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 > > _______________________________________________ > Wannier mailing list > Wannier@lists.quantum-espresso.org > https://lists.quantum-espresso.org/mailman/listinfo/wannier >
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