It works decently well if you add a smearing (and a few more bands, but this is done automatically): occupations = 'smearing' smearing = 'gaussian' degauss = 0.01
Paolo On Wed, Jun 23, 2021 at 8:12 AM Haoran Wang <whr1...@gmail.com> wrote: > 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 > > > ************************************************************************************** > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu) > users mailing list users@lists.quantum-espresso.org > https://lists.quantum-espresso.org/mailman/listinfo/users -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udine, via delle Scienze 206, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
_______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
