[Wannier] Recreating radial wavefunctions from pw2wannier90 or wannier90 outputs

Erica Kotta eck325 at nyu.edu
Wed Oct 28 19:40:35 CET 2020


Hello,

I have a Wannier90 output where I have projected a group of isolated bands
onto a set of p- and d-orbitals.

Is it possible to see the radial wave functions used by the Wannier90
software? I see in the User Guide tables 3.1-3.3 they list the angular
functions and then a possible choice of radial functions, but is there a
way to see the actual form that was used, that represents the actual basis?
Does it entail outputting the Umn matrices, and using the UNK...NC to
recreate them as in Equations 1&2 in Wu's paper (
https://www.labxing.com/files/lab_data/496-1580695056-bV5W1jk8.pdf)?
(And if this is the case, how do you open/read these UNK...NC files?)

Basically, I was wondering if I could get some set of numerical data
representing what we see when we plot the xsf files in xcrysden.

Thank you very much in advance,
Erica
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