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

i.a.ba... at gmail.com i.a.ba... at gmail.com
Thu Mar 14 13:59:06 UTC 2019

Hi all! I am trying to calculate diffusion of Cd(2+) in amorphous SiO2 
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? 
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