Fig. 5: Average and max band distance η using random+MLWF and SCDM+MLWF for the valence bands of 81 insulating materials. | npj Computational Materials

Fig. 5: Average and max band distance η using random+MLWF and SCDM+MLWF for the valence bands of 81 insulating materials.

From: Automated high-throughput Wannierisation

Fig. 5

Top (bottom) panel: average (max) band distance η using random+MLWF (green) and SCDM+MLWF (red) obtained using ρk = 0.2 Å−1. SCDM projections perform better than random projections when used in conjunction with the MLWF procedure. The histograms focus on the most relevant interval and few outliers are not shown, in particular the 96% (78/81) of the SCDM+MLWF bands and the 83% (67/81) of the random+MLWF bands exhibit an η < 5 meV, while the 90% (73/81) of the SCDM+MLWF bands and the 74% (60/81) of the random+MLWF bands exhibit an \({\eta }^{\max }\,<\,15\) meV.

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