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

Jingyun Ye jingyu... at gmail.com
Fri Feb 13 21:35:09 UTC 2015

Hi, Zhendong

That's what I mean. Thanks!

On Friday, February 13, 2015 at 4:28:18 PM UTC-5, Zhendong Guo wrote:
> 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 <flos... at gmail.com 
> <javascript:>> 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:  zhend... at gmail.com <javascript:>
>             zhen... at epfl.ch <javascript:>
> -------------------------------------------------------------------------------------------------
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