Dear John, Currently a known bug of gradients from hybrid functionals provides what you need. Try eg. B3LYP. (If you are aiming at it from a theoretical point of view, i would suggest weakly bonded, eg. vdW systems or -to the contrary- strongly bonded systems where bond length changes the type of bonding. The former is a low gradient problem, the latter is coming from a perturbed chemical bonding.)
HTH, t On Thu, Jul 30, 2020 at 7:13 PM John McFarland <[email protected]> wrote: > > Dear all, > > I'm interested in systems where SCF has trouble converging to self > consistency and instead keeps fluctuating. In particular I would really like > any input files of such systems. > > Best Regards, > John McFarland > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) > users mailing list [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
