ABINIT Discussion Forums

Hello abinit.org !

Does somebody know a little more about the .AE files presented here : http://www.abinit.org/downloads/all_core_electron ?
My concern is about the values and units printed within those files : it seems that 1st column is distance to nucleus and 2nd one rho values, however those are not expressed as atomic units.
By the way, what could mean the 2 first-line values ?

As a commercial tool, the FHI code used to generate those files do not provide an online manual from which I could get those informations...

Hello,

the AE files were generated by hacking the fhi98PP tool, which is open source and has a manual (see the codes pages on www.etsf.eu). The AE is not a normal output of fhi98PP but a temporary file which was normally deleted by the various scripts.

The first column is radius in atomic units, and the second is the density, but as I recall it is renormalized by r^2 and maybe 2 pi - you should check the source code of the cut3d routines which read it in for the Hirshfeld stuff, or just integrate the curve to see if it sums to the Z of the atom.

Matthieu

Thank you very much, I could not make my way through the fhi98pp from the homepage and stayed stuck within proprietary FHI-aims section.
I will have a look at this renormalization...

François