QTAIM analysis of QS density

[Matthias Krack]

Hi Tobias,

you can perform such an analysis based on the electron density cube file 
generate by CP2K

http://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/PRINT/E_DENSITY_CUBE.html

using the code provided by the Henkelman group

http://theory.cm.utexas.edu/henkelman/code/bader/

for instance.

Note, that you will most likely need a very high density cutoff 
(1500-2000Ry) for numerical reasons to ensure a proper electron count.

Best,

Matthias

On Thursday, 23 April 2015 11:47:00 UTC+2, Tobias Kraemer wrote:
>
> Hi all,
>
>
> I am aware that the topic of this post has come up on this platform in the 
> past, nonetheless I would like to bring it up once more. 
> Being interested in QTAIM analysis (often referred to as Bader analysis) 
> of the electron density, I was wondering if it was in the
> meantime possible (although I believe this may not be the case) to 
> generate the appropriate (density) files in some way from QS
> calculations. Has anyone been successful to generate some form of wave 
> function file (.wfn, here is a link to its general format
> http://aim.tkgristmill.com/wfxformat.html) from a density cube, which 
> could be processed by any of the available codes for such
> analyses? There was a mention of the "bader code" from the Henkelman 
> group, and I wondered if some of you have had some
> success in interfacing this code with CP2K. I guess what I would have in 
> mind would be to perform a geometry optimization of 
> my system of interest in the solid state and subsequently obtain an AIM 
> plot from the density. Of course there are all sorts of 
> issues here with the pseudo-potential approach, but this aside, I would be 
> happy to hear about people's recent experiences with
> this, provided that someone has looked into this approach at all.
>
> Your comments are much appreciated.
>
>
> Kind regards 
>
> Tobias 
>
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