[Wannier] xsf files and plotting of the Wannier f

[Mostofi, Arash]

Dear Santi

Thanks for using the mailing list. In future, please include your full name and affiliation — it’s one of the rules of etiquette of this list!

I refer you to the User Guide at http://www.wannier.org/support/ and the input parameters relating to plotting, wannier_plot*. The plotting functionality within wannier90 relies on the underlying DFT code providing the periodic parts of the Bloch eigenstates on a real-space grid (the so-called “UNK*” files). With quantum-espresso, for example, these files are written out by pw2wannier90.x by including the line write_unk = true in its input file. I think the wien2wannier interface (https://wien2wannier.github.io) does things a bit differently (though I am happy to be corrected by any Wien2k-Wannier experts on the forum) in that you provide the interface program with the final U-matrix for the Wannier transformation and the interface program then does the plotting.

Best wishes,

Arash

—
Professor Arash Mostofi — www.mostofigroup.org<http://www.mostofigroup.org>
Director, Thomas Young Centre @Imperial
Imperial College London

On 5 May 2020, at 16:33, sblanco <sblanco at dipc.org<mailto:sblanco at dipc.org>> wrote:

Dear experts,
I am learning Wannier90 in the lockdown times but have problems to plot the Wannier functions.
After the successful DFT calculation with Wien2k, wien2wannier and wannier90, the sxf files do not appear.
The wannierization seems to be correct, as the DFT and Wannier band structures are similar.
Is there any intermediate step I am missing or some input required in the .win file?
Can anyone guide me through these steps?
Thanks a lot for your help and stay healthy.
Best
Santi
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