how to get the "total" electron density

[Megha Anand]

Dear Fengchao,

Were you able to find the answer to your question? If yes, then will you 
please share it. I am also trying to obtain the total electron density of 
my system which is finite (non-periodic).

Thanks,
Megha

On Friday, June 20, 2014 at 6:28:16 AM UTC-4, wolfshow wrote:
>
> 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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