[QE-users] Interested in difficult to converge systems

[Tamas Karpati]

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 <jm18ec at my.fsu.edu> 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
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