[CP2K-user] [CP2K:18819] Re: Wrapping Wannier Centers

Peter Yang ptryng123 at gmail.com
Tue May 16 20:35:51 UTC 2023

Hi Hana,

Could you provide the input files?



On Tuesday, 16 May 2023 at 13:17:18 UTC-7 Hana wrote:

> 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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