[QE-users] Looking for systems that are difficult to converge with SCF

[Thomas Brumme]

Dear John,

I don't know if somebody already answered but I have some general input:
What I found really difficult to converge are magnetic systems with SOC 
(i.e., full-relativistic calculations with unpaired spins).
A typical example I was interested in (even if I cannot provide an input 
atm) are 2D transition-metal dichalcogenides with
adsorbed single-molecule magnets such as metal-phthalocyanines or 
porphyrins. I guess the problem is also due to the size
of the systems but you could also try a heavy atom on top of a chalcogen 
defect which reduces the system size.

Other system could be systems with 2 different stable charge states if 
you use DFT+U but there I don't have an example.

Regards

Thomas

On 8/12/19 8:35 PM, John McFarland wrote:
>
> Dear all,
>
>
> I'm trying to find systems that are difficult to converge with SCF.  
> This includes systems where the energy will fluctuate with SCF 
> iterations, or systems that converge to a local minimum or excited 
> state.  Any info on where I could find or produce such systems, or 
> even actual input files, would be most welcome.
>
>
> Best regards,
>
>
> John McFarland
>
>
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-- 
Dr. rer. nat. Thomas Brumme
Wilhelm-Ostwald-Institute for Physical and Theoretical Chemistry
Leipzig University
Phillipp-Rosenthal-Strasse 31
04103 Leipzig

Tel:  +49 (0)341 97 36456

email: thomas.brumme at uni-leipzig.de

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