[CP2K-user] [CP2K:16506] Wannier function centers

Thorren Kirschbaum thorren100 at gmail.com
Wed Jan 26 15:31:57 UTC 2022

Hi everyone, 

when computing Wannier funciton centers in periodic boundary conditions, 
the centers are often localized outside my simulation box. Can I just map 
them into the box / are they also periodic?
Also, for the Wannier function centers I get a file containing their xyz 
coordinates and another value in a fourth coulumn. What is this value? I 
could not find a hint in the manual. Does it describe how well the 
localization worked / how "local" the wannier funciton finally is?

Many thanks in advance and best

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