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We have recently implemented a new version of the quasiparticleself-consistent GW (QSGW) method in the ecalj package released athttp://github.com/tkotani/ecalj. Since the new version of the ecalj isnumerically stable and accurate compared to the previous versions, we canperform calculations easily without being bothered with setting inputparameters. Here we examine its ability to describe energy band properties,e.g., band-gap energy, eigenvalues at special points and effective mass, forvariety of semiconductors and insulators. We treat C, Si, Ge, Sn, SiC (in 2H,3C, and 4H structures), (Al, Ga, N)x(N, P, As, Pb), (Zn, Cd, Mg)x(O, S, Se,Te), SiO2, HfO2, ZrO2, SrTiO3, PbS, PbTe, MnO, NiO, and HgO. We propose that ahybrid QSGW method, where we mix 80 percent of QSGW and 20 percent of LDA,gives universally good agreement with experiments for these materials.

Accurate energy bands calculated by the hybrid quasiparticle self-consistent GW method implemented in the ecalj package