[CP2K-user] [CP2K:16484] Orbital Density

[Thorren Kirschbaum]

When calculating the wannier function centers I get an xyz file containing 
their coordinates and another value in a fourth coulumn. What is this value?

tkuehne schrieb am Freitag, 21. Januar 2022 um 13:19:38 UTC+1:

> Dear Thorren, 
>
> you can directly calculate the Wannier centers and it’s associated centers 
> within CP2K via: CP2K_INPUT 
> <https://manual.cp2k.org/trunk/CP2K_INPUT.html> / FORCE_EVAL 
> <https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL.html> / DFT 
> <https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT.html> / LOCALIZE 
> <https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/LOCALIZE.html> 
>
> Greetings, 
> Thomas
>
> Am 21.01.2022 um 09:40 schrieb Thorren Kirschbaum <thorr... at gmail.com>:
>
> Hi everyone,
>
> I want to calculate the center of an orbital from a CP2K calculation. How 
> exactly the "center of an orbital" is defined is to some extent arbitrary, 
> e.g., it could be the point in space of maximum density or a wannier 
> funciton center or any other definition that makes sense. Is there a 
> straightforward way to calculate such a property, either within CP2K or 
> with a suitable post-processing tool?
>
> Thanks in advance and best
> Thorren
>
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> ==============================
> Thomas D. Kühne
> Dynamics of Condensed Matter
> Chair of Theoretical Chemistry
> University of Paderborn
> Warburger Str. 100
> D-33098 Paderborn
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