[CP2K-user] [CP2K:18534] Does the selection coordination type i.e., Cartesian or Fraction, have a certain impact on the structural optimization?

[Thomas Kühne]

Dear Liu Hao, 

no your fractional coordinates are identical to the cartesian, the results are identical too. 

Greetings, 
Thomas Kühne

> Am 16.02.2023 um 14:03 schrieb Hao Liu <chdlhao at gmail.com>:
> 
> Dear developers and users of CP2K
> I am fitting the Birch–Murnaghan equation of states method to do the structural optimization. Because the lattice victors are changed, does the description of atomic coordination, i.e., Cartesian or Fraction have a certain impact on the results. Will the atoms run out of the lattice. And if this question is related to the periodic boundary conditions.
> Best regards.
> 
> 
> ==========================================================
> Liu Hao
> Mater student in Guizhou University
> School of Mechanical Engineering
> Thin solid film group
> Jiaxiu South Road, Huaxi District
> Guiyang City, Guizhou Province, China
> =========================================================
> 
> 
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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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