QTAIM analysis of QS density

Matthias Krack matthia... at psi.ch
Thu Apr 23 10:18:20 UTC 2015

Hi Tobias,

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


using the code provided by the Henkelman group


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.



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 
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20150423/f50a6c7b/attachment.htm>

More information about the CP2K-user mailing list