[CP2K-user] [CP2K:18075] Re: SCF run NOT converged

[Matt Watkins]

There have been a few papers on CeO2 with cp2k published:
Hahn, K.R., Iannuzzi, M., Seitsonen, A.P. and Hutter, J., 2013. Coverage 
effect of the CO2 adsorption mechanisms on CeO2 (111) by first principles 
analysis. The Journal of Physical Chemistry C, 117(4), pp.1701-1711.

Baumann, N., Lan, J. and Iannuzzi, M., 2021. CO2 adsorption on the pristine 
and reduced CeO2 (111) surface: Geometries and vibrational spectra by first 
principles simulations. The Journal of Chemical Physics, 154(9), p.094702.

they might include details of the computational set up used. Fully oxidised 
CeO2 is a wide band insulator so there should be no real problems with 
electronic convergence if cell etc are correct...
Matt
On Thursday, 24 November 2022 at 11:14:06 UTC wangch... at gmail.com wrote:

> Deal all,
>
> I am doing an optimization of CeO2(100), but the SCF run is not 
> converging. I have tried different parameters and options like MIXING 
> method and different ALPHA values, DIAGONALIZATION, OT PRECONDITIONER 
> options, MGRID etc but none of them worked. 
> I really appreciate if anyone can help me or has any advice on this 
> situation. Please see the setup details in the attachment. 
>
> Best,
>
> Jessie
>

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