[CP2K-user] Simulation of charged cell - Ion diffusion in amorphous matrix.

Vladimir Rybkin rybk... at gmail.com
Thu Mar 14 16:16:57 UTC 2019

Normally, it is sufficient to do what you have described. The code will 
find it out.



четверг, 14 марта 2019 г., 14:59:06 UTC+1 пользователь i.a.... at gmail.com 
> Hi all! I am trying to calculate diffusion of Cd(2+) in amorphous SiO2 
> matrix. 
> I've read the excercise with water and H+ ion in water (
> https://www.cp2k.org/exercises:2015_pitt:aimd), the only thing is to 
> change one water molecule by H+ ion, sounds reasonable.
> But how to do it? I cat set up the total charge of the system to +2 using 
> keyword CHARGE in DFT section. But I have a feeling, that I should do 
> something more. How CP2K will know, that exactly Cd ions should not have 2 
> electrons at the initial state? 
> Thx!
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20190314/09c29f30/attachment.htm>

More information about the CP2K-user mailing list