[CP2K-user] [CP2K:18426] Re: Unit of Wannier spread

[Rajorshi Chattopadhyay]

Hello Dr.Hutter,

I thank you for your reply.

I find the following lines in the cp2k localization output file -

LOCALIZATION| Computing localization properties for OCCUPIED ORBITALS. Spin:
1

    Spread Functional     sum_in -w_i ln(|z_in|^2)    sum_in w_i(1-|z_in|^2)


Spread Functional     sum_in -w_i ln(|z_in|^2)    sum_in w_i(1-|z_in|^2)

    Total Spread (Berry) :                   2.6523857219
2.4557091128


I think these definitions of spreads are the ones described in the PRB61-15
Berghold and Mundy paper (Eq 13 and 14). But a leading (1/(2*pi)**2) in the
equations is missing here. Do you know if this is the case ?  Please let me
know, if you know the cp2k module where these functionals are getting
calculated. I can have a look at the implementations myself.


Thank you in advance

On Wed, 8 Feb 2023 at 11:07, Jürg Hutter <hutter at chem.uzh.ch> wrote:

> Hi
>
> that are two alternative definition of the spread (2nd moment). See the
> relevant publication or the
> code for exact definitions.
> Units are "internal", so it is all in atomic units. In this case probably
> scaled by the lattice constant^2.
> You need to do some tests (e.g. change box length).
>
> regards
> JH
>
> ________________________________________
> From: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of Rajorshi
> Chattopadhyay <rajorshichat at gmail.com>
> Sent: Sunday, February 5, 2023 11:27 PM
> To: cp2k at googlegroups.com
> Subject: [CP2K:18411] Re: Unit of Wannier spread
>
> 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<mailto: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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-- 
With Regards,
Rajorshi Chattopadhyay,
PhD Researcher in Mineralogy/Crystallography,
Institut für Geologie und Mineralogie,
Universität zu Köln, Germany

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