[Wannier] Deducing weight of the Wannier function.

[elchatz at auth.gr]

Dear Stepan,

Thank you, I was able to extract it from the 'Line profile'  
functionality in VESTA.

Regards,

Eleni



Quoting Stepan Tsirkin <tsirkinss at gmail.com>:

> Dear Eleni,
>
> With wannier_plot parameter you may get the full distribution of a Wannier
> function in real space on a regular grid as an xsf file. From that file in
> principle one can extract any information needed.
>
> A gussian is hardly a meaningful approximation, because normally good
> wannier functions decay exponentially for large radius, not exp(-r^2). And
> simetimes thety decay only algebraically. Also for p and f states the WF is
> actually zero at the center.
>
> Regards,
> Stepan Tsirkin.
> University of Zurich.
> http://wannier-berri.org
>
>
> пн, 1 мар. 2021 г., 16:25 <elchatz at auth.gr>:
>
>> Hello,
>>
>> I see a lot of papers that give the weight of the Wannier function as
>> a function of distance from the center, and I was wondering if there
>> is an easy way to extract this in order to assess localization
>> properties. For example, would a gaussian fit from the WF center to a
>> radius equal to the spread be a appropriate?
>>
>> Note that I will also accept any tutorials on this if there exist.
>>
>> Regards,
>>
>> Eleni
>>
>>
>> --
>> Dr. Eleni Chatzikyriakou
>> Computational Physics lab
>> Aristotle University of Thessaloniki
>> elchatz at auth.gr - tel:+30 2310 998109
>>
>> _______________________________________________
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>>



-- 
Dr. Eleni Chatzikyriakou
Computational Physics lab
Aristotle University of Thessaloniki
elchatz at auth.gr - tel:+30 2310 998109