[CP2K-user] [CP2K:22296] How does CP2K define the cell around a molecule?

[Stein, Dr. Frederick]

Dear Rashed (?),
The coordinates are taken from the coordinates given by the respective 
XYZ-file or the geometry defined in the &COORD-section. Coordinates are only 
centred if the &CENTER_COORDINATES 
(https://manual.cp2k.org/cp2k-2026_1-branch/CP2K_INPUT/FORCE_EVAL/SUBSYS/TOPOLOGY/CENTER_COORDINATES.html) 
section is active).
HTH,
Frederick

Am Sat, 27 Jun 2026 22:53:15 -0700 (PDT) schrieb "rashe... at gmail.com" 
<rashedeffat at gmail.com>:
> How does CP2K define the cell around a molecule?
> Does it centre the cell about the axes' origin (0,0,0)? 
> Or does it define point (0,0,0) as a corner of the cell?
> 
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Dr. Frederick Stein
Scientific Computing Core
CASUS - Center for Advanced Systems Understanding, Görlitz
Helmholtz-Zentrum Dresden-Rossendorf e.V. (HZDR)

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