[CP2K:2276] Re: cp2k and Bader analysis

Jörg Saßmannshausen jorg.sassm... at strath.ac.uk
Fri Sep 18 15:16:56 CEST 2009


Dear Axel and Ondrej,

thanks for your feedbacks, much appreciated.

I actually tried the Bader code from the group in Texas once and after a long 
calculation it segfaulted. So I gave up on that and went back to the AIM2000 
program.

So the bottom line is that it is not a straightforward task. I was somehow 
afraid of that.

The reason behind my question was, I am trying to tackle a rather difficult 
system right now and I was hoping to overcome some of the problems with a 
plane wave code, rather then using programs uitilizing GTO (like GAMESS, 
Gaussian etc.).

Thanks for your help!

Jörg

On Friday 18 September 2009 14:03:07 Axel Kohlmeyer wrote:
> On Sep 18, 5:59 am, Ondrej Marsalek <ondrej.... at gmail.com> wrote:
>
> dear ondrej,
>
> > Dear Jörg,
> >
> > the implementation of Bader analysis that you can find here:
> >
> > http://theory.cm.utexas.edu/bader/
> >
> > can use Cube files as input. You can save volumetric data (for example
> > the density and KS orbitals) from CP2K into Cube files, so you should
> > be fine. The density is straightforward, if you want to do something
>
> not quite. for AIM you need the _complete_ wavefunction, whereas
> cp2k usually only outputs the valence part (even with *PAW) and
> that can have a significant impact on the validity and accuracy
> of the results. so you have to first add the core wavefunction
> part back that is subtracted out during pseudopotential generation
> or through the PAW procedure.
>
> matthias krack once implemented a feature that you can do this
> from GPAW, but it turned out to be extremely slow and had artefacts
> that threw the bader code from the group in texas off.
>
> i have been toying with the idea of constructing density files
> to add to the existing valence density after the fact, by taking
> the difference from a single atoms all-electron and pseudopotential
> calculation, and then adding them to the valence density cube.
> but that scheme only worked for me to some degree for s-electrons.
>
> > with orbitals, you would perhaps need to use some Cube file
> > manipulation program to obtain the densities from individual KS
> > obrbitals first.
>
> why the individual KS orbitals? AIM only works on the total density,
> IIRC.
>
> cheers,
>     axel.
>
> > Best regards from Prague,
> > Ondrej
> >
> > On Fri, Sep 18, 2009 at 11:15, Jörg Saßmannshausen
> >
> > <jorg.sassm... at strath.ac.uk> wrote:
> > > Dear all
> > >
> > > I was wondering whether it is possible (at least in theory) to use cp2k
> > > to generate the wavefunktion-file for Bader's AIM analysis.
> > > So basically I would need an ASCII file, similar to the uploaded file
> > > (which is the file for propene). Is that possible at all with cp2k or
> > > as we are using plane waves here not possible?
> > >
> > > The file location is:
> > >http://groups.google.com/group/cp2k/web/bader-aim-file.wfn
> > >
> > > All the best from Glasgow!
> > >
> > > Jörg
> > >
> > > --
> > > *************************************************************
> > > Jörg Saßmannshausen
> > > Research Fellow
> > > University of Strathclyde
> > > Department of Pure and Applied Chemistry
> > > 295 Cathedral St.
> > > Glasgow
> > > G1 1XL
> > >
> > > email: jorg.sassm... at strath.ac.uk
> > > web:http://sassy.formativ.net
> > >
> > > Please avoid sending me Word or PowerPoint attachments.
> > > Seehttp://www.gnu.org/philosophy/no-word-attachments.html
>
> 


-- 
*************************************************************
Jörg Saßmannshausen
Research Fellow
University of Strathclyde
Department of Pure and Applied Chemistry
295 Cathedral St.
Glasgow
G1 1XL

email: jorg.sassm... at strath.ac.uk
web: http://sassy.formativ.net

Please avoid sending me Word or PowerPoint attachments.
See http://www.gnu.org/philosophy/no-word-attachments.html



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