[QE-users] phonon convergence problem of supercells

[Christoph Wolf]

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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