[CP2K-user] [CP2K:18411] Re: Unit of Wannier spread

[Rajorshi Chattopadhyay]

In addition to these I have one more question:

The file containing the spreads of the wannier functions has two entries
per wannier center (in addition to the serial number). Which of these
should be taken as the spread of the function about its center ? Following
is a sample output file from wannier localisation of Na+ ion:

     4
1_1
     1      0.67298188      0.65032503
     2      0.67596471      0.65237914
     3      0.67596623      0.65238057
     4      0.67596488      0.65237931
Total     2.7008776927    2.6074640523

On Sun, 5 Feb 2023 at 02:12, Rajorshi Chattopadhyay <rajorshichat at gmail.com>
wrote:

> Hello all,
>
> I am trying to print the wannier centers and spreads. I have a couple of
> questions regarding this:
>
> 1. The order in which the wannier centers are printed and the order in
> which the spreads are printed are the same. Is this right ?
> 2. What should be the unit of the wannier spreads ?
>
> I thank you in advance for your help/suggestions.
>
> --
> With Regards,
> Rajorshi Chattopadhyay,
> PhD Researcher in Mineralogy/Crystallography,
> Institut für Geologie und Mineralogie,
> Universität zu Köln, Germany
>
>

-- 
With Regards,
Rajorshi Chattopadhyay,
PhD Researcher in Mineralogy/Crystallography,
Institut für Geologie und Mineralogie,
Universität zu Köln, Germany

​

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