[CP2K:2281] Re: cp2k and Bader analysis

[wolfshow]

Dear ALL
Can we  use cp2k to generate the wavefunktion-file of Bader's type now? 

I saw Axel said that "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. "

Is it possible to get the _complete_ wavefunction in CP2K now?

Thanks all in advance!

Fengchao


在 2009年9月18日星期五UTC+8下午10时02分32秒，Jörg Saßmannshausen写道：
>
> Dear Axel,
>
> > > 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.
> >
> > the Utexas code is the fastest and best bader code, that i have
> > ever come across. same as cp2k, it puts some demands on the compiler,
> > so if it crashed for you, most likely it was miscompiled or you fed
> > it bad data. i have been using it several times and it was always
> > working well, fast, and efficient.
>
> That was the original intension for using the code: speed.
> I had downloaded their binary file (Linux x86-64) and was running it on 
> Debian 
> Lenny 64bit (Intel i7 quadcore) machine. The input file was a Gaussian 
> calculation and I thus generated the cube file with Gaussian. The 
> calculation 
> itself was ok, I was using the G03 generated wfn file as the input file 
> for 
> the AIM2000 program which worked well (same calculation).
> So, assuming their compiled binary file is ok and assuming the calculation 
> was 
> ok, the problem could be a missgenerated cube file. Maybe I should look 
> into 
> it again now that I got a bit more time on my hands.
>
> 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.s... 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
>
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20140620/b570bcfc/attachment.htm>