[CP2K-user] [CP2K:18453] Does the selection coordination type i.e., Cartesian or Fraction, have a certain impact on the structural optimization?

Hao Liu chdlhao at gmail.com
Thu Feb 16 13:03:54 UTC 2023

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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