LDA density files for the Hirschfeld atomic charge analysis

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zielifra
Posts: 2
Joined: Mon Mar 07, 2011 2:43 pm

LDA density files for the Hirschfeld atomic charge analysis

Post by zielifra » Mon Mar 07, 2011 3:21 pm

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...

mverstra
Posts: 655
Joined: Wed Aug 19, 2009 12:01 pm

Re: LDA density files for the Hirschfeld atomic charge analy

Post by mverstra » Sun Mar 13, 2011 9:22 pm

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
Matthieu Verstraete
University of Liege, Belgium

zielifra
Posts: 2
Joined: Mon Mar 07, 2011 2:43 pm

Re: LDA density files for the Hirschfeld atomic charge analy

Post by zielifra » Tue Mar 15, 2011 10:44 am

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

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