Energy window for wien2wannier

Thread starter mouadbennana
Start date Oct 16, 2024
Tags

Energy Functions

AI Thread Summary

The user is seeking assistance with defining the energy window for the init_w2w process in wien2wannier after performing wien2k calculations. They report that the outputfind file indicates an energy range from -999.00 eV to 999.00 eV, with an Fermi energy of 0.6124 Ry. However, using these values results in an error message stating "No match." The user is looking for guidance on resolving this issue to successfully obtain Wannier functions. Clarification on the correct energy window parameters is needed to proceed.

Oct 16, 2024

mouadbennana

TL;DR Summary: using wien2wannier as an interface between Wien2k and Wannier90 to obtain maximally localized Wannier functions from Wien2k calculations.

Hi all, I hope someone can help me with this:

I am working with wien2wannier to obtain Wannier functions from wien2k calculations, but I am struggling to define the energy window needed for the init_w2w.

The outputfind file shows emin = -999.00 eV, emax = 999.00 eV, and efermi = 0.6124 Ry. However, when I use these values, I receive the following error message:

findbands -all [-999.0 999.0]

../x_lapw: No match.

If you can provide any help, I would be thankful.