[CP2K-user] [CP2K:19374] CUBE-files

[Vincent]

Dear CP2K users,

I just performed a series of geometry optimizations using DFT. I want to do 
QTAIM charge analysis (Bader) with the QTAIM code from the Henkelman group. 
I recently learnt that these calculations require a cube file of the 
electron densities which were calculated using my DFT calculations and they 
could have been acquired by changing the E_DENSITY_CUBE option.

How can I get the cube files from the electron densities that I 
calculated/will again calculate? IS it possible without redoing all the 
DFT-calculations? I am using cp2k version 7.1. 

Greetings,

Vincent

-- 
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/0fd6cc97-d022-410b-af44-03b46408ccd5n%40googlegroups.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20231017/e7ed8047/attachment.htm>