Wannier function centers

[Thorren Kirschbaum]

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

[hut...@chem.uzh.ch]

Hi

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

regards

Juerg Hutter

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

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