Mam, It depends much on what you want to calculate (geometry? energies?). Try a few, start with PBE (with small model systems, yet including possibilities for H bonds to form). Test a few with nonlocal terms, eg. vdW-DF* and rVV10. t
On Thu, Jul 30, 2020 at 7:44 PM Matthew Marcus <[email protected]> wrote: > > I've had similar issues with convergence on, for instance a Ni3F2(OH)4 > structure related to layered Ni(OH)2. What functional would you suggest > for that? > mam > > On 7/30/2020 10:44 AM, Tamas Karpati wrote: > > 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 > > > _______________________________________________ > 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
