[CP2K-user] [CP2K:11419] Simulation of charged cell - Ion diffusion in amorphous matrix.

Krack Matthias (PSI) matthia... at psi.ch
Thu Mar 14 16:28:32 UTC 2019


You can employ the BS section<https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/SUBSYS/KIND/BS.html> to prepare an initial atomic guess with Cd(+2) ions, but the electrons will certainly redistribute during the SCF.


From: cp... at googlegroups.com <cp... at googlegroups.com> On Behalf Of i.a.ba... at gmail.com
Sent: Donnerstag, 14. März 2019 14:59
To: cp2k <cp... at googlegroups.com>
Subject: [CP2K:11419] Simulation of charged cell - Ion diffusion in amorphous matrix.

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?
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