[CP2K:9180] adding charge to surface

[CP2K user]

Dear Prof. Hutter,

Thanks for your reply. So, it's not possible to localize the charge only at 
surface, right? 

On Friday, June 30, 2017 at 12:01:15 PM UTC+2, jgh wrote:
>
> Hi 
>
> in QM you can only change the total charge. QM will then determine 
> where the charges go. 
>
> Use the CHARGE keyword to set the charge in CP2K. 
>
>  CP2K_INPUT / FORCE_EVAL / DFT / CHARGE 
>
> regards 
>
> Juerg 
> -------------------------------------------------------------- 
> Juerg Hutter                         Phone : ++41 44 635 4491 
> Institut für Chemie C                FAX   : ++41 44 635 6838 
> Universität Zürich                   E-mail: hut... at chem.uzh.ch 
> <javascript:> 
> Winterthurerstrasse 190 
> CH-8057 Zürich, Switzerland 
> --------------------------------------------------------------- 
>
> -----cp... at googlegroups.com <javascript:> wrote: -----To: cp2k <
> cp... at googlegroups.com <javascript:>> 
> From: CP2K user 
> Sent by: cp... at googlegroups.com <javascript:> 
> Date: 06/30/2017 11:53AM 
> Subject: [CP2K:9180] adding charge to surface 
>
> Dear all, 
> I was wondering, is there a practical way to add charge to the surface in 
> DFT calculations by using CP2K? 
>
>
>
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