[CP2K-user] [CP2K:16530] Re: [CP2K]how to set two MAGNETIZATION in the two &KIND section

[Nicholas Winner]

The "KIND" sections maps properties to atoms of that type. You cannot have 
conflicting information for an atom's properties. This is why you can 
specify multiple "KIND" sections. In your case, it would be:

&KIND Fe_up
     Element Fe
     MAGNETIZATION  4.297
     ...
&END
&KIND Fe_down
     Element Fe
     MAGNETIZATION  -4.297
     ...
&END

Note that because we are using an "alias" for these kinds, we must specify 
what element it refers to.

-Nick

On Saturday, January 29, 2022 at 10:52:17 AM UTC-8 qingxi... at gmail.com 
wrote:

> Hi there, 
> Due to AFM structure, the net magnetization is zero.
> I plan to set one Fe MAGNETIZATION  -4.297 
>        and another Fe MAGNETIZATION  4.297.
>
> But according to MAGNETIZATION definition from CP2K input manual, 
>
>
> MAGNETIC {Logical}
>
> *Calculate also magnetic moments, only implemented without periodic 
> boundaries*
>
> This keyword cannot be repeated and it expects precisely one logical.
>
> The lone keyword behaves as a switch to .TRUE.
>
> Default value: .FALSE.
>
>
> Can you give me some suggestion about 
> setting two magnetization for two atoms ? Thanks.
> I attach a file that  MULTIPLICITY  = 1 for you to check.
>
>
> Have a good weekends
> Zac
>

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