[CP2K-user] [CP2K:18659] SCF converge problem for Ceria

['Debmalya Ray' via cp2k]

Ce is a tricky element with outer electronic configuration 4f1 5d1 6s2
which is open shell. On the other hand Ce(IV) is closed shell. So most
quantum chemistry codes struggle to converge for Ce for first few scf
cycles. In my experience running an unrestricted calculation (UKS) helps
the convergence. However, once first scf cycle is converged things become
simpler.

Best,
Debmalya

On Wed, Apr 12, 2023 at 9:57 PM Jessie wang <wangchuyan123 at gmail.com> wrote:

> Dear All,
>
> I utilized cp2k for DFT+U cell optimization of CeO2, expecting faster
> processing. However, after testing various parameters for cell
> optimization, I observed slow SCF convergence, which resulted in a
> time-consuming cell optimization process of nearly 3 hours.
>
> The reference cell parameters were 5.47 x 5.47 x 5.47. The DA-calculated
> cell parameters were 5.484, which is acceptable, but it took nearly 3 hours
> to finished the cell optimization run. However, OT required over 3 hours to
> complete one ionic step, and never got any information for force.
>
> I have attached my input and output files containing the results for both
> DA and OT.
>
> I would greatly appreciate any suggestions to address this issue.
>
> Thank you !
>
>
> Best,
> Jessie
>
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