Wrapping Wannier Centers

[Hana]

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!

[Peter Yang]

Hi Hana,

Could you provide the input files?

Thanks 

Peter