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

[Nicholas Winner]

You forgot to close the first kind section. It needs &END KIND. Also, don't
forget to change the names of Fe to Fe_up and Fe_down in the coord section
so cp2k knows which atom is which.

On Sat, Jan 29, 2022 at 3:13 PM Zac Smith <qingxinzhang6 at gmail.com> wrote:

> 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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