[CP2K:6104] Re: Is it possible to set charge on a specific atom in a system?

[Zhendong Guo]

Hi ,
 I guess the meaning of jingyun's question is like that: For example, he
wants to put a Cu2+ into his neutral system, two extra positive charges is
needed. How to set parameters to make the extra charges located on the Cu
atom rather than being shared by the whole system.
Best regards
zhendong


On Fri, Feb 13, 2015 at 9:46 PM, Florian Schiffmann <flosch... at gmail.com
> wrote:

> Hi,
>
> I guess you are doing DFT simulations. However I am not quite sure what
> you attempt without more information. The only thing I can imagine you
> acually want to do is to run the system with a broken symmetry guess which
> can be acchieved with the BS section in the kinds section.
>
> Flo
>
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-- 
Zhendong Guo
Phone: +41786943316
Email:  zhendon... at gmail.com
            zhendo... at epfl.ch
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