Hello. Good day. How do I find the value of the optical bandgap of materials in the Wien2k package. Where and in what files are these values stored?
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You can find this information in the file case.output2, where the eigenvalues are listed. For a semiconductor, it looks something like this:
band 28 0.1112216958 0.3354730130 0.100000D+01
band 29 0.1936082497 0.5159852770 0.100000D+01
band 30 0.1936082497 0.5159852770 0.100000D+01
band 31 0.5255548921 0.7733438012 0.000000D+00
band 32 0.5255548921 0.7733438012 0.000000D+00
band 33 0.5685669299 0.8969403902 0.000000D+00
The third and fourth columns are the minimum and maximum values of energy for each band, respectively, and the last column is its occupation number. In the above example, the bandgap is between band 31 (conduction) and 30 (valence) and is equal to 0.525-0.515=0.01 Ry. To check if it is a direct or indirect bandgap, you need to plot the band structure.