[Wannier] Recreating radial wavefunctions from pw2wannier90 or wannier90 outputs

[Giovanni Pizzi]

Dear Erica,
I am not sure if I'm misunderstanding your question, anyway here are some answers based on what I think you might need:

- the initial projections are generated by the interface code (e.g. pw2wannier90) so you should try to have them printed there. Anyway, their analytical form is tabulated in the user guide so you should be able to create their numerical representation on a grid yourself.

- Those, anyway, are just the starting point of the Wannierisation. The code computes the WFs and then uses the minimised U matrices (unitary transforms), and the UNK files from the ab-initio code (periodic part of the Kohn-Sham wavefunctions) to plot the final WFs in real space (there is a flag in the input to have W90 print the xsf files, or also in cube format). The flags, and the detailed specification of the format of the various files, is explained in detail in the Wannier90 user guide.

- if what you want is just the numerical data in the XSF (so, the Wannier functions in real space), you can just open and parse the XSF file, the numbers are in there (the XSF format is well documented, just google for 'xsf specification'). There might even be codes around that already parse it, probably.

Best,
Giovanni

P.S.: remember to sign your emails with your affiliation

--
Giovanni Pizzi
Theory and Simulation of Materials and MARVEL, EPFL
http://people.epfl.ch/giovanni.pizzi
http://nccr-marvel.ch/en/people/profile/giovanni-pizzi

On 28 Oct 2020, at 19:40, Erica Kotta <eck325 at nyu.edu<mailto:eck325 at nyu.edu>> wrote:

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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