Energy window for wien2wannier

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SUMMARY

The discussion centers on defining the energy window for the init_w2w function in the wien2wannier software, which is used to extract Wannier functions from wien2k calculations. The user encounters an error when attempting to use the outputfind file values of emin = -999.00 eV and emax = 999.00 eV, with efermi set at 0.6124 Ry. The error message indicates that the specified energy range does not match any bands, suggesting that the energy window may need to be adjusted to align with the actual band structure of the material being analyzed.

PREREQUISITES
  • Familiarity with wien2k software for electronic structure calculations
  • Understanding of Wannier functions and their applications
  • Knowledge of energy bands and Fermi levels in solid-state physics
  • Experience with command-line operations in computational materials science
NEXT STEPS
  • Review the wien2wannier documentation on setting appropriate energy windows
  • Learn how to analyze band structures using wien2k output files
  • Investigate methods for determining optimal energy ranges for Wannier function extraction
  • Explore troubleshooting techniques for common errors in wien2wannier and wien2k
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Researchers and practitioners in computational materials science, particularly those working with electronic structure calculations and Wannier function analysis using wien2k and wien2wannier.

mouadbennana
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TL;DR
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.
 

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