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 **************************************************************************************
23S2V_relax.in
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