[CP2K-user] [CP2K:19320] Re: Is is possible to output Fe1 (spin up) and Fe2 (spin down) information in the -pos-1.xyz file

[fabia...@gmail.com]

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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