Thanks Frederick,<div>So, just for absolute clarification: </div><div>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 (?)</div><div>eftrsd</div><div><br /></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Sunday, June 28, 2026 at 8:56:22 PM UTC+3 Stein, Dr. Frederick wrote:<br/></div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">Dear Rashed (?),
<br>The coordinates are taken from the coordinates given by the respective 
<br>XYZ-file or the geometry defined in the &COORD-section. Coordinates are only 
<br>centred if the &CENTER_COORDINATES 
<br>(<a href="https://manual.cp2k.org/cp2k-2026_1-branch/CP2K_INPUT/FORCE_EVAL/SUBSYS/TOPOLOGY/CENTER_COORDINATES.html" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=en&q=https://manual.cp2k.org/cp2k-2026_1-branch/CP2K_INPUT/FORCE_EVAL/SUBSYS/TOPOLOGY/CENTER_COORDINATES.html&source=gmail&ust=1782845508836000&usg=AOvVaw1LILGTBTHhuqU_TNqrBP2D">https://manual.cp2k.org/cp2k-2026_1-branch/CP2K_INPUT/FORCE_EVAL/SUBSYS/TOPOLOGY/CENTER_COORDINATES.html</a>) 
<br>section is active).
<br>HTH,
<br>Frederick
<br>
<br>Am Sat, 27 Jun 2026 22:53:15 -0700 (PDT) schrieb "<a href data-email-masked rel="nofollow">rashe...@gmail.com</a>" 
<br><<a href data-email-masked rel="nofollow">rashe...@gmail.com</a>>:
<br>> How does CP2K define the cell around a molecule?
<br>> Does it centre the cell about the axes' origin (0,0,0)? 
<br>> Or does it define point (0,0,0) as a corner of the cell?
<br>> 
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<br>
<br>Dr. Frederick Stein
<br>Scientific Computing Core
<br>CASUS - Center for Advanced Systems Understanding, Görlitz
<br>Helmholtz-Zentrum Dresden-Rossendorf e.V. (HZDR)
<br></blockquote></div>

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