SCF run NOT converged

Jessie wang

unread,

Nov 24, 2022, 6:14:06 AM11/24/22

to cp2k

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

cp2k.inp

cp2k.out

Matt Watkins

unread,

Nov 24, 2022, 6:30:36 AM11/24/22

to cp2k

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

Jessie wang

unread,

Nov 24, 2022, 7:38:56 PM11/24/22

to cp2k

Thank you so much Matt, I'm about to try them right now.

Best,

Jessie

Reply all

Reply to author

Forward