[CP2K-user] The charged box in CP2K

[Marcella Iannuzzi]

Dear Zhi,

set the charge with the CHARGE keyword in DFT section and switch off PBC 
(in CELL and POISSON) .
Regards 
Marcella


On Thursday, February 21, 2019 at 4:16:01 AM UTC+1, ning... at gmail.com 
wrote:
>
> Hi all,
>   Now I need to calculate the charged ion in CP2K to obtain the IP of 
> element. I need to calculate the Fe+ and Fe2+. These are just isolated ion. 
> But the box is not neutral. How can we calculate the charged ion in CP2K?
>   With my best regards,
>   Zhi 
>
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