plotting the charge density difference from cube file

[Xun Wang]

Thanks! I have one follow-up question about this: How can I get the 
one-dimensional density difference plot from the cube file ?

On Monday, March 9, 2015 at 6:52:47 PM UTC-4, S Ling wrote:
>
> 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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