[CP2K-user] [CP2K:21304] Re: The calculation of trigonal Al2O3 with PBE0 functional can't converge

[Marcella Iannuzzi]

Hello ..

Have you considered to modify some parameters, like the screening 
parameters and the cutoff for the truncation of the interaction potential?
Regards
Marcella

On Monday, March 24, 2025 at 11:20:40 AM UTC+1 rockerl... at gmail.com wrote:

> Hello,
>
> I am trying to calculate the excited state of trigonal Al2O3 with 
> PBE0 functional, while using a PBE converged wavefunction as the initial 
> guess for the PBE0 calculation. Unfortunately, the calculation never 
> converges. But when similar operations are applied to cubic Al2O3, the 
> calculations converge easily.
>
> Why does this happen? What should I do to make the trigonal Al2O3 
> calculation converge with PBE0 functional?
>

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