis than Hirshfeld. Although, remember that when you do Bader or Hirshfeld, you just get a qualitative insight of what is happening inside the system : the electrons are not attached to one atom or another, they are shared by the whole system and these analysis assign some electrons to some atoms.

David