[CP2K-user] [CP2K:18453] 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.

==========================================================
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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