how to get the "total" electron density

[Matt W]

https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/PRINT/TOT_DENSITY_CUBE.html

On Monday, October 17, 2016 at 11:33:09 PM UTC+1, Megha Anand wrote:
>
> 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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