[CP2K-user] [CP2K:18473] Extract electron density contributed from a particular atom

Min-Sang Lee minsanglee120789 at gmail.com
Mon Feb 20 20:56:54 UTC 2023


I've been working on AIMD simulation for this system containing a single 
sodium atom and 256 water molecules. I want to extract the total electron 
density, so I wrote the following section,
     STRIDE 1 1 1

Problem is, what I want is the electron density contributed from a 
particular atom, which is the sodium in this case. Is this possible? 
Alternatively, it would be also great if I can extract the electron density 
contributed only from water.

I would really appreciate any help and comment.


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