plotting the charge density difference from cube file

[S Ling]

This is not a CP2K related problem. 

According to my understanding, you should first perform calculations for 
each single He atom placed at positions in the dimer, and you print out 
electron density cube files of each He atom, and then you sum them up, 
let's say you have cube file 1. Then you perform a calculation for the He 
dimer, and you print out the electron density cube file 2 (you named it 
rut_density). Finally, you take the difference of the two cube files by 
subtracting one from the other.

To manipulate the cube files, e.g. summation or subtraction, you can use 
the cubecruncher tool supplied with CP2K, see $CP2K/cp2k/tools/cubecruncher 
(where $CP2K is the main directory of your CP2K source code). 
Alternatively, you can use the cubman utility of Gaussian 09 to perform the 
cube file manipulations.

SL

On Monday, March 9, 2015 at 7:07:52 PM UTC, Xun Wang wrote:
>
> Hello,
>
> I am a new user to cp2k and I would like to know how I can plot the atomic 
> density difference from the cube file.
> In my calculation of He dimer, I added the following lines to my input 
> file to get the cube file. 
>   
>  &E_DENSITY_CUBE 
>   
>  FILENAME ./rut_density 
>   
>  &END E_DENSITY_CUBE 
>
> I would like to get a plot as figure 2 in the following literature: 
> http://scitation.aip.org/content/aip/journal/jcp/117/24/10.1063/1.1522715
>
> I appreciate your help me with this!
>
>
> Xun
>  
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