[CP2K-user] [CP2K:16533] Re: [CP2K]how to set two MAGNETIZATION in the two &KIND section

[Zac Smith]

Dear Nick,
Thanks for your help. I can run the input file successfully. 

Now, I have a new problem. I set spin polarization (UKS) and 
RELAX_MULTIPLICITY (optimized spin multiplicity) in the input files
When I run two different input files for different input parameter: 
RELAX_MULTIPLICITY = 1 and 3 .

I get two same result output file. Can you help me check the problem? 
Thanks.
(attach 4 files for you to check) 


On Saturday, January 29, 2022 at 7:24:14 PM UTC-5 nwi... at berkeley.edu wrote:

> 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 <qingxi... 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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>>
>

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