Fig. 5: Summary of the effect of several ingredients of the extended PDWF algorithm on the quality of Wannier interpolation.
Histogram (red) and cumulative histogram (blue) of band distance η2 for our test set of 200 structures, using different algorithms and projectors (all without SOC). All sets of calculations use the same number of projectors and same configurations of semi-core states. All frozen windows were set to EF + 2 eV (CBM + 2 eV) for metals (insulators and semiconductors). a ED with the default all-hydrogenic AOs; b ED with the corrected all-hydrogenic AOs (see Table 1); c PDWF with the corrected all-hydrogenic AOs; d ED with PAOs and external hydrogenic AOs; and e PDWF with PAOs and external hydrogenic AOs. The orange (green) vertical lines are the mean (median) band distance η2, whose values are shown in the legend of each panel. The difference and the relation between each set of data are shown in the top right panel. Additional comparisons with further combinations of disentanglement method and starting projectors can be found in Supplementary Section IV.
