<div dir="ltr">Dear Matthias, thanks for clarification. I will have a look into this. Tobias On Thursday, April 23, 2015 at 10:47:00 AM UTC+1, Tobias Kraemer wrote:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;"><div dir="ltr">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 <a href="http://aim.tkgristmill.com/wfxformat.html" target="_blank" rel="nofollow" onmousedown="this.href='http://www.google.com/url?q\75http%3A%2F%2Faim.tkgristmill.com%2Fwfxformat.html\46sa\75D\46sntz\0751\46usg\75AFQjCNGRebNxC85qQ78YoMUhvLZOqMzZUQ';return true;" onclick="this.href='http://www.google.com/url?q\75http%3A%2F%2Faim.tkgristmill.com%2Fwfxformat.html\46sa\75D\46sntz\0751\46usg\75AFQjCNGRebNxC85qQ78YoMUhvLZOqMzZUQ';return true;">http://aim.tkgristmill.com/wfxformat.html</a>) 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 </div></blockquote></div>