[CP2K-user] The charged box in CP2K

ningz... at gmail.com ningz... at gmail.com
Thu Feb 21 16:16:26 UTC 2019

Thank you! Do I need to center the atom in the box? My box is large, and it 
is 20*20*20.

在 2019年2月21日星期四 UTC-8上午12:30:51,Marcella Iannuzzi写道:
> 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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