Does the selection coordination type i.e., Cartesian or Fraction, have a certain impact on the structural optimization?

[Hao Liu]

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.

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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 Kühne]

Dear Liu Hao, 

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

Greetings, 

Thomas Kühne

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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

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+49/(0)5251/60-5726