Dear Jay, thank you for your suggestion. I tried decreasing mixing_alpha and increasing nmix_ph to 5 (this seems to be the maximum) but it does not help. Convergence can be achieved by increasing the k-grid back to the original size but that would basically mean I over-sample the BZ now by a factor of 2x2x2=8 (?).
CsPbBr3 has a gap of ~2 eV at DFT level and scf convergence only takes ~10 iterations so it seems to be quite "tame" on the level of electronic structure... Best, Chris -- Postdoctoral Researcher Center for Quantum Nanoscience, Institute for Basic Science Ewha Womans University, Seoul, South Korea
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