[QE-users] Interested in difficult to converge systems

[Matthew Marcus]

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 <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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