how to get the "total" electron density

[wolfshow]

Dear ALL
Today, I just read these message posted 6 years ago. Thanks for all your 
discussions. I would like to ask if it is possible to get the total 
electron density in CP2K now?

 Any suggestions or comments would be highly appreciated.

Fengchao


在 2008年3月16日星期日UTC+8上午4时11分16秒，Axel写道：
>
>
> hi matthias, 
>
> [...] 
>
> > OK, I will unitize the X-ray routine in such a way that one can 
> > request the build of the all-electron density in Fourier space 
> > independently. 
>
>
> cool. thanks. 
>
> [...] 
>
> > > in the particularl analysis that i have in mind. 
> > 
> > > an alternate option would be to incorporate the analysis directly 
> > > into cp2k (i'm currently thinking of the code from 
> http://theory.cm.utexas.edu/bader/ whichlooks like it 
> > > could be merged with rather moderate effort) and thus at least 
> > > avoid the issue of having to read and write huge formatted files. 
> > 
> > A long time ago there was already a request to apply the Bader 
> > analysis for wavefunctions obtained with CP2K/QS. Inter alia for this 
> > reason CP2K provides the optional printout of the orbitals in 
> > Cartesian representation. However, that is a pretty inefficient way to 
> > interface two codes as you correctly noted, since one has to deal with 
> > huge formatted files and there are also pitfalls due to the code 
> > specific ordering of the atomic orbitals .. in a word: awful. It would 
> > be better to pack the Bader code into one module with a clean and 
> > simple interface, if this is possible and allowed (licence?). 
>
> i contacted the group in texas and they are very supportive. 
> they may even consider _using_ cp2k in the future... ;-) 
>
> cheers, 
>     axel. 
> > 
> > cheers, 
> > 
> > Matthias 
> > 
> > > cheers, 
> > >    axel. 
> > 
> > > > direct collocation of the gaussians (and also stride as now done) do 
> > > > not conserve the total density when the cutoff is not high enough 
> > > > (basically always with GAPW). 
> > 
> > > > ciao 
> > > > Fawzi 
> > 
> > > > > cheers, 
> > 
> > > > > Matthias 
> > 
> > > > > On Mar 13, 2:30 am, Axel <akoh... at gmail.com> wrote: 
> > > > >> hi everybody, 
> > 
> > > > >> would there be a way to get the total _electron_ density from 
> > 
> > > > >> quickstep GPW/GAPW calculations? 
> > 
> > > > >> i actually found a flag to output a 'total density', but that 
> turned 
> > > > >> out to be the valence electron 
> > > > >> density plus the (smeared out?) core charge density, with the odd 
> > > > >> side 
> > > > >> effect that the cores were 
> > > > >> negative and the electrons positive. i guess it does not really 
> > > > >> matter, but... 
> > 
> > > > >> for all-electron GAPW calculations, this information should - in 
> > > > >> principle - be available. 
> > > > >> the question is, would it be much effort to put it into a cube 
> file? 
> > 
> > > > >> for pseudopotential based calculations, be it GPW or GAPW one 
> could 
> > > > >> just use the 
> > > > >> density that was "removed" during pseudopotential generation. 
> > 
> > > > >> any comments or suggestions would be highly appreciated. 
> > 
> > > > >> cheers, 
> > > > >>    axel.

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