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

[Min-Sang Lee]

Hello,

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,
---------------------------------------------------------
&PRINT
  &E_DENSITY_CUBE ON
     STRIDE 1 1 1
  & END E_DENSITY_CUBE ON
&END
---------------------------------------------------------

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.

Min-Sang

-- 
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+unsubscribe at googlegroups.com.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/57a76714-f692-4945-880f-f2d46afe5a54n%40googlegroups.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20230220/b55e3f10/attachment-0001.htm>