[CP2K-user] [CP2K:19318] Is is possible to output Fe1 (spin up) and Fe2 (spin down) information in the -pos-1.xyz file

[Kejiang Li]

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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