Dear Stepan,
Thank you, I was able to extract it from the 'Line profile'
functionality in VESTA.
Regards,
Eleni
Quoting Stepan Tsirkin <tsirki...@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 <elch...@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
elch...@auth.gr - tel:+30 2310 998109
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--
Dr. Eleni Chatzikyriakou
Computational Physics lab
Aristotle University of Thessaloniki
elch...@auth.gr - tel:+30 2310 998109
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