Fig. 3: Convergence path visualization.
From: A robust, simple, and efficient convergence workflow for GW calculations
Visualization of the convergence paths taken by both algorithms to converge Si (a) and LiF (b) on the k-point grid with the highest density. CS: The red path indicates the convergence path. Each cross represents a GW calculation. The end point is indicated by a larger cross. SOTA: The black circles show the calculations performed for each six-point grid (shaded areas) to fit Eq. (7). The colored circles are the suggested convergence points. The circle of the final point is marked with an additional red dot. The colors of the squares in the background indicate the deviation of the final fit function F to the gap from the reference calculation, i.e. ∣ΔRF(Nb, Gcut)∣.
