[CP2K-user] [CP2K:19319] Re: Is is possible to output Fe1 (spin up) and Fe2 (spin down) information in the -pos-1.xyz file

[Moon Yue]

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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