[CP2K-user] [CP2K:21076] The calculation of Al2O3 with PBE0 functional can't converge.

[Lucas Lodeiro]

Hi,

did you try using a PBE converged wavefunction as the initial guess for the
PBE0 calculation? It is the safest way to run a hybrid functional
calculation in these cases.

Regards - Lucas

El dom, 26 ene 2025 a las 4:13, 'Junyu' via cp2k (<cp2k at googlegroups.com>)
escribió:

> Hello,
>
> I am trying to calculate the orbit information of Al2O3 with
> PBE0 functional. Unfortunately, the calculation never converges. But when
> similar operations are applied to MgO and SiO2, the calculations converge
> easily.
>
> What should I do to make the Al2O3 calculation converge with
> PBE0 functional?
>
>
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