[CP2K-user] [CP2K:17680] Re: CP2K background charge

[Matt Watkins]

CP2K is just like any plane-wave code for 3D periodic electrostatics - the 
G=0 term is ignored - meaning there is an arbitrary total energy shift that 
needs to be corrected in some way if you want compare systems with 
differing charges. You don't need to do anything.
See numerous papers by Zunger etc in the literature for many discussions on 
this (in general not cp2k specific).
Matt

On Wednesday, 14 September 2022 at 07:42:26 UTC+1 alh... at gmail.com wrote:

> Dear users & experts,
>
> I have heard that CP2K can automatically add background charge to 
> neutralise the system if the system is periodic in at least one dimension 
> and the net charge is not zero. 
>
> I would like to know how this works. any reference paper recommended 
> (e.g., CP2K development paper)?
>
> Thanks!
>
> Alh
>

-- 
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/423d6350-c792-4d52-b317-acf733d2a513n%40googlegroups.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20220914/62937100/attachment-0001.htm>