[CP2K-user] Exact format of topology (psf) files

[Sarah Allec]

Hello,

I've ran into an error that is relatively known:

 Two molecules have been defined as identical molecules but atoms mismatch 
charges!!
          26           0

A brief Google search indicates that the most likely problem is the format 
of my topology files; however, I'm confused about what exactly is wrong 
with mine and how to correct them (see attached files). Is there a link 
that shows the *exact* format that CP2K requires (i.e., length of columns, 
etc.)? Or can anyone spot the errors in my files?

Also, I don't think this error is related to my input files, but I can 
upload those also if deemed helpful.

Thank you,
Sarah

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