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

[hutter at chem.uzh.ch]

Hi

yes, Wannier centers also follow PBC.
The forth column is the spread (2nd moment) of the function.

regards

Juerg Hutter

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Juerg Hutter                         Phone : ++41 44 635 4491
Institut für Chemie                E-mail: hutter at chem.uzh.ch 
Universität Zürich                  
Winterthurerstrasse 190
CH-8057 Zürich, Switzerland
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-----cp2k at googlegroups.com wrote: -----
To: "cp2k" <cp2k at googlegroups.com>
From: "Thorren Kirschbaum" 
Sent by: cp2k at googlegroups.com
Date: 01/26/2022 04:32PM
Subject: [CP2K:16506] Wannier function centers

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
Thorren
  
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