[CP2K-user] [CP2K:16482] Orbital Density

[Thomas Kühne]

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 <thorren100 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
Germany
thomas.kuehne at upb.de
+49/(0)5251/60-5726

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