[CP2K-user] [CP2K:18818] Wrapping Wannier Centers

Hana holiaei2 at illinois.edu
Tue May 16 20:17:18 UTC 2023

Hello CP2K Community,

I have a gaseous sysem with a cell size equal to 30 A (defined in the input 
file) and there is no periodic boundary condition. I perform single point 
calculation to get the wannier functions along with the wannier centers. 
The wannier centers' data appear to be unwrapped, so, I want to wrap it 
using the cell size. Upon checking the wannier function output, I notice 
that the cell size is shown to be 30.079983 A which is different from the 
input value (30 A). Although the difference is small, I wonder what the 
source of discrepancy is and which number I should use for wrapping the 
Wannier center coordinates.

Thanks for your help!

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