[CP2K-user] [CP2K:22299] How does CP2K define the cell around a molecule?

[rashe...@gmail.com]

Thanks Frederick,
So, just for absolute clarification: 
Say I defined a molecule about the origin, with coordinates having positive 
and negative signs, and then used, say,  10*10*10 cell without the  
&CENTER_COORDINATES option, then part of the molecule will not be included 
within the cell? This means the molecule must be shifted to lie within the 
first octant of the xyz space (?)
eftrsd

On Sunday, June 28, 2026 at 8:56:22 PM UTC+3 Stein, Dr. Frederick wrote:

> 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" 
> <rashe... 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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