[QE-users] scf of organic molecule does not converge

[Haoran Wang]

Hi QE users,

I have been trying to run the scf of a molecule below for many days. It
never converged. The configuration is from Gaussian optimization, so it
should be sensible. I did try other configurations obtained from MD
simulations and still no convergence. I tried different pseudo-potentials
(PBE-PAW, PBE-US, LDA-US) and also tried tuning the parameters
(mixing_beta, mixing_mode, ecutrho...), still no convergence. Could
somebody help me and see why this happens?

Thanks,
Haoran Wang
Utah State University

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