[CP2K-user] [CP2K:16531] Re: [CP2K]how to set two MAGNETIZATION in the two &KIND section

[Zac Smith]

Dear Nick,
Your advice are very reasonable. 
I try to follow your advice and get a new error. 
Can you check the error? Thanks.
(I attach three files for you to check)

On Saturday, January 29, 2022 at 4:09:17 PM UTC-5 nwi... at berkeley.edu wrote:

> 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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