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#1 | Wannier inpgen datum

Tue Nov 12, 2024 4:09 pm

Hi everyone,

I'm trying to run FLEUR with Wannier90. Thanks to the posts on this forum, I should have been able to configure FLEUR correctly. The problem is that I'm unable to obtain all the Wannier90 settings in the inp.xml file, as described in many tutorials and examples on the official FLEUR website.

After configuring my "build" folder, I have the inpgen and FLEUR programs (exactly as in the "build" folder before I managed to integrate the Wannier90 library as well). In all the Wannier90 tutorials (i.e. "Pt: Construction of MLWFs with SOC and calculation of the Pauli spin matrices for Wannier interpolation") on the website, it says "run inpgen2 -f input.inp", where input.inp is the file with my system. The fact is that I don't have this "inpgen2" file.
Could someone help me solve my issue?

Thanks

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#2 | RE: Wannier inpgen datum

Fri Nov 15, 2024 4:49 pm (Last edited: Fri Nov 15, 2024 4:50 pm)

"inpgen2" nowadays is just "inpgen".

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Generation of eig.hdf file for Wannier functions after hybrid functional DFT �