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
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_______________________________________________
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
