[CP2K-user] [CP2K:19321] Re: Is is possible to output Fe1 (spin up) and Fe2 (spin down) information in the -pos-1.xyz file

[Kejiang Li]

Dear Dr. Fabian,

Thanks a lot for your suggestion. 

I read the tutorial, and it said "*Only valid for the XMOL format.*" But I 
need the .xyz format.

Anyway, I will try it.

Best regards,
Kejiang

On Monday, October 9, 2023 at 2:56:42 PM UTC+8 fabia... at gmail.com wrote:

> You can use the PRINT_ATOM_KIND keyword for this.
>
>
> https://manual.cp2k.org/cp2k-2023_1-branch/CP2K_INPUT/MOTION/PRINT/TRAJECTORY.html#PRINT_ATOM_KIND
>
> Cheers,
> Fabian
> On Monday, 9 October 2023 at 03:39:58 UTC+2 Moon Yue wrote:
>
>> Dear Li,
>>
>> You can set SUBSYS section in your input file likes this:
>>
>>   &SUBSYS
>>     &KIND Fe1
>>       ELEMENT Fe
>>       BASIS_SET DZVP-MOLOPT-SR-GTH-q16 
>>       POTENTIAL GTH-PBE-q16
>>     &END KIND
>>     &KIND Fe2
>>       ELEMENT Fe
>>       BASIS_SET DZVP-MOLOPT-SR-GTH-q16 
>>       POTENTIAL GTH-PBE-q16
>>     &END KIND
>>
>> May it help you.
>>
>> Yue Qiang
>> 在2023年10月9日星期一 UTC+9 10:16:45<Kejiang Li> 写道：
>>
>>> Dear Colleagues,
>>>
>>> I am currently doing AIMD simulation for FeO system using CP2K. In the 
>>> input file, it is common practice to set two types of Fe atoms, Fe1 (spin 
>>> up) and Fe2 (spin down).  But in the output file, Fe1 and Fe2 are not 
>>> distinguished, as shown in the attached figure.
>>>
>>> As I also need to distinguish Fe1 and Fe2 in the output file (-pos-1.xyz), 
>>> is there any method to distinguish Fe1 and Fe2 in the -pos-1.xyz file? 
>>> Can the cp2k developers modify the code to achieve this function?
>>>
>>> Thanks a lot.
>>>
>>> Kejiang
>>> University of Science and Technology Beijing, China
>>>  [image: CP2K-outputProblem.png]
>>>
>>

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